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 01:14:11 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -482.694 COOR>REMARK E-NOE_restraints: 45.5447 COOR>REMARK E-CDIH_restraints: 1.82349 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.502087E-02 COOR>REMARK RMS-CDIH_restraints: 0.402229 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 29 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 22:25:40 created by user: COOR>ATOM 1 HA MET 1 1.996 -0.979 -1.693 1.00 0.00 COOR>ATOM 2 CB MET 1 1.478 1.038 -2.199 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:07 $ X-PLOR>!$RCSfile: waterrefine11.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 71.872000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.561000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.044000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.768000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.009000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.134000 X-PLOR>evaluate ($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= 2005(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 143(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= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(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= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(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= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(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= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(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= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(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= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(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= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(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= 2179(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 201(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= 2827(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 417(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2254(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 226(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= 2902(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 442(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= 2257(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 227(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= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(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= 2257(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 227(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= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(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= 2257(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 227(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= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(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= 2257(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 227(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= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(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= 2380(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 268(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= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(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= 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= 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= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(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= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(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= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3628(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3700(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 708(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= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3700(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 708(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= 3166(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 530(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= 3814(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 746(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= 3418(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 614(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= 4066(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 830(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= 3619(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 681(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= 4267(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 897(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= 3619(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 681(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= 4267(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 897(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 4297(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 4387(MAXT= 36000) NGRP= 907(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= 3838(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 754(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= 4486(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4450(MAXT= 36000) NGRP= 970(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 4621(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4495(MAXT= 36000) NGRP= 1015(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= 4105(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 843(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= 4753(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4539(MAXT= 36000) NGRP= 1059(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= 4279(MAXA= 36000) NBOND= 3531(MAXB= 36000) NTHETA= 4381(MAXT= 36000) NGRP= 901(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= 4927(MAXA= 36000) NBOND= 3963(MAXB= 36000) NTHETA= 4597(MAXT= 36000) NGRP= 1117(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= 4393(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4419(MAXT= 36000) NGRP= 939(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= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(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= 4393(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4419(MAXT= 36000) NGRP= 939(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= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(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= 4597(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4487(MAXT= 36000) NGRP= 1007(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= 5245(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4703(MAXT= 36000) NGRP= 1223(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= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(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= 5272(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1232(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= 4816(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4560(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 4822(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4562(MAXT= 36000) NGRP= 1082(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= 5470(MAXA= 36000) NBOND= 4325(MAXB= 36000) NTHETA= 4778(MAXT= 36000) NGRP= 1298(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= 4861(MAXA= 36000) NBOND= 3919(MAXB= 36000) NTHETA= 4575(MAXT= 36000) NGRP= 1095(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= 5509(MAXA= 36000) NBOND= 4351(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5230(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5878(MAXA= 36000) NBOND= 4597(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1434(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= 5329(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4731(MAXT= 36000) NGRP= 1251(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= 5977(MAXA= 36000) NBOND= 4663(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1467(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= 5344(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4736(MAXT= 36000) NGRP= 1256(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4736(MAXT= 36000) NGRP= 1256(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(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= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 6265(MAXA= 36000) NBOND= 4855(MAXB= 36000) NTHETA= 5043(MAXT= 36000) NGRP= 1563(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= 5740(MAXA= 36000) NBOND= 4505(MAXB= 36000) NTHETA= 4868(MAXT= 36000) NGRP= 1388(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= 6388(MAXA= 36000) NBOND= 4937(MAXB= 36000) NTHETA= 5084(MAXT= 36000) NGRP= 1604(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= 5740(MAXA= 36000) NBOND= 4505(MAXB= 36000) NTHETA= 4868(MAXT= 36000) NGRP= 1388(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= 6388(MAXA= 36000) NBOND= 4937(MAXB= 36000) NTHETA= 5084(MAXT= 36000) NGRP= 1604(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= 5746(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 4870(MAXT= 36000) NGRP= 1390(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= 6394(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 5086(MAXT= 36000) NGRP= 1606(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= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(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= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 568446 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11098.459 grad(E)=15.459 E(BOND)=232.868 E(ANGL)=90.014 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1155.787 E(ELEC)=-13570.943 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11188.539 grad(E)=14.471 E(BOND)=236.931 E(ANGL)=95.794 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1147.309 E(ELEC)=-13662.389 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11351.557 grad(E)=13.912 E(BOND)=338.564 E(ANGL)=236.862 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1114.469 E(ELEC)=-14035.267 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11538.044 grad(E)=13.004 E(BOND)=482.089 E(ANGL)=149.487 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1088.157 E(ELEC)=-14251.592 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11611.802 grad(E)=13.290 E(BOND)=729.912 E(ANGL)=99.862 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1060.991 E(ELEC)=-14496.383 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11870.824 grad(E)=12.976 E(BOND)=772.581 E(ANGL)=102.698 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1061.401 E(ELEC)=-14801.319 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12054.611 grad(E)=14.450 E(BOND)=1135.618 E(ANGL)=128.667 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1079.258 E(ELEC)=-15391.969 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12473.480 grad(E)=16.757 E(BOND)=985.302 E(ANGL)=204.826 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1124.381 E(ELEC)=-15781.804 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12474.908 grad(E)=16.346 E(BOND)=984.604 E(ANGL)=187.473 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1120.101 E(ELEC)=-15760.901 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12937.726 grad(E)=14.727 E(BOND)=941.172 E(ANGL)=169.908 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1168.105 E(ELEC)=-16210.726 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12937.962 grad(E)=14.631 E(BOND)=938.738 E(ANGL)=164.375 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1166.341 E(ELEC)=-16201.232 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13122.279 grad(E)=13.607 E(BOND)=644.492 E(ANGL)=144.710 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1154.996 E(ELEC)=-16060.292 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13129.392 grad(E)=13.090 E(BOND)=678.276 E(ANGL)=125.416 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1156.409 E(ELEC)=-16083.307 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13216.621 grad(E)=12.635 E(BOND)=570.503 E(ANGL)=103.769 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1153.100 E(ELEC)=-16037.809 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13233.352 grad(E)=12.916 E(BOND)=518.912 E(ANGL)=109.891 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1151.389 E(ELEC)=-16007.359 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13300.106 grad(E)=13.129 E(BOND)=444.445 E(ANGL)=193.667 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1140.815 E(ELEC)=-16072.848 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13302.350 grad(E)=12.882 E(BOND)=453.528 E(ANGL)=170.975 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1142.197 E(ELEC)=-16062.865 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13406.098 grad(E)=12.755 E(BOND)=408.442 E(ANGL)=164.501 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1136.188 E(ELEC)=-16109.044 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13505.730 grad(E)=13.557 E(BOND)=418.907 E(ANGL)=161.373 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1133.733 E(ELEC)=-16213.558 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13741.222 grad(E)=13.731 E(BOND)=552.875 E(ANGL)=134.115 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1103.283 E(ELEC)=-16525.311 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13747.948 grad(E)=14.166 E(BOND)=597.397 E(ANGL)=148.064 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1100.354 E(ELEC)=-16587.577 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13821.300 grad(E)=14.194 E(BOND)=1019.292 E(ANGL)=162.337 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1066.321 E(ELEC)=-17063.065 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13893.441 grad(E)=12.697 E(BOND)=797.701 E(ANGL)=107.757 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1076.633 E(ELEC)=-16869.346 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13942.616 grad(E)=12.541 E(BOND)=728.260 E(ANGL)=105.515 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1073.001 E(ELEC)=-16843.208 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13986.418 grad(E)=12.905 E(BOND)=628.039 E(ANGL)=112.864 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1066.257 E(ELEC)=-16787.395 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | 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 568973 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14039.611 grad(E)=13.594 E(BOND)=563.318 E(ANGL)=179.155 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1078.987 E(ELEC)=-16854.886 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14052.604 grad(E)=12.872 E(BOND)=576.562 E(ANGL)=137.245 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1074.342 E(ELEC)=-16834.567 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14128.207 grad(E)=12.853 E(BOND)=551.927 E(ANGL)=149.859 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1093.619 E(ELEC)=-16917.427 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14143.492 grad(E)=13.212 E(BOND)=559.890 E(ANGL)=169.468 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1111.854 E(ELEC)=-16978.520 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14200.757 grad(E)=13.170 E(BOND)=523.361 E(ANGL)=124.051 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1126.342 E(ELEC)=-16968.327 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14208.982 grad(E)=12.692 E(BOND)=529.201 E(ANGL)=116.932 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1122.078 E(ELEC)=-16971.009 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14262.132 grad(E)=12.535 E(BOND)=540.077 E(ANGL)=112.165 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1127.839 E(ELEC)=-17036.029 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14338.429 grad(E)=13.119 E(BOND)=651.166 E(ANGL)=138.333 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1156.962 E(ELEC)=-17278.706 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-14397.232 grad(E)=13.949 E(BOND)=824.307 E(ANGL)=159.357 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1197.096 E(ELEC)=-17571.806 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14422.569 grad(E)=12.955 E(BOND)=740.679 E(ANGL)=126.543 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1178.751 E(ELEC)=-17462.357 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14546.044 grad(E)=12.580 E(BOND)=641.562 E(ANGL)=111.685 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1204.007 E(ELEC)=-17497.112 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14593.474 grad(E)=13.004 E(BOND)=588.715 E(ANGL)=118.688 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1240.587 E(ELEC)=-17535.279 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | 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 569580 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-14292.839 grad(E)=18.520 E(BOND)=735.053 E(ANGL)=497.678 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1352.218 E(ELEC)=-17871.602 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14645.964 grad(E)=12.642 E(BOND)=593.817 E(ANGL)=133.985 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1267.329 E(ELEC)=-17634.910 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14683.554 grad(E)=12.461 E(BOND)=561.147 E(ANGL)=126.454 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1269.739 E(ELEC)=-17634.709 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 569433 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 =-14683.554 grad(E)=12.461 E(BOND)=561.147 E(ANGL)=126.454 | | E(DIHE)=946.191 E(IMPR)=0.256 E(VDW )=1269.739 E(ELEC)=-17634.709 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14678.945 grad(E)=12.166 E(BOND)=551.763 E(ANGL)=125.787 | | E(DIHE)=946.135 E(IMPR)=17.192 E(VDW )=1267.906 E(ELEC)=-17634.975 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=45.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.835 grad(E)=12.412 E(BOND)=559.408 E(ANGL)=126.330 | | E(DIHE)=946.181 E(IMPR)=0.256 E(VDW )=1269.402 E(ELEC)=-17634.757 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.527 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14673.973 grad(E)=12.274 E(BOND)=555.566 E(ANGL)=126.057 | | E(DIHE)=946.158 E(IMPR)=17.163 E(VDW )=1268.654 E(ELEC)=-17634.866 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=45.487 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.334 grad(E)=12.373 E(BOND)=559.119 E(ANGL)=126.310 | | E(DIHE)=946.179 E(IMPR)=17.136 E(VDW )=1269.346 E(ELEC)=-17634.766 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=45.524 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.837 grad(E)=12.412 E(BOND)=559.406 E(ANGL)=126.330 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.402 E(ELEC)=-17634.757 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.527 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.146 grad(E)=12.377 E(BOND)=559.263 E(ANGL)=126.320 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.374 E(ELEC)=-17634.761 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=45.525 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.837 grad(E)=12.412 E(BOND)=559.406 E(ANGL)=126.330 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.402 E(ELEC)=-17634.757 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.527 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.931 grad(E)=12.410 E(BOND)=559.334 E(ANGL)=126.325 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.388 E(ELEC)=-17634.759 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.100 grad(E)=12.378 E(BOND)=559.298 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.931 grad(E)=12.410 E(BOND)=559.334 E(ANGL)=126.325 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.388 E(ELEC)=-17634.759 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.955 grad(E)=12.410 E(BOND)=559.316 E(ANGL)=126.324 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.385 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.967 grad(E)=12.410 E(BOND)=559.307 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.383 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.973 grad(E)=12.410 E(BOND)=559.303 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.098 grad(E)=12.378 E(BOND)=559.300 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.300 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.300 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.382 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.409 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14681.302 grad(E)=12.115 E(BOND)=549.968 E(ANGL)=125.660 | | E(DIHE)=946.124 E(IMPR)=17.205 E(VDW )=1267.547 E(ELEC)=-17635.028 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=45.428 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14671.344 grad(E)=12.330 E(BOND)=557.580 E(ANGL)=126.200 | | E(DIHE)=946.170 E(IMPR)=17.148 E(VDW )=1269.046 E(ELEC)=-17634.809 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=45.508 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.172 grad(E)=12.377 E(BOND)=559.243 E(ANGL)=126.319 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.370 E(ELEC)=-17634.762 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=45.525 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.300 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14669.097 grad(E)=12.378 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=17.135 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.74562 -13.11902 -5.37368 velocity [A/ps] : 0.00538 -0.00898 0.00644 ang. mom. [amu A/ps] : 14446.93244 -3506.23313 -36107.61565 kin. ener. [Kcal/mol] : 0.05327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.74562 -13.11902 -5.37368 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12963.019 E(kin)=1722.956 temperature=97.887 | | Etotal =-14685.976 grad(E)=12.410 E(BOND)=559.301 E(ANGL)=126.323 | | E(DIHE)=946.180 E(IMPR)=0.256 E(VDW )=1269.381 E(ELEC)=-17634.760 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=45.526 | | 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 569542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12826.599 E(kin)=1792.824 temperature=101.856 | | Etotal =-14619.422 grad(E)=14.880 E(BOND)=826.215 E(ANGL)=533.269 | | E(DIHE)=900.990 E(IMPR)=62.799 E(VDW )=782.803 E(ELEC)=-18530.831 | | E(HARM)=777.173 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=23.358 | | 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)=-12725.046 E(kin)=1746.716 temperature=99.237 | | Etotal =-14471.762 grad(E)=14.615 E(BOND)=739.240 E(ANGL)=441.660 | | E(DIHE)=913.383 E(IMPR)=45.895 E(VDW )=808.032 E(ELEC)=-18108.744 | | E(HARM)=662.411 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=21.031 | | 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)=89.749 E(kin)=132.455 temperature=7.525 | | Etotal =132.238 grad(E)=1.327 E(BOND)=61.871 E(ANGL)=89.384 | | E(DIHE)=12.755 E(IMPR)=13.116 E(VDW )=143.153 E(ELEC)=276.767 | | E(HARM)=300.236 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=9.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13207.751 E(kin)=1813.328 temperature=103.021 | | Etotal =-15021.079 grad(E)=14.245 E(BOND)=672.003 E(ANGL)=548.726 | | E(DIHE)=888.541 E(IMPR)=81.379 E(VDW )=794.166 E(ELEC)=-18849.155 | | E(HARM)=821.962 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=18.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13040.264 E(kin)=1824.331 temperature=103.646 | | Etotal =-14864.595 grad(E)=14.037 E(BOND)=724.788 E(ANGL)=524.239 | | E(DIHE)=890.509 E(IMPR)=79.972 E(VDW )=811.547 E(ELEC)=-18745.501 | | E(HARM)=821.677 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.031 E(kin)=76.622 temperature=4.353 | | Etotal =112.475 grad(E)=0.987 E(BOND)=53.252 E(ANGL)=37.811 | | E(DIHE)=4.135 E(IMPR)=5.988 E(VDW )=18.754 E(ELEC)=97.792 | | E(HARM)=20.278 E(CDIH)=1.456 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12882.655 E(kin)=1785.524 temperature=101.441 | | Etotal =-14668.179 grad(E)=14.326 E(BOND)=732.014 E(ANGL)=482.949 | | E(DIHE)=901.946 E(IMPR)=62.934 E(VDW )=809.789 E(ELEC)=-18427.122 | | E(HARM)=742.044 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=22.140 | | 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)=183.770 E(kin)=114.951 temperature=6.531 | | Etotal =231.621 grad(E)=1.204 E(BOND)=58.173 E(ANGL)=80.090 | | E(DIHE)=14.856 E(IMPR)=19.856 E(VDW )=102.104 E(ELEC)=380.061 | | E(HARM)=227.196 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=7.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13336.583 E(kin)=1781.172 temperature=101.194 | | Etotal =-15117.756 grad(E)=13.365 E(BOND)=695.357 E(ANGL)=431.756 | | E(DIHE)=902.748 E(IMPR)=63.013 E(VDW )=809.594 E(ELEC)=-18806.147 | | E(HARM)=764.325 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=16.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13312.450 E(kin)=1780.308 temperature=101.145 | | Etotal =-15092.758 grad(E)=13.457 E(BOND)=696.785 E(ANGL)=466.633 | | E(DIHE)=895.493 E(IMPR)=73.516 E(VDW )=815.070 E(ELEC)=-18797.054 | | E(HARM)=732.863 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=18.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.467 E(kin)=64.031 temperature=3.638 | | Etotal =61.271 grad(E)=0.776 E(BOND)=43.855 E(ANGL)=30.784 | | E(DIHE)=4.797 E(IMPR)=5.945 E(VDW )=20.687 E(ELEC)=23.870 | | E(HARM)=34.889 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13025.920 E(kin)=1783.785 temperature=101.343 | | Etotal =-14809.705 grad(E)=14.036 E(BOND)=720.271 E(ANGL)=477.511 | | E(DIHE)=899.795 E(IMPR)=66.461 E(VDW )=811.550 E(ELEC)=-18550.433 | | E(HARM)=738.984 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=20.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.147 E(kin)=100.905 temperature=5.733 | | Etotal =277.626 grad(E)=1.155 E(BOND)=56.329 E(ANGL)=68.201 | | E(DIHE)=12.808 E(IMPR)=17.306 E(VDW )=84.256 E(ELEC)=356.228 | | E(HARM)=186.645 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13374.504 E(kin)=1724.887 temperature=97.996 | | Etotal =-15099.391 grad(E)=13.198 E(BOND)=715.571 E(ANGL)=444.042 | | E(DIHE)=911.194 E(IMPR)=52.033 E(VDW )=793.580 E(ELEC)=-18754.954 | | E(HARM)=713.141 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=23.341 | | 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)=-13364.000 E(kin)=1765.558 temperature=100.307 | | Etotal =-15129.558 grad(E)=13.360 E(BOND)=689.655 E(ANGL)=440.860 | | E(DIHE)=908.196 E(IMPR)=57.413 E(VDW )=818.100 E(ELEC)=-18785.135 | | E(HARM)=717.276 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=19.501 | | 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)=12.492 E(kin)=47.641 temperature=2.707 | | Etotal =45.366 grad(E)=0.630 E(BOND)=39.406 E(ANGL)=18.797 | | E(DIHE)=2.293 E(IMPR)=2.791 E(VDW )=25.883 E(ELEC)=30.445 | | E(HARM)=19.170 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=3.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13110.440 E(kin)=1779.229 temperature=101.084 | | Etotal =-14889.668 grad(E)=13.867 E(BOND)=712.617 E(ANGL)=468.348 | | E(DIHE)=901.895 E(IMPR)=64.199 E(VDW )=813.187 E(ELEC)=-18609.108 | | E(HARM)=733.557 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=20.615 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.690 E(kin)=90.918 temperature=5.165 | | Etotal =278.396 grad(E)=1.089 E(BOND)=54.256 E(ANGL)=61.876 | | E(DIHE)=11.730 E(IMPR)=15.554 E(VDW )=74.161 E(ELEC)=325.168 | | E(HARM)=162.196 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=5.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.74370 -13.11923 -5.37326 velocity [A/ps] : -0.02097 -0.01137 0.00597 ang. mom. [amu A/ps] : -85649.42586 -11383.70850 77808.61630 kin. ener. [Kcal/mol] : 0.21341 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.74370 -13.11923 -5.37326 velocity [A/ps] : 0.00956 0.01781 -0.01687 ang. mom. [amu A/ps] :-152033.10263 -10077.00702-244146.68453 kin. ener. [Kcal/mol] : 0.24459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.74370 -13.11923 -5.37326 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12260.675 E(kin)=3551.857 temperature=201.792 | | Etotal =-15812.532 grad(E)=13.045 E(BOND)=715.571 E(ANGL)=444.042 | | E(DIHE)=911.194 E(IMPR)=52.033 E(VDW )=793.580 E(ELEC)=-18754.954 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=23.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10105.041 E(kin)=3270.535 temperature=185.810 | | Etotal =-13375.575 grad(E)=23.181 E(BOND)=1454.705 E(ANGL)=972.599 | | E(DIHE)=890.682 E(IMPR)=95.997 E(VDW )=672.284 E(ELEC)=-18690.226 | | E(HARM)=1196.940 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=24.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10916.554 E(kin)=3169.801 temperature=180.087 | | Etotal =-14086.356 grad(E)=20.725 E(BOND)=1195.550 E(ANGL)=810.197 | | E(DIHE)=900.199 E(IMPR)=76.863 E(VDW )=773.682 E(ELEC)=-18806.459 | | E(HARM)=937.591 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=19.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=696.618 E(kin)=239.501 temperature=13.607 | | Etotal =575.577 grad(E)=2.130 E(BOND)=136.704 E(ANGL)=119.967 | | E(DIHE)=4.960 E(IMPR)=10.693 E(VDW )=47.304 E(ELEC)=66.481 | | E(HARM)=428.656 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=2.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10177.184 E(kin)=3449.623 temperature=195.984 | | Etotal =-13626.807 grad(E)=23.089 E(BOND)=1235.827 E(ANGL)=1043.173 | | E(DIHE)=879.053 E(IMPR)=96.119 E(VDW )=760.787 E(ELEC)=-18815.948 | | E(HARM)=1143.306 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=24.027 | | 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)=-10123.658 E(kin)=3538.535 temperature=201.035 | | Etotal =-13662.193 grad(E)=22.052 E(BOND)=1274.343 E(ANGL)=930.053 | | E(DIHE)=882.973 E(IMPR)=97.719 E(VDW )=723.996 E(ELEC)=-18742.762 | | E(HARM)=1135.986 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=27.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.987 E(kin)=151.831 temperature=8.626 | | Etotal =148.735 grad(E)=1.253 E(BOND)=98.397 E(ANGL)=84.872 | | E(DIHE)=3.008 E(IMPR)=2.498 E(VDW )=34.647 E(ELEC)=73.424 | | E(HARM)=13.747 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=2.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10520.106 E(kin)=3354.168 temperature=190.561 | | Etotal =-13874.275 grad(E)=21.388 E(BOND)=1234.946 E(ANGL)=870.125 | | E(DIHE)=891.586 E(IMPR)=87.291 E(VDW )=748.839 E(ELEC)=-18774.610 | | E(HARM)=1036.789 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=23.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=632.845 E(kin)=272.393 temperature=15.475 | | Etotal =470.833 grad(E)=1.869 E(BOND)=125.447 E(ANGL)=119.954 | | E(DIHE)=9.540 E(IMPR)=13.001 E(VDW )=48.334 E(ELEC)=76.940 | | E(HARM)=319.073 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10105.323 E(kin)=3608.161 temperature=204.991 | | Etotal =-13713.485 grad(E)=21.599 E(BOND)=1277.011 E(ANGL)=850.525 | | E(DIHE)=899.502 E(IMPR)=82.568 E(VDW )=740.010 E(ELEC)=-18682.335 | | E(HARM)=1082.577 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=26.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10130.699 E(kin)=3511.760 temperature=199.514 | | Etotal =-13642.459 grad(E)=22.031 E(BOND)=1275.807 E(ANGL)=929.556 | | E(DIHE)=891.114 E(IMPR)=90.586 E(VDW )=772.728 E(ELEC)=-18690.901 | | E(HARM)=1058.191 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=24.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.443 E(kin)=122.599 temperature=6.965 | | Etotal =117.785 grad(E)=1.010 E(BOND)=85.509 E(ANGL)=60.912 | | E(DIHE)=5.573 E(IMPR)=3.836 E(VDW )=15.301 E(ELEC)=34.699 | | E(HARM)=33.692 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=1.989 | | 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)=-10390.304 E(kin)=3406.699 temperature=193.545 | | Etotal =-13797.003 grad(E)=21.603 E(BOND)=1248.567 E(ANGL)=889.935 | | E(DIHE)=891.429 E(IMPR)=88.389 E(VDW )=756.802 E(ELEC)=-18746.707 | | E(HARM)=1043.923 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=548.551 E(kin)=244.937 temperature=13.916 | | Etotal =405.408 grad(E)=1.662 E(BOND)=115.324 E(ANGL)=107.770 | | E(DIHE)=8.431 E(IMPR)=10.955 E(VDW )=41.980 E(ELEC)=76.844 | | E(HARM)=261.442 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10138.276 E(kin)=3479.515 temperature=197.682 | | Etotal =-13617.791 grad(E)=22.188 E(BOND)=1314.125 E(ANGL)=812.812 | | E(DIHE)=907.320 E(IMPR)=74.515 E(VDW )=839.560 E(ELEC)=-18585.090 | | E(HARM)=985.917 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=26.584 | | 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)=-10122.528 E(kin)=3524.870 temperature=200.259 | | Etotal =-13647.398 grad(E)=22.052 E(BOND)=1273.017 E(ANGL)=882.382 | | E(DIHE)=900.112 E(IMPR)=80.258 E(VDW )=724.562 E(ELEC)=-18635.834 | | E(HARM)=1099.879 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.897 E(kin)=89.152 temperature=5.065 | | Etotal =86.019 grad(E)=0.757 E(BOND)=67.456 E(ANGL)=43.182 | | E(DIHE)=3.630 E(IMPR)=3.504 E(VDW )=37.748 E(ELEC)=31.873 | | E(HARM)=51.040 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10323.360 E(kin)=3436.242 temperature=195.224 | | Etotal =-13759.601 grad(E)=21.715 E(BOND)=1254.679 E(ANGL)=888.047 | | E(DIHE)=893.600 E(IMPR)=86.356 E(VDW )=748.742 E(ELEC)=-18718.989 | | E(HARM)=1057.912 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=23.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=489.070 E(kin)=222.713 temperature=12.653 | | Etotal =359.601 grad(E)=1.501 E(BOND)=105.945 E(ANGL)=95.852 | | E(DIHE)=8.411 E(IMPR)=10.270 E(VDW )=43.276 E(ELEC)=83.592 | | E(HARM)=229.134 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.74247 -13.12611 -5.37207 velocity [A/ps] : -0.02546 -0.00479 0.02021 ang. mom. [amu A/ps] : -41464.04423 424078.71373 13587.93745 kin. ener. [Kcal/mol] : 0.38095 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.74247 -13.12611 -5.37207 velocity [A/ps] : -0.00727 0.03265 -0.00404 ang. mom. [amu A/ps] :-279103.41278 -45678.26602 30777.18986 kin. ener. [Kcal/mol] : 0.40062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.74247 -13.12611 -5.37207 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9313.829 E(kin)=5289.880 temperature=300.535 | | Etotal =-14603.708 grad(E)=21.794 E(BOND)=1314.125 E(ANGL)=812.812 | | E(DIHE)=907.320 E(IMPR)=74.515 E(VDW )=839.560 E(ELEC)=-18585.090 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=26.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6632.263 E(kin)=5095.800 temperature=289.509 | | Etotal =-11728.064 grad(E)=28.968 E(BOND)=1935.480 E(ANGL)=1398.083 | | E(DIHE)=892.185 E(IMPR)=104.298 E(VDW )=675.659 E(ELEC)=-18441.305 | | E(HARM)=1673.617 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=25.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7734.663 E(kin)=4841.234 temperature=275.046 | | Etotal =-12575.897 grad(E)=26.960 E(BOND)=1747.994 E(ANGL)=1209.559 | | E(DIHE)=897.846 E(IMPR)=88.010 E(VDW )=773.676 E(ELEC)=-18602.081 | | E(HARM)=1274.839 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=884.452 E(kin)=233.576 temperature=13.270 | | Etotal =765.019 grad(E)=1.628 E(BOND)=135.212 E(ANGL)=136.976 | | E(DIHE)=6.705 E(IMPR)=8.268 E(VDW )=78.722 E(ELEC)=85.508 | | E(HARM)=569.860 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=1.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6662.259 E(kin)=5256.080 temperature=298.615 | | Etotal =-11918.339 grad(E)=29.264 E(BOND)=1941.869 E(ANGL)=1466.031 | | E(DIHE)=876.863 E(IMPR)=115.417 E(VDW )=884.936 E(ELEC)=-18799.300 | | E(HARM)=1557.296 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=26.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6624.331 E(kin)=5289.757 temperature=300.528 | | Etotal =-11914.088 grad(E)=28.522 E(BOND)=1915.377 E(ANGL)=1355.920 | | E(DIHE)=881.327 E(IMPR)=112.362 E(VDW )=804.539 E(ELEC)=-18537.088 | | E(HARM)=1511.483 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=32.819 | | 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)=26.101 E(kin)=88.540 temperature=5.030 | | Etotal =90.463 grad(E)=0.668 E(BOND)=70.268 E(ANGL)=64.169 | | E(DIHE)=5.665 E(IMPR)=3.823 E(VDW )=66.356 E(ELEC)=107.069 | | E(HARM)=49.671 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=5.780 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7179.497 E(kin)=5065.496 temperature=287.787 | | Etotal =-12244.993 grad(E)=27.741 E(BOND)=1831.685 E(ANGL)=1282.740 | | E(DIHE)=889.587 E(IMPR)=100.186 E(VDW )=789.107 E(ELEC)=-18569.584 | | E(HARM)=1393.161 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=29.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=836.467 E(kin)=285.468 temperature=16.218 | | Etotal =637.351 grad(E)=1.469 E(BOND)=136.434 E(ANGL)=129.597 | | E(DIHE)=10.332 E(IMPR)=13.774 E(VDW )=74.419 E(ELEC)=102.195 | | E(HARM)=421.431 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=5.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6743.208 E(kin)=5262.376 temperature=298.972 | | Etotal =-12005.584 grad(E)=28.129 E(BOND)=1916.187 E(ANGL)=1280.321 | | E(DIHE)=902.070 E(IMPR)=91.031 E(VDW )=690.724 E(ELEC)=-18419.417 | | E(HARM)=1489.730 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=31.368 | | 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)=-6777.562 E(kin)=5292.847 temperature=300.704 | | Etotal =-12070.409 grad(E)=28.287 E(BOND)=1892.972 E(ANGL)=1328.110 | | E(DIHE)=886.633 E(IMPR)=101.215 E(VDW )=783.722 E(ELEC)=-18576.320 | | E(HARM)=1469.354 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=34.470 | | 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)=51.778 E(kin)=99.936 temperature=5.678 | | Etotal =100.077 grad(E)=0.739 E(BOND)=64.279 E(ANGL)=48.870 | | E(DIHE)=6.191 E(IMPR)=5.907 E(VDW )=59.064 E(ELEC)=119.867 | | E(HARM)=35.416 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7045.518 E(kin)=5141.280 temperature=292.093 | | Etotal =-12186.798 grad(E)=27.923 E(BOND)=1852.114 E(ANGL)=1297.863 | | E(DIHE)=888.602 E(IMPR)=100.529 E(VDW )=787.312 E(ELEC)=-18571.830 | | E(HARM)=1418.559 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=30.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=709.398 E(kin)=262.951 temperature=14.939 | | Etotal =530.021 grad(E)=1.299 E(BOND)=120.919 E(ANGL)=111.581 | | E(DIHE)=9.267 E(IMPR)=11.763 E(VDW )=69.724 E(ELEC)=108.452 | | E(HARM)=346.570 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6833.159 E(kin)=5375.769 temperature=305.415 | | Etotal =-12208.928 grad(E)=27.564 E(BOND)=1838.364 E(ANGL)=1212.640 | | E(DIHE)=928.431 E(IMPR)=100.924 E(VDW )=871.861 E(ELEC)=-18517.197 | | E(HARM)=1314.729 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6743.906 E(kin)=5298.480 temperature=301.024 | | Etotal =-12042.386 grad(E)=28.327 E(BOND)=1895.207 E(ANGL)=1291.344 | | E(DIHE)=915.744 E(IMPR)=95.521 E(VDW )=761.690 E(ELEC)=-18491.655 | | E(HARM)=1455.387 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=26.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.228 E(kin)=65.464 temperature=3.719 | | Etotal =81.875 grad(E)=0.501 E(BOND)=55.110 E(ANGL)=40.282 | | E(DIHE)=5.543 E(IMPR)=3.672 E(VDW )=61.733 E(ELEC)=68.340 | | E(HARM)=70.104 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=4.285 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6970.115 E(kin)=5180.580 temperature=294.325 | | Etotal =-12150.695 grad(E)=28.024 E(BOND)=1862.887 E(ANGL)=1296.233 | | E(DIHE)=895.388 E(IMPR)=99.277 E(VDW )=780.907 E(ELEC)=-18551.786 | | E(HARM)=1427.766 E(CDIH)=8.946 E(NCS )=0.000 E(NOE )=29.687 | | 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)=628.332 E(kin)=239.921 temperature=13.631 | | Etotal =465.057 grad(E)=1.166 E(BOND)=109.880 E(ANGL)=98.749 | | E(DIHE)=14.499 E(IMPR)=10.576 E(VDW )=68.716 E(ELEC)=105.803 | | E(HARM)=302.599 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.74003 -13.12757 -5.37172 velocity [A/ps] : -0.02947 0.01310 -0.00349 ang. mom. [amu A/ps] : 172265.37806 80560.68200-389391.07155 kin. ener. [Kcal/mol] : 0.37117 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.74003 -13.12757 -5.37172 velocity [A/ps] : 0.03381 -0.01684 -0.00526 ang. mom. [amu A/ps] : 153239.68891 -40830.23961 20494.04933 kin. ener. [Kcal/mol] : 0.51319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.74003 -13.12757 -5.37172 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6553.857 E(kin)=6969.799 temperature=395.977 | | Etotal =-13523.656 grad(E)=27.150 E(BOND)=1838.364 E(ANGL)=1212.640 | | E(DIHE)=928.431 E(IMPR)=100.924 E(VDW )=871.861 E(ELEC)=-18517.197 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3070.311 E(kin)=6743.908 temperature=383.143 | | Etotal =-9814.219 grad(E)=34.263 E(BOND)=2724.945 E(ANGL)=1820.784 | | E(DIHE)=914.270 E(IMPR)=125.679 E(VDW )=669.557 E(ELEC)=-18192.227 | | E(HARM)=2078.530 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=35.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4545.010 E(kin)=6467.632 temperature=367.447 | | Etotal =-11012.642 grad(E)=31.847 E(BOND)=2338.707 E(ANGL)=1622.151 | | E(DIHE)=923.397 E(IMPR)=109.049 E(VDW )=822.740 E(ELEC)=-18423.288 | | E(HARM)=1555.584 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=29.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1142.339 E(kin)=268.426 temperature=15.250 | | Etotal =1004.574 grad(E)=1.610 E(BOND)=184.045 E(ANGL)=140.638 | | E(DIHE)=4.449 E(IMPR)=8.949 E(VDW )=117.811 E(ELEC)=156.980 | | E(HARM)=714.868 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3183.247 E(kin)=6964.695 temperature=395.687 | | Etotal =-10147.942 grad(E)=34.473 E(BOND)=2594.500 E(ANGL)=1897.301 | | E(DIHE)=897.866 E(IMPR)=140.166 E(VDW )=854.204 E(ELEC)=-18409.449 | | E(HARM)=1830.027 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=33.792 | | 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)=-3121.954 E(kin)=7067.038 temperature=401.501 | | Etotal =-10188.992 grad(E)=33.534 E(BOND)=2547.827 E(ANGL)=1796.422 | | E(DIHE)=904.436 E(IMPR)=134.611 E(VDW )=759.988 E(ELEC)=-18234.904 | | E(HARM)=1853.137 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=36.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.205 E(kin)=128.467 temperature=7.299 | | Etotal =132.812 grad(E)=0.806 E(BOND)=109.083 E(ANGL)=77.531 | | E(DIHE)=7.546 E(IMPR)=3.252 E(VDW )=55.886 E(ELEC)=88.198 | | E(HARM)=67.570 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=3.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3833.482 E(kin)=6767.335 temperature=384.474 | | Etotal =-10600.817 grad(E)=32.691 E(BOND)=2443.267 E(ANGL)=1709.287 | | E(DIHE)=913.916 E(IMPR)=121.830 E(VDW )=791.364 E(ELEC)=-18329.096 | | E(HARM)=1704.360 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=33.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1077.182 E(kin)=366.197 temperature=20.805 | | Etotal =826.440 grad(E)=1.527 E(BOND)=183.899 E(ANGL)=143.135 | | E(DIHE)=11.324 E(IMPR)=14.446 E(VDW )=97.395 E(ELEC)=158.376 | | E(HARM)=529.089 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=4.594 | | 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 570928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3216.600 E(kin)=7020.727 temperature=398.870 | | Etotal =-10237.328 grad(E)=33.313 E(BOND)=2539.624 E(ANGL)=1755.939 | | E(DIHE)=900.604 E(IMPR)=124.254 E(VDW )=770.102 E(ELEC)=-18119.252 | | E(HARM)=1740.136 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=39.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3190.220 E(kin)=7045.219 temperature=400.261 | | Etotal =-10235.439 grad(E)=33.411 E(BOND)=2531.699 E(ANGL)=1786.750 | | E(DIHE)=894.244 E(IMPR)=126.484 E(VDW )=826.016 E(ELEC)=-18259.576 | | E(HARM)=1806.865 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=39.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.990 E(kin)=113.313 temperature=6.438 | | Etotal =113.566 grad(E)=0.827 E(BOND)=91.044 E(ANGL)=63.826 | | E(DIHE)=4.625 E(IMPR)=9.022 E(VDW )=25.868 E(ELEC)=69.232 | | E(HARM)=46.946 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3619.061 E(kin)=6859.963 temperature=389.736 | | Etotal =-10479.024 grad(E)=32.931 E(BOND)=2472.744 E(ANGL)=1735.108 | | E(DIHE)=907.359 E(IMPR)=123.382 E(VDW )=802.914 E(ELEC)=-18305.923 | | E(HARM)=1738.528 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=35.207 | | 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 150 steps ----------------------- | E(kin)+E(total)=930.401 E(kin)=332.926 temperature=18.915 | | Etotal =699.501 grad(E)=1.378 E(BOND)=164.459 E(ANGL)=127.866 | | E(DIHE)=13.365 E(IMPR)=13.079 E(VDW )=82.546 E(ELEC)=139.261 | | E(HARM)=435.538 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3248.186 E(kin)=7239.341 temperature=411.290 | | Etotal =-10487.527 grad(E)=32.355 E(BOND)=2485.263 E(ANGL)=1618.140 | | E(DIHE)=913.612 E(IMPR)=106.545 E(VDW )=893.681 E(ELEC)=-18197.072 | | E(HARM)=1655.679 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=28.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3213.971 E(kin)=7051.218 temperature=400.602 | | Etotal =-10265.189 grad(E)=33.352 E(BOND)=2519.291 E(ANGL)=1756.248 | | E(DIHE)=903.235 E(IMPR)=115.451 E(VDW )=792.587 E(ELEC)=-18182.433 | | E(HARM)=1785.557 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=33.812 | | 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)=18.801 E(kin)=95.650 temperature=5.434 | | Etotal =95.522 grad(E)=0.550 E(BOND)=88.873 E(ANGL)=56.232 | | E(DIHE)=5.443 E(IMPR)=5.434 E(VDW )=45.605 E(ELEC)=48.333 | | E(HARM)=50.534 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3517.789 E(kin)=6907.777 temperature=392.453 | | Etotal =-10425.565 grad(E)=33.036 E(BOND)=2484.381 E(ANGL)=1740.393 | | E(DIHE)=906.328 E(IMPR)=121.399 E(VDW )=800.333 E(ELEC)=-18275.050 | | E(HARM)=1750.286 E(CDIH)=11.507 E(NCS )=0.000 E(NOE )=34.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=824.677 E(kin)=303.769 temperature=17.258 | | Etotal =614.679 grad(E)=1.238 E(BOND)=150.552 E(ANGL)=114.615 | | E(DIHE)=12.023 E(IMPR)=12.144 E(VDW )=75.168 E(ELEC)=134.122 | | E(HARM)=378.580 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=5.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73920 -13.12929 -5.37096 velocity [A/ps] : 0.00376 0.01764 -0.02321 ang. mom. [amu A/ps] : 2152.31957 194727.30715 23265.87441 kin. ener. [Kcal/mol] : 0.30483 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73920 -13.12929 -5.37096 velocity [A/ps] : -0.05226 -0.02431 0.02217 ang. mom. [amu A/ps] : 346752.00688 645953.75337-140130.12662 kin. ener. [Kcal/mol] : 1.34564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73920 -13.12929 -5.37096 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3321.346 E(kin)=8821.860 temperature=501.198 | | Etotal =-12143.206 grad(E)=31.874 E(BOND)=2485.263 E(ANGL)=1618.140 | | E(DIHE)=913.612 E(IMPR)=106.545 E(VDW )=893.681 E(ELEC)=-18197.072 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=28.315 | | 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 570913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=448.091 E(kin)=8517.396 temperature=483.901 | | Etotal =-8069.305 grad(E)=38.654 E(BOND)=3275.891 E(ANGL)=2222.385 | | E(DIHE)=898.458 E(IMPR)=149.560 E(VDW )=639.006 E(ELEC)=-17808.693 | | E(HARM)=2487.591 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=54.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1233.517 E(kin)=8179.150 temperature=464.684 | | Etotal =-9412.667 grad(E)=36.309 E(BOND)=2940.626 E(ANGL)=2048.773 | | E(DIHE)=901.224 E(IMPR)=119.841 E(VDW )=782.760 E(ELEC)=-18097.836 | | E(HARM)=1842.543 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=35.326 | | 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)=1269.836 E(kin)=286.391 temperature=16.271 | | Etotal =1167.280 grad(E)=1.607 E(BOND)=197.664 E(ANGL)=156.873 | | E(DIHE)=5.738 E(IMPR)=11.684 E(VDW )=114.989 E(ELEC)=156.421 | | E(HARM)=847.905 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=359.770 E(kin)=8706.466 temperature=494.642 | | Etotal =-8346.697 grad(E)=39.203 E(BOND)=3249.090 E(ANGL)=2363.183 | | E(DIHE)=876.177 E(IMPR)=153.476 E(VDW )=857.455 E(ELEC)=-18095.473 | | E(HARM)=2200.709 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=40.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=444.163 E(kin)=8823.182 temperature=501.273 | | Etotal =-8379.019 grad(E)=38.145 E(BOND)=3201.317 E(ANGL)=2262.499 | | E(DIHE)=886.658 E(IMPR)=146.200 E(VDW )=762.365 E(ELEC)=-17900.651 | | E(HARM)=2203.467 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=43.400 | | 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)=66.498 E(kin)=114.534 temperature=6.507 | | Etotal =133.531 grad(E)=0.739 E(BOND)=96.457 E(ANGL)=79.295 | | E(DIHE)=5.893 E(IMPR)=6.403 E(VDW )=52.528 E(ELEC)=93.835 | | E(HARM)=86.369 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=3.943 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-394.677 E(kin)=8501.166 temperature=482.978 | | Etotal =-8895.843 grad(E)=37.227 E(BOND)=3070.971 E(ANGL)=2155.636 | | E(DIHE)=893.941 E(IMPR)=133.020 E(VDW )=772.562 E(ELEC)=-17999.244 | | E(HARM)=2023.005 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=39.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1229.677 E(kin)=388.926 temperature=22.096 | | Etotal =978.414 grad(E)=1.551 E(BOND)=202.922 E(ANGL)=163.915 | | E(DIHE)=9.320 E(IMPR)=16.201 E(VDW )=89.971 E(ELEC)=162.348 | | E(HARM)=629.101 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=7.405 | | 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 571344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=215.653 E(kin)=8748.749 temperature=497.044 | | Etotal =-8533.095 grad(E)=37.792 E(BOND)=3074.370 E(ANGL)=2231.251 | | E(DIHE)=889.467 E(IMPR)=134.014 E(VDW )=837.391 E(ELEC)=-17815.821 | | E(HARM)=2065.073 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=34.704 | | 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)=227.052 E(kin)=8821.811 temperature=501.195 | | Etotal =-8594.759 grad(E)=37.818 E(BOND)=3152.137 E(ANGL)=2225.156 | | E(DIHE)=883.281 E(IMPR)=139.682 E(VDW )=844.050 E(ELEC)=-18036.830 | | E(HARM)=2138.968 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=42.888 | | 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)=54.411 E(kin)=107.334 temperature=6.098 | | Etotal =105.712 grad(E)=0.688 E(BOND)=78.911 E(ANGL)=70.930 | | E(DIHE)=7.574 E(IMPR)=6.598 E(VDW )=31.631 E(ELEC)=103.891 | | E(HARM)=49.118 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=7.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-187.434 E(kin)=8608.048 temperature=489.051 | | Etotal =-8795.482 grad(E)=37.424 E(BOND)=3098.026 E(ANGL)=2178.809 | | E(DIHE)=890.388 E(IMPR)=135.241 E(VDW )=796.392 E(ELEC)=-18011.772 | | E(HARM)=2061.659 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=40.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1046.402 E(kin)=357.113 temperature=20.289 | | Etotal =813.674 grad(E)=1.356 E(BOND)=176.043 E(ANGL)=143.746 | | E(DIHE)=10.114 E(IMPR)=14.119 E(VDW )=82.860 E(ELEC)=146.571 | | E(HARM)=517.337 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=202.528 E(kin)=8862.671 temperature=503.517 | | Etotal =-8660.143 grad(E)=37.301 E(BOND)=3039.494 E(ANGL)=2147.848 | | E(DIHE)=917.975 E(IMPR)=137.988 E(VDW )=759.186 E(ELEC)=-17807.250 | | E(HARM)=2088.143 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=42.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=233.173 E(kin)=8806.672 temperature=500.335 | | Etotal =-8573.498 grad(E)=37.787 E(BOND)=3139.342 E(ANGL)=2191.511 | | E(DIHE)=904.355 E(IMPR)=137.783 E(VDW )=749.557 E(ELEC)=-17888.224 | | E(HARM)=2137.330 E(CDIH)=13.183 E(NCS )=0.000 E(NOE )=41.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.096 E(kin)=81.129 temperature=4.609 | | Etotal =84.372 grad(E)=0.559 E(BOND)=67.716 E(ANGL)=65.217 | | E(DIHE)=8.778 E(IMPR)=3.577 E(VDW )=44.127 E(ELEC)=58.970 | | E(HARM)=43.886 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-82.282 E(kin)=8657.704 temperature=491.872 | | Etotal =-8739.986 grad(E)=37.515 E(BOND)=3108.355 E(ANGL)=2181.985 | | E(DIHE)=893.879 E(IMPR)=135.876 E(VDW )=784.683 E(ELEC)=-17980.885 | | E(HARM)=2080.577 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=40.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=924.403 E(kin)=323.558 temperature=18.382 | | Etotal =712.438 grad(E)=1.218 E(BOND)=157.194 E(ANGL)=128.805 | | E(DIHE)=11.513 E(IMPR)=12.406 E(VDW )=77.765 E(ELEC)=140.867 | | E(HARM)=449.759 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.01139 -0.02103 0.05287 ang. mom. [amu A/ps] : -21639.60530-112102.96210-336081.40938 kin. ener. [Kcal/mol] : 1.18795 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.01196 0.00890 -0.01460 ang. mom. [amu A/ps] : 62860.07434 29026.68324 82406.15713 kin. ener. [Kcal/mol] : 0.15363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 571087 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)=35.977 E(kin)=8948.312 temperature=508.382 | | Etotal =-8912.335 grad(E)=36.846 E(BOND)=3039.494 E(ANGL)=2147.848 | | E(DIHE)=2753.926 E(IMPR)=137.988 E(VDW )=759.186 E(ELEC)=-17807.250 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=42.698 | | 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 570963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-331.361 E(kin)=8864.400 temperature=503.615 | | Etotal =-9195.761 grad(E)=36.806 E(BOND)=2876.301 E(ANGL)=2474.445 | | E(DIHE)=2259.376 E(IMPR)=168.600 E(VDW )=574.141 E(ELEC)=-17632.562 | | E(HARM)=0.000 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=69.225 | | 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)=-134.180 E(kin)=8845.439 temperature=502.538 | | Etotal =-8979.618 grad(E)=36.717 E(BOND)=2991.607 E(ANGL)=2347.794 | | E(DIHE)=2448.236 E(IMPR)=158.847 E(VDW )=762.704 E(ELEC)=-17754.517 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=48.028 | | 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)=76.075 E(kin)=78.811 temperature=4.478 | | Etotal =115.658 grad(E)=0.348 E(BOND)=67.087 E(ANGL)=92.312 | | E(DIHE)=149.646 E(IMPR)=10.176 E(VDW )=81.716 E(ELEC)=59.685 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=11.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-859.954 E(kin)=8787.610 temperature=499.252 | | Etotal =-9647.564 grad(E)=36.607 E(BOND)=2808.316 E(ANGL)=2579.486 | | E(DIHE)=2076.306 E(IMPR)=205.153 E(VDW )=445.127 E(ELEC)=-17852.689 | | E(HARM)=0.000 E(CDIH)=17.235 E(NCS )=0.000 E(NOE )=73.503 | | 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)=-639.018 E(kin)=8865.949 temperature=503.703 | | Etotal =-9504.967 grad(E)=36.150 E(BOND)=2894.474 E(ANGL)=2492.260 | | E(DIHE)=2136.472 E(IMPR)=202.111 E(VDW )=499.492 E(ELEC)=-17824.613 | | E(HARM)=0.000 E(CDIH)=16.683 E(NCS )=0.000 E(NOE )=78.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.797 E(kin)=66.702 temperature=3.790 | | Etotal =141.511 grad(E)=0.490 E(BOND)=64.040 E(ANGL)=64.701 | | E(DIHE)=42.196 E(IMPR)=14.539 E(VDW )=37.890 E(ELEC)=76.921 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=10.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-386.599 E(kin)=8855.694 temperature=503.120 | | Etotal =-9242.293 grad(E)=36.434 E(BOND)=2943.040 E(ANGL)=2420.027 | | E(DIHE)=2292.354 E(IMPR)=180.479 E(VDW )=631.098 E(ELEC)=-17789.565 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=63.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=276.624 E(kin)=73.725 temperature=4.189 | | Etotal =292.744 grad(E)=0.511 E(BOND)=81.607 E(ANGL)=107.571 | | E(DIHE)=190.752 E(IMPR)=25.008 E(VDW )=146.208 E(ELEC)=77.253 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=18.508 | | 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 575983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1223.137 E(kin)=8843.157 temperature=502.408 | | Etotal =-10066.294 grad(E)=36.052 E(BOND)=2761.397 E(ANGL)=2515.913 | | E(DIHE)=2024.881 E(IMPR)=204.237 E(VDW )=665.092 E(ELEC)=-18322.621 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=73.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1045.367 E(kin)=8846.798 temperature=502.615 | | Etotal =-9892.165 grad(E)=35.778 E(BOND)=2844.015 E(ANGL)=2458.153 | | E(DIHE)=2056.015 E(IMPR)=196.656 E(VDW )=607.287 E(ELEC)=-18142.670 | | E(HARM)=0.000 E(CDIH)=21.235 E(NCS )=0.000 E(NOE )=67.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.046 E(kin)=66.423 temperature=3.774 | | Etotal =124.405 grad(E)=0.501 E(BOND)=59.996 E(ANGL)=54.545 | | E(DIHE)=14.814 E(IMPR)=9.713 E(VDW )=105.966 E(ELEC)=169.153 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-606.188 E(kin)=8852.729 temperature=502.952 | | Etotal =-9458.917 grad(E)=36.215 E(BOND)=2910.032 E(ANGL)=2432.735 | | E(DIHE)=2213.574 E(IMPR)=185.871 E(VDW )=623.161 E(ELEC)=-17907.267 | | E(HARM)=0.000 E(CDIH)=18.533 E(NCS )=0.000 E(NOE )=64.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.062 E(kin)=71.497 temperature=4.062 | | Etotal =395.150 grad(E)=0.594 E(BOND)=88.424 E(ANGL)=95.021 | | E(DIHE)=191.685 E(IMPR)=22.506 E(VDW )=134.611 E(ELEC)=203.036 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=16.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1593.182 E(kin)=8843.550 temperature=502.430 | | Etotal =-10436.733 grad(E)=35.142 E(BOND)=2763.333 E(ANGL)=2401.404 | | E(DIHE)=1965.371 E(IMPR)=200.614 E(VDW )=674.405 E(ELEC)=-18545.880 | | E(HARM)=0.000 E(CDIH)=34.278 E(NCS )=0.000 E(NOE )=69.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1436.701 E(kin)=8844.277 temperature=502.472 | | Etotal =-10280.979 grad(E)=35.343 E(BOND)=2788.343 E(ANGL)=2454.650 | | E(DIHE)=2009.308 E(IMPR)=196.372 E(VDW )=651.829 E(ELEC)=-18472.166 | | E(HARM)=0.000 E(CDIH)=22.731 E(NCS )=0.000 E(NOE )=67.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.359 E(kin)=49.729 temperature=2.825 | | Etotal =104.652 grad(E)=0.381 E(BOND)=55.342 E(ANGL)=54.850 | | E(DIHE)=20.539 E(IMPR)=5.689 E(VDW )=22.501 E(ELEC)=70.735 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-813.816 E(kin)=8850.616 temperature=502.832 | | Etotal =-9664.432 grad(E)=35.997 E(BOND)=2879.610 E(ANGL)=2438.214 | | E(DIHE)=2162.508 E(IMPR)=188.497 E(VDW )=630.328 E(ELEC)=-18048.492 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=65.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=494.614 E(kin)=66.824 temperature=3.796 | | Etotal =496.544 grad(E)=0.666 E(BOND)=96.986 E(ANGL)=87.258 | | E(DIHE)=188.378 E(IMPR)=20.216 E(VDW )=117.774 E(ELEC)=303.318 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=14.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1801.514 E(kin)=8837.485 temperature=502.086 | | Etotal =-10638.999 grad(E)=34.692 E(BOND)=2724.790 E(ANGL)=2439.060 | | E(DIHE)=1977.144 E(IMPR)=204.828 E(VDW )=568.193 E(ELEC)=-18663.194 | | E(HARM)=0.000 E(CDIH)=28.062 E(NCS )=0.000 E(NOE )=82.118 | | 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)=-1663.465 E(kin)=8824.476 temperature=501.347 | | Etotal =-10487.941 grad(E)=35.138 E(BOND)=2750.638 E(ANGL)=2475.368 | | E(DIHE)=1968.280 E(IMPR)=200.295 E(VDW )=616.659 E(ELEC)=-18602.727 | | E(HARM)=0.000 E(CDIH)=27.019 E(NCS )=0.000 E(NOE )=76.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.404 E(kin)=44.651 temperature=2.537 | | Etotal =91.850 grad(E)=0.194 E(BOND)=53.619 E(ANGL)=47.361 | | E(DIHE)=13.577 E(IMPR)=4.541 E(VDW )=34.220 E(ELEC)=56.721 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-983.746 E(kin)=8845.388 temperature=502.535 | | Etotal =-9829.134 grad(E)=35.825 E(BOND)=2853.815 E(ANGL)=2445.645 | | E(DIHE)=2123.662 E(IMPR)=190.856 E(VDW )=627.595 E(ELEC)=-18159.339 | | E(HARM)=0.000 E(CDIH)=21.070 E(NCS )=0.000 E(NOE )=67.561 | | 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 250 steps ----------------------- | E(kin)+E(total)=558.757 E(kin)=63.878 temperature=3.629 | | Etotal =554.471 grad(E)=0.693 E(BOND)=103.737 E(ANGL)=82.223 | | E(DIHE)=185.639 E(IMPR)=18.797 E(VDW )=106.587 E(ELEC)=351.274 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=14.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1909.550 E(kin)=8816.764 temperature=500.909 | | Etotal =-10726.314 grad(E)=34.537 E(BOND)=2715.200 E(ANGL)=2446.511 | | E(DIHE)=2006.698 E(IMPR)=200.050 E(VDW )=608.340 E(ELEC)=-18814.356 | | E(HARM)=0.000 E(CDIH)=22.918 E(NCS )=0.000 E(NOE )=88.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1808.466 E(kin)=8813.239 temperature=500.708 | | Etotal =-10621.705 grad(E)=34.980 E(BOND)=2729.534 E(ANGL)=2483.456 | | E(DIHE)=1971.220 E(IMPR)=196.756 E(VDW )=564.387 E(ELEC)=-18675.058 | | E(HARM)=0.000 E(CDIH)=24.973 E(NCS )=0.000 E(NOE )=83.027 | | 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)=42.589 E(kin)=43.112 temperature=2.449 | | Etotal =67.490 grad(E)=0.249 E(BOND)=46.508 E(ANGL)=40.573 | | E(DIHE)=13.203 E(IMPR)=7.232 E(VDW )=16.104 E(ELEC)=55.585 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1121.200 E(kin)=8840.030 temperature=502.230 | | Etotal =-9961.229 grad(E)=35.685 E(BOND)=2833.102 E(ANGL)=2451.947 | | E(DIHE)=2098.255 E(IMPR)=191.840 E(VDW )=617.060 E(ELEC)=-18245.292 | | E(HARM)=0.000 E(CDIH)=21.720 E(NCS )=0.000 E(NOE )=70.139 | | 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 300 steps ----------------------- | E(kin)+E(total)=595.772 E(kin)=62.078 temperature=3.527 | | Etotal =586.689 grad(E)=0.714 E(BOND)=107.115 E(ANGL)=78.146 | | E(DIHE)=178.815 E(IMPR)=17.550 E(VDW )=100.326 E(ELEC)=374.543 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=14.555 | | 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 609468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1994.684 E(kin)=8873.272 temperature=504.119 | | Etotal =-10867.956 grad(E)=34.680 E(BOND)=2700.772 E(ANGL)=2428.402 | | E(DIHE)=1940.978 E(IMPR)=200.188 E(VDW )=603.173 E(ELEC)=-18849.886 | | E(HARM)=0.000 E(CDIH)=28.162 E(NCS )=0.000 E(NOE )=80.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.903 E(kin)=8812.759 temperature=500.681 | | Etotal =-10750.662 grad(E)=34.911 E(BOND)=2710.018 E(ANGL)=2451.174 | | E(DIHE)=1963.490 E(IMPR)=205.711 E(VDW )=559.811 E(ELEC)=-18740.933 | | E(HARM)=0.000 E(CDIH)=25.286 E(NCS )=0.000 E(NOE )=74.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.906 E(kin)=52.069 temperature=2.958 | | Etotal =67.104 grad(E)=0.327 E(BOND)=55.640 E(ANGL)=53.064 | | E(DIHE)=19.381 E(IMPR)=2.743 E(VDW )=27.712 E(ELEC)=55.806 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=9.410 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1237.872 E(kin)=8836.134 temperature=502.009 | | Etotal =-10074.005 grad(E)=35.574 E(BOND)=2815.518 E(ANGL)=2451.836 | | E(DIHE)=2079.003 E(IMPR)=193.821 E(VDW )=608.882 E(ELEC)=-18316.098 | | E(HARM)=0.000 E(CDIH)=22.230 E(NCS )=0.000 E(NOE )=70.802 | | 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 350 steps ----------------------- | E(kin)+E(total)=621.401 E(kin)=61.494 temperature=3.494 | | Etotal =609.906 grad(E)=0.725 E(BOND)=110.145 E(ANGL)=75.078 | | E(DIHE)=172.292 E(IMPR)=16.989 E(VDW )=95.595 E(ELEC)=388.288 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=14.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2186.824 E(kin)=8778.497 temperature=498.734 | | Etotal =-10965.321 grad(E)=34.815 E(BOND)=2691.580 E(ANGL)=2453.129 | | E(DIHE)=1970.609 E(IMPR)=199.377 E(VDW )=660.619 E(ELEC)=-19039.574 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=77.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.591 E(kin)=8824.049 temperature=501.322 | | Etotal =-10915.640 grad(E)=34.730 E(BOND)=2696.859 E(ANGL)=2460.091 | | E(DIHE)=1943.589 E(IMPR)=205.166 E(VDW )=585.965 E(ELEC)=-18895.818 | | E(HARM)=0.000 E(CDIH)=22.653 E(NCS )=0.000 E(NOE )=65.856 | | 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)=68.703 E(kin)=45.433 temperature=2.581 | | Etotal =81.098 grad(E)=0.296 E(BOND)=42.846 E(ANGL)=40.167 | | E(DIHE)=11.266 E(IMPR)=5.155 E(VDW )=30.600 E(ELEC)=71.897 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=9.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1344.586 E(kin)=8834.623 temperature=501.923 | | Etotal =-10179.210 grad(E)=35.469 E(BOND)=2800.686 E(ANGL)=2452.868 | | E(DIHE)=2062.076 E(IMPR)=195.239 E(VDW )=606.017 E(ELEC)=-18388.563 | | E(HARM)=0.000 E(CDIH)=22.283 E(NCS )=0.000 E(NOE )=70.184 | | 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 400 steps ----------------------- | E(kin)+E(total)=646.667 E(kin)=59.857 temperature=3.401 | | Etotal =635.441 grad(E)=0.741 E(BOND)=111.287 E(ANGL)=71.703 | | E(DIHE)=167.318 E(IMPR)=16.430 E(VDW )=90.392 E(ELEC)=411.493 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=13.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2259.908 E(kin)=8859.267 temperature=503.323 | | Etotal =-11119.176 grad(E)=34.545 E(BOND)=2635.591 E(ANGL)=2480.206 | | E(DIHE)=1961.940 E(IMPR)=192.567 E(VDW )=607.587 E(ELEC)=-19097.292 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=85.163 | | 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)=-2280.774 E(kin)=8811.736 temperature=500.623 | | Etotal =-11092.511 grad(E)=34.526 E(BOND)=2678.851 E(ANGL)=2413.611 | | E(DIHE)=1967.709 E(IMPR)=187.323 E(VDW )=669.656 E(ELEC)=-19113.547 | | E(HARM)=0.000 E(CDIH)=22.528 E(NCS )=0.000 E(NOE )=81.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.537 E(kin)=53.536 temperature=3.042 | | Etotal =64.242 grad(E)=0.224 E(BOND)=54.782 E(ANGL)=56.536 | | E(DIHE)=11.272 E(IMPR)=8.413 E(VDW )=36.198 E(ELEC)=39.883 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=5.836 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1448.607 E(kin)=8832.080 temperature=501.779 | | Etotal =-10280.688 grad(E)=35.364 E(BOND)=2787.149 E(ANGL)=2448.506 | | E(DIHE)=2051.591 E(IMPR)=194.360 E(VDW )=613.088 E(ELEC)=-18469.117 | | E(HARM)=0.000 E(CDIH)=22.310 E(NCS )=0.000 E(NOE )=71.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=677.206 E(kin)=59.623 temperature=3.387 | | Etotal =664.651 grad(E)=0.762 E(BOND)=113.173 E(ANGL)=71.256 | | E(DIHE)=160.557 E(IMPR)=15.938 E(VDW )=88.365 E(ELEC)=450.111 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=13.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2403.796 E(kin)=8747.591 temperature=496.979 | | Etotal =-11151.387 grad(E)=34.695 E(BOND)=2711.576 E(ANGL)=2455.707 | | E(DIHE)=1943.690 E(IMPR)=206.113 E(VDW )=638.792 E(ELEC)=-19187.941 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.117 E(kin)=8816.038 temperature=500.867 | | Etotal =-11177.155 grad(E)=34.376 E(BOND)=2669.690 E(ANGL)=2389.506 | | E(DIHE)=1950.492 E(IMPR)=187.199 E(VDW )=657.091 E(ELEC)=-19128.203 | | E(HARM)=0.000 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=78.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.339 E(kin)=51.394 temperature=2.920 | | Etotal =55.865 grad(E)=0.180 E(BOND)=58.558 E(ANGL)=34.474 | | E(DIHE)=13.990 E(IMPR)=10.614 E(VDW )=52.184 E(ELEC)=55.892 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=11.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1539.858 E(kin)=8830.476 temperature=501.688 | | Etotal =-10370.334 grad(E)=35.265 E(BOND)=2775.403 E(ANGL)=2442.606 | | E(DIHE)=2041.481 E(IMPR)=193.644 E(VDW )=617.488 E(ELEC)=-18535.025 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=72.139 | | 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 500 steps ----------------------- | E(kin)+E(total)=698.475 E(kin)=59.049 temperature=3.355 | | Etotal =685.730 grad(E)=0.784 E(BOND)=114.508 E(ANGL)=70.723 | | E(DIHE)=155.371 E(IMPR)=15.636 E(VDW )=86.453 E(ELEC)=470.901 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=13.446 | | 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 648399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2342.756 E(kin)=8842.594 temperature=502.376 | | Etotal =-11185.350 grad(E)=34.283 E(BOND)=2693.284 E(ANGL)=2339.241 | | E(DIHE)=1917.416 E(IMPR)=201.386 E(VDW )=613.542 E(ELEC)=-19037.830 | | E(HARM)=0.000 E(CDIH)=25.663 E(NCS )=0.000 E(NOE )=61.948 | | 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)=-2382.557 E(kin)=8794.595 temperature=499.649 | | Etotal =-11177.152 grad(E)=34.371 E(BOND)=2655.608 E(ANGL)=2401.237 | | E(DIHE)=1935.043 E(IMPR)=197.635 E(VDW )=576.558 E(ELEC)=-19037.082 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=73.504 | | 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)=33.385 E(kin)=48.058 temperature=2.730 | | Etotal =60.165 grad(E)=0.359 E(BOND)=48.120 E(ANGL)=44.189 | | E(DIHE)=7.300 E(IMPR)=2.714 E(VDW )=38.564 E(ELEC)=90.621 | | E(HARM)=0.000 E(CDIH)=4.529 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1616.467 E(kin)=8827.214 temperature=501.502 | | Etotal =-10443.681 grad(E)=35.184 E(BOND)=2764.512 E(ANGL)=2438.845 | | E(DIHE)=2031.805 E(IMPR)=194.006 E(VDW )=613.767 E(ELEC)=-18580.667 | | E(HARM)=0.000 E(CDIH)=21.786 E(NCS )=0.000 E(NOE )=72.263 | | 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 550 steps ----------------------- | E(kin)+E(total)=708.735 E(kin)=59.043 temperature=3.354 | | Etotal =693.978 grad(E)=0.798 E(BOND)=115.397 E(ANGL)=69.757 | | E(DIHE)=151.283 E(IMPR)=14.975 E(VDW )=84.073 E(ELEC)=472.406 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=12.978 | | 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 656177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2391.683 E(kin)=8800.053 temperature=499.959 | | Etotal =-11191.736 grad(E)=34.083 E(BOND)=2726.791 E(ANGL)=2314.995 | | E(DIHE)=1924.816 E(IMPR)=199.790 E(VDW )=563.822 E(ELEC)=-19007.170 | | E(HARM)=0.000 E(CDIH)=19.753 E(NCS )=0.000 E(NOE )=65.467 | | 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)=-2371.594 E(kin)=8805.235 temperature=500.254 | | Etotal =-11176.829 grad(E)=34.471 E(BOND)=2660.295 E(ANGL)=2360.840 | | E(DIHE)=1927.644 E(IMPR)=203.157 E(VDW )=569.577 E(ELEC)=-18987.754 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=69.411 | | 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)=20.938 E(kin)=39.225 temperature=2.228 | | Etotal =42.714 grad(E)=0.244 E(BOND)=44.413 E(ANGL)=34.006 | | E(DIHE)=11.812 E(IMPR)=3.615 E(VDW )=43.206 E(ELEC)=44.067 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=9.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1679.394 E(kin)=8825.383 temperature=501.398 | | Etotal =-10504.777 grad(E)=35.124 E(BOND)=2755.828 E(ANGL)=2432.345 | | E(DIHE)=2023.125 E(IMPR)=194.769 E(VDW )=610.085 E(ELEC)=-18614.591 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=72.025 | | 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 600 steps ----------------------- | E(kin)+E(total)=709.959 E(kin)=57.972 temperature=3.294 | | Etotal =694.754 grad(E)=0.792 E(BOND)=114.895 E(ANGL)=70.864 | | E(DIHE)=147.715 E(IMPR)=14.596 E(VDW )=82.365 E(ELEC)=466.252 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=12.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2401.826 E(kin)=8775.000 temperature=498.536 | | Etotal =-11176.826 grad(E)=34.485 E(BOND)=2713.346 E(ANGL)=2402.149 | | E(DIHE)=1937.888 E(IMPR)=208.297 E(VDW )=490.734 E(ELEC)=-19019.187 | | E(HARM)=0.000 E(CDIH)=15.807 E(NCS )=0.000 E(NOE )=74.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.001 E(kin)=8801.516 temperature=500.042 | | Etotal =-11184.517 grad(E)=34.516 E(BOND)=2667.105 E(ANGL)=2392.771 | | E(DIHE)=1933.905 E(IMPR)=204.000 E(VDW )=520.809 E(ELEC)=-18991.531 | | E(HARM)=0.000 E(CDIH)=17.665 E(NCS )=0.000 E(NOE )=70.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.658 E(kin)=62.124 temperature=3.529 | | Etotal =64.731 grad(E)=0.249 E(BOND)=66.257 E(ANGL)=51.212 | | E(DIHE)=5.108 E(IMPR)=3.956 E(VDW )=19.532 E(ELEC)=40.140 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1733.518 E(kin)=8823.547 temperature=501.294 | | Etotal =-10557.065 grad(E)=35.078 E(BOND)=2749.003 E(ANGL)=2429.301 | | E(DIHE)=2016.262 E(IMPR)=195.479 E(VDW )=603.217 E(ELEC)=-18643.586 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=71.928 | | 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 650 steps ----------------------- | E(kin)+E(total)=707.459 E(kin)=58.648 temperature=3.332 | | Etotal =691.870 grad(E)=0.781 E(BOND)=114.377 E(ANGL)=70.345 | | E(DIHE)=143.905 E(IMPR)=14.280 E(VDW )=82.810 E(ELEC)=459.218 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=12.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2464.291 E(kin)=8839.296 temperature=502.189 | | Etotal =-11303.587 grad(E)=34.386 E(BOND)=2619.240 E(ANGL)=2429.268 | | E(DIHE)=1931.960 E(IMPR)=203.697 E(VDW )=487.060 E(ELEC)=-19055.202 | | E(HARM)=0.000 E(CDIH)=22.907 E(NCS )=0.000 E(NOE )=57.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.269 E(kin)=8810.348 temperature=500.544 | | Etotal =-11236.618 grad(E)=34.540 E(BOND)=2673.941 E(ANGL)=2412.944 | | E(DIHE)=1943.614 E(IMPR)=205.143 E(VDW )=497.067 E(ELEC)=-19062.153 | | E(HARM)=0.000 E(CDIH)=18.702 E(NCS )=0.000 E(NOE )=74.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.878 E(kin)=42.862 temperature=2.435 | | Etotal =46.543 grad(E)=0.156 E(BOND)=54.130 E(ANGL)=42.283 | | E(DIHE)=9.408 E(IMPR)=4.779 E(VDW )=14.276 E(ELEC)=42.706 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=9.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1783.000 E(kin)=8822.604 temperature=501.240 | | Etotal =-10605.604 grad(E)=35.039 E(BOND)=2743.641 E(ANGL)=2428.132 | | E(DIHE)=2011.073 E(IMPR)=196.169 E(VDW )=595.635 E(ELEC)=-18673.484 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=72.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=704.718 E(kin)=57.764 temperature=3.282 | | Etotal =689.402 grad(E)=0.766 E(BOND)=112.830 E(ANGL)=68.850 | | E(DIHE)=139.949 E(IMPR)=14.042 E(VDW )=84.437 E(ELEC)=455.597 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=12.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2400.944 E(kin)=8810.509 temperature=500.553 | | Etotal =-11211.453 grad(E)=34.435 E(BOND)=2654.618 E(ANGL)=2362.362 | | E(DIHE)=1965.229 E(IMPR)=209.390 E(VDW )=475.254 E(ELEC)=-18967.830 | | E(HARM)=0.000 E(CDIH)=24.853 E(NCS )=0.000 E(NOE )=64.671 | | 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)=-2519.437 E(kin)=8792.260 temperature=499.516 | | Etotal =-11311.697 grad(E)=34.430 E(BOND)=2664.524 E(ANGL)=2372.285 | | E(DIHE)=1948.509 E(IMPR)=207.087 E(VDW )=496.696 E(ELEC)=-19084.823 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=63.724 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.336 E(kin)=62.069 temperature=3.526 | | Etotal =81.005 grad(E)=0.247 E(BOND)=52.875 E(ANGL)=39.641 | | E(DIHE)=20.999 E(IMPR)=4.789 E(VDW )=17.222 E(ELEC)=51.891 | | E(HARM)=0.000 E(CDIH)=5.837 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1832.096 E(kin)=8820.581 temperature=501.125 | | Etotal =-10652.677 grad(E)=34.999 E(BOND)=2738.367 E(ANGL)=2424.409 | | E(DIHE)=2006.902 E(IMPR)=196.897 E(VDW )=589.039 E(ELEC)=-18700.906 | | E(HARM)=0.000 E(CDIH)=21.088 E(NCS )=0.000 E(NOE )=71.527 | | 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 750 steps ----------------------- | E(kin)+E(total)=705.262 E(kin)=58.552 temperature=3.327 | | Etotal =689.239 grad(E)=0.758 E(BOND)=111.614 E(ANGL)=68.725 | | E(DIHE)=136.210 E(IMPR)=13.892 E(VDW )=85.341 E(ELEC)=452.149 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=12.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2361.454 E(kin)=8837.662 temperature=502.096 | | Etotal =-11199.116 grad(E)=34.566 E(BOND)=2588.515 E(ANGL)=2433.988 | | E(DIHE)=1921.583 E(IMPR)=220.781 E(VDW )=473.045 E(ELEC)=-18934.742 | | E(HARM)=0.000 E(CDIH)=18.580 E(NCS )=0.000 E(NOE )=79.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.305 E(kin)=8797.342 temperature=499.805 | | Etotal =-11190.647 grad(E)=34.514 E(BOND)=2677.176 E(ANGL)=2378.843 | | E(DIHE)=1929.083 E(IMPR)=215.429 E(VDW )=430.731 E(ELEC)=-18913.754 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=68.677 | | 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)=27.682 E(kin)=50.792 temperature=2.886 | | Etotal =52.970 grad(E)=0.153 E(BOND)=47.750 E(ANGL)=36.788 | | E(DIHE)=17.281 E(IMPR)=6.554 E(VDW )=28.799 E(ELEC)=73.458 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=6.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1867.172 E(kin)=8819.129 temperature=501.043 | | Etotal =-10686.300 grad(E)=34.968 E(BOND)=2734.542 E(ANGL)=2421.561 | | E(DIHE)=2002.038 E(IMPR)=198.055 E(VDW )=579.145 E(ELEC)=-18714.209 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=71.349 | | 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 800 steps ----------------------- | E(kin)+E(total)=696.283 E(kin)=58.369 temperature=3.316 | | Etotal =680.068 grad(E)=0.745 E(BOND)=109.732 E(ANGL)=68.075 | | E(DIHE)=133.293 E(IMPR)=14.273 E(VDW )=91.369 E(ELEC)=441.195 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=11.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2597.053 E(kin)=8792.656 temperature=499.539 | | Etotal =-11389.709 grad(E)=34.501 E(BOND)=2646.519 E(ANGL)=2350.332 | | E(DIHE)=1932.926 E(IMPR)=201.664 E(VDW )=435.232 E(ELEC)=-19041.013 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=68.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.612 E(kin)=8829.281 temperature=501.620 | | Etotal =-11317.893 grad(E)=34.492 E(BOND)=2680.918 E(ANGL)=2399.238 | | E(DIHE)=1916.213 E(IMPR)=210.530 E(VDW )=478.530 E(ELEC)=-19093.345 | | E(HARM)=0.000 E(CDIH)=18.184 E(NCS )=0.000 E(NOE )=71.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.045 E(kin)=42.300 temperature=2.403 | | Etotal =80.755 grad(E)=0.205 E(BOND)=46.514 E(ANGL)=39.797 | | E(DIHE)=10.528 E(IMPR)=3.937 E(VDW )=21.808 E(ELEC)=58.379 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=9.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1903.727 E(kin)=8819.726 temperature=501.077 | | Etotal =-10723.453 grad(E)=34.940 E(BOND)=2731.388 E(ANGL)=2420.248 | | E(DIHE)=1996.990 E(IMPR)=198.789 E(VDW )=573.227 E(ELEC)=-18736.511 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=71.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=691.378 E(kin)=57.598 temperature=3.272 | | Etotal =676.576 grad(E)=0.733 E(BOND)=107.792 E(ANGL)=66.950 | | E(DIHE)=130.905 E(IMPR)=14.187 E(VDW )=91.900 E(ELEC)=437.449 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=11.878 | | 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 688624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2486.641 E(kin)=8787.644 temperature=499.254 | | Etotal =-11274.285 grad(E)=34.614 E(BOND)=2621.040 E(ANGL)=2402.929 | | E(DIHE)=1927.417 E(IMPR)=194.544 E(VDW )=390.829 E(ELEC)=-18907.981 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=78.458 | | 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)=-2487.375 E(kin)=8787.943 temperature=499.271 | | Etotal =-11275.318 grad(E)=34.466 E(BOND)=2661.664 E(ANGL)=2408.076 | | E(DIHE)=1919.208 E(IMPR)=197.113 E(VDW )=425.190 E(ELEC)=-18980.528 | | E(HARM)=0.000 E(CDIH)=21.767 E(NCS )=0.000 E(NOE )=72.192 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.708 E(kin)=58.715 temperature=3.336 | | Etotal =59.100 grad(E)=0.269 E(BOND)=55.712 E(ANGL)=37.852 | | E(DIHE)=10.335 E(IMPR)=5.604 E(VDW )=18.049 E(ELEC)=58.683 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=9.507 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1936.152 E(kin)=8817.960 temperature=500.977 | | Etotal =-10754.112 grad(E)=34.914 E(BOND)=2727.514 E(ANGL)=2419.572 | | E(DIHE)=1992.668 E(IMPR)=198.696 E(VDW )=565.002 E(ELEC)=-18750.068 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=71.423 | | 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 900 steps ----------------------- | E(kin)+E(total)=685.155 E(kin)=58.118 temperature=3.302 | | Etotal =669.700 grad(E)=0.723 E(BOND)=106.776 E(ANGL)=65.732 | | E(DIHE)=128.482 E(IMPR)=13.855 E(VDW )=95.626 E(ELEC)=429.006 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=11.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2543.253 E(kin)=8716.506 temperature=495.213 | | Etotal =-11259.758 grad(E)=34.763 E(BOND)=2697.715 E(ANGL)=2508.709 | | E(DIHE)=1909.099 E(IMPR)=195.864 E(VDW )=493.372 E(ELEC)=-19162.477 | | E(HARM)=0.000 E(CDIH)=23.899 E(NCS )=0.000 E(NOE )=74.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.112 E(kin)=8806.668 temperature=500.335 | | Etotal =-11317.780 grad(E)=34.415 E(BOND)=2654.798 E(ANGL)=2391.368 | | E(DIHE)=1925.146 E(IMPR)=192.574 E(VDW )=431.961 E(ELEC)=-19007.120 | | E(HARM)=0.000 E(CDIH)=24.103 E(NCS )=0.000 E(NOE )=69.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.961 E(kin)=57.539 temperature=3.269 | | Etotal =71.020 grad(E)=0.362 E(BOND)=50.837 E(ANGL)=49.507 | | E(DIHE)=14.191 E(IMPR)=2.176 E(VDW )=46.967 E(ELEC)=108.676 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=9.122 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1966.413 E(kin)=8817.366 temperature=500.943 | | Etotal =-10783.779 grad(E)=34.888 E(BOND)=2723.687 E(ANGL)=2418.088 | | E(DIHE)=1989.115 E(IMPR)=198.374 E(VDW )=558.000 E(ELEC)=-18763.597 | | E(HARM)=0.000 E(CDIH)=21.239 E(NCS )=0.000 E(NOE )=71.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=679.199 E(kin)=58.142 temperature=3.303 | | Etotal =664.079 grad(E)=0.717 E(BOND)=105.834 E(ANGL)=65.284 | | E(DIHE)=126.003 E(IMPR)=13.564 E(VDW )=98.294 E(ELEC)=422.227 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2699.228 E(kin)=8833.503 temperature=501.860 | | Etotal =-11532.730 grad(E)=34.139 E(BOND)=2587.829 E(ANGL)=2379.978 | | E(DIHE)=1893.915 E(IMPR)=201.379 E(VDW )=470.632 E(ELEC)=-19148.902 | | E(HARM)=0.000 E(CDIH)=14.285 E(NCS )=0.000 E(NOE )=68.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.562 E(kin)=8822.014 temperature=501.207 | | Etotal =-11439.576 grad(E)=34.331 E(BOND)=2656.678 E(ANGL)=2387.712 | | E(DIHE)=1912.653 E(IMPR)=202.165 E(VDW )=475.452 E(ELEC)=-19164.191 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=73.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.995 E(kin)=50.459 temperature=2.867 | | Etotal =61.317 grad(E)=0.295 E(BOND)=55.762 E(ANGL)=38.183 | | E(DIHE)=10.882 E(IMPR)=5.933 E(VDW )=33.953 E(ELEC)=56.645 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=8.181 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1998.970 E(kin)=8817.598 temperature=500.956 | | Etotal =-10816.569 grad(E)=34.860 E(BOND)=2720.337 E(ANGL)=2416.569 | | E(DIHE)=1985.292 E(IMPR)=198.563 E(VDW )=553.873 E(ELEC)=-18783.627 | | E(HARM)=0.000 E(CDIH)=21.021 E(NCS )=0.000 E(NOE )=71.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=677.092 E(kin)=57.791 temperature=3.283 | | Etotal =662.999 grad(E)=0.713 E(BOND)=104.926 E(ANGL)=64.541 | | E(DIHE)=123.961 E(IMPR)=13.313 E(VDW )=97.775 E(ELEC)=420.886 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=11.503 | | 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 696905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2573.182 E(kin)=8759.871 temperature=497.676 | | Etotal =-11333.053 grad(E)=34.794 E(BOND)=2685.439 E(ANGL)=2452.638 | | E(DIHE)=1894.224 E(IMPR)=201.722 E(VDW )=438.293 E(ELEC)=-19098.810 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=71.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.081 E(kin)=8783.918 temperature=499.042 | | Etotal =-11398.999 grad(E)=34.391 E(BOND)=2662.197 E(ANGL)=2403.564 | | E(DIHE)=1909.158 E(IMPR)=200.501 E(VDW )=489.465 E(ELEC)=-19151.609 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=69.207 | | 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)=50.493 E(kin)=46.338 temperature=2.633 | | Etotal =59.440 grad(E)=0.250 E(BOND)=55.119 E(ANGL)=38.437 | | E(DIHE)=11.972 E(IMPR)=6.208 E(VDW )=18.150 E(ELEC)=45.616 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2028.309 E(kin)=8815.994 temperature=500.865 | | Etotal =-10844.303 grad(E)=34.837 E(BOND)=2717.568 E(ANGL)=2415.950 | | E(DIHE)=1981.666 E(IMPR)=198.656 E(VDW )=550.806 E(ELEC)=-18801.150 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=71.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=673.765 E(kin)=57.745 temperature=3.281 | | Etotal =658.929 grad(E)=0.705 E(BOND)=103.842 E(ANGL)=63.602 | | E(DIHE)=122.084 E(IMPR)=13.069 E(VDW )=96.481 E(ELEC)=418.270 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=11.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2663.896 E(kin)=8889.181 temperature=505.023 | | Etotal =-11553.077 grad(E)=34.046 E(BOND)=2588.655 E(ANGL)=2365.228 | | E(DIHE)=1891.535 E(IMPR)=188.839 E(VDW )=394.539 E(ELEC)=-19085.792 | | E(HARM)=0.000 E(CDIH)=20.815 E(NCS )=0.000 E(NOE )=83.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.920 E(kin)=8814.186 temperature=500.762 | | Etotal =-11457.106 grad(E)=34.424 E(BOND)=2661.065 E(ANGL)=2386.776 | | E(DIHE)=1892.535 E(IMPR)=195.652 E(VDW )=421.224 E(ELEC)=-19121.108 | | E(HARM)=0.000 E(CDIH)=23.061 E(NCS )=0.000 E(NOE )=83.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.077 E(kin)=63.180 temperature=3.589 | | Etotal =64.414 grad(E)=0.258 E(BOND)=54.231 E(ANGL)=46.646 | | E(DIHE)=9.979 E(IMPR)=7.504 E(VDW )=26.578 E(ELEC)=37.863 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=5.034 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2056.246 E(kin)=8815.912 temperature=500.860 | | Etotal =-10872.158 grad(E)=34.819 E(BOND)=2715.000 E(ANGL)=2414.623 | | E(DIHE)=1977.615 E(IMPR)=198.519 E(VDW )=544.916 E(ELEC)=-18815.693 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=71.862 | | 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 1100 steps ----------------------- | E(kin)+E(total)=670.656 E(kin)=58.004 temperature=3.295 | | Etotal =656.456 grad(E)=0.696 E(BOND)=102.788 E(ANGL)=63.224 | | E(DIHE)=120.732 E(IMPR)=12.884 E(VDW )=98.214 E(ELEC)=414.131 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=11.337 | | 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 699149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2663.770 E(kin)=8809.159 temperature=500.476 | | Etotal =-11472.929 grad(E)=34.072 E(BOND)=2647.916 E(ANGL)=2391.914 | | E(DIHE)=1891.983 E(IMPR)=189.634 E(VDW )=375.387 E(ELEC)=-19069.226 | | E(HARM)=0.000 E(CDIH)=19.358 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)=-2690.146 E(kin)=8798.296 temperature=499.859 | | Etotal =-11488.442 grad(E)=34.335 E(BOND)=2660.540 E(ANGL)=2372.703 | | E(DIHE)=1887.660 E(IMPR)=189.079 E(VDW )=376.703 E(ELEC)=-19079.739 | | E(HARM)=0.000 E(CDIH)=21.434 E(NCS )=0.000 E(NOE )=83.178 | | 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)=17.339 E(kin)=43.622 temperature=2.478 | | Etotal =47.186 grad(E)=0.281 E(BOND)=41.805 E(ANGL)=39.225 | | E(DIHE)=10.217 E(IMPR)=3.277 E(VDW )=27.061 E(ELEC)=48.129 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=10.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2083.807 E(kin)=8815.146 temperature=500.817 | | Etotal =-10898.953 grad(E)=34.798 E(BOND)=2712.632 E(ANGL)=2412.801 | | E(DIHE)=1973.704 E(IMPR)=198.109 E(VDW )=537.602 E(ELEC)=-18827.174 | | E(HARM)=0.000 E(CDIH)=21.019 E(NCS )=0.000 E(NOE )=72.354 | | 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 1150 steps ----------------------- | E(kin)+E(total)=668.542 E(kin)=57.566 temperature=3.271 | | Etotal =654.286 grad(E)=0.690 E(BOND)=101.515 E(ANGL)=62.956 | | E(DIHE)=119.513 E(IMPR)=12.765 E(VDW )=102.153 E(ELEC)=408.715 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=11.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2738.666 E(kin)=8992.489 temperature=510.892 | | Etotal =-11731.155 grad(E)=33.862 E(BOND)=2626.925 E(ANGL)=2283.391 | | E(DIHE)=1877.033 E(IMPR)=193.521 E(VDW )=395.508 E(ELEC)=-19208.079 | | E(HARM)=0.000 E(CDIH)=26.402 E(NCS )=0.000 E(NOE )=74.144 | | 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)=-2677.823 E(kin)=8815.220 temperature=500.821 | | Etotal =-11493.043 grad(E)=34.344 E(BOND)=2651.034 E(ANGL)=2408.415 | | E(DIHE)=1887.331 E(IMPR)=194.261 E(VDW )=416.037 E(ELEC)=-19138.986 | | E(HARM)=0.000 E(CDIH)=23.118 E(NCS )=0.000 E(NOE )=65.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.802 E(kin)=59.403 temperature=3.375 | | Etotal =67.432 grad(E)=0.332 E(BOND)=43.510 E(ANGL)=47.449 | | E(DIHE)=9.916 E(IMPR)=4.081 E(VDW )=37.386 E(ELEC)=34.861 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=7.728 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2108.557 E(kin)=8815.149 temperature=500.817 | | Etotal =-10923.707 grad(E)=34.779 E(BOND)=2710.065 E(ANGL)=2412.618 | | E(DIHE)=1970.105 E(IMPR)=197.948 E(VDW )=532.537 E(ELEC)=-18840.166 | | E(HARM)=0.000 E(CDIH)=21.106 E(NCS )=0.000 E(NOE )=72.079 | | 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 1200 steps ----------------------- | E(kin)+E(total)=665.155 E(kin)=57.644 temperature=3.275 | | Etotal =651.564 grad(E)=0.685 E(BOND)=100.530 E(ANGL)=62.393 | | E(DIHE)=118.281 E(IMPR)=12.547 E(VDW )=103.193 E(ELEC)=404.994 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=11.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2741.417 E(kin)=8634.731 temperature=490.567 | | Etotal =-11376.148 grad(E)=34.841 E(BOND)=2757.941 E(ANGL)=2396.191 | | E(DIHE)=1894.166 E(IMPR)=217.592 E(VDW )=343.370 E(ELEC)=-19080.959 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=77.933 | | 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)=-2745.395 E(kin)=8793.383 temperature=499.580 | | Etotal =-11538.778 grad(E)=34.334 E(BOND)=2653.074 E(ANGL)=2403.537 | | E(DIHE)=1875.138 E(IMPR)=203.402 E(VDW )=365.908 E(ELEC)=-19133.190 | | E(HARM)=0.000 E(CDIH)=22.749 E(NCS )=0.000 E(NOE )=70.604 | | 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)=27.432 E(kin)=62.167 temperature=3.532 | | Etotal =63.421 grad(E)=0.252 E(BOND)=61.948 E(ANGL)=45.553 | | E(DIHE)=6.726 E(IMPR)=9.468 E(VDW )=20.130 E(ELEC)=43.753 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2134.031 E(kin)=8814.279 temperature=500.767 | | Etotal =-10948.310 grad(E)=34.761 E(BOND)=2707.786 E(ANGL)=2412.255 | | E(DIHE)=1966.306 E(IMPR)=198.167 E(VDW )=525.872 E(ELEC)=-18851.887 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=72.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=663.580 E(kin)=57.989 temperature=3.295 | | Etotal =649.802 grad(E)=0.679 E(BOND)=99.901 E(ANGL)=61.833 | | E(DIHE)=117.383 E(IMPR)=12.485 E(VDW )=106.326 E(ELEC)=401.040 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=11.327 | | 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 702323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2704.516 E(kin)=8902.017 temperature=505.752 | | Etotal =-11606.533 grad(E)=34.100 E(BOND)=2618.892 E(ANGL)=2302.157 | | E(DIHE)=1893.010 E(IMPR)=205.458 E(VDW )=376.465 E(ELEC)=-19094.116 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=72.711 | | 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)=-2667.887 E(kin)=8801.682 temperature=500.052 | | Etotal =-11469.569 grad(E)=34.431 E(BOND)=2651.310 E(ANGL)=2358.690 | | E(DIHE)=1896.331 E(IMPR)=205.311 E(VDW )=393.881 E(ELEC)=-19070.893 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=72.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.083 E(kin)=40.826 temperature=2.319 | | Etotal =46.298 grad(E)=0.223 E(BOND)=54.543 E(ANGL)=36.939 | | E(DIHE)=4.750 E(IMPR)=7.445 E(VDW )=43.106 E(ELEC)=41.785 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=12.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2154.564 E(kin)=8813.794 temperature=500.740 | | Etotal =-10968.358 grad(E)=34.748 E(BOND)=2705.614 E(ANGL)=2410.195 | | E(DIHE)=1963.615 E(IMPR)=198.441 E(VDW )=520.795 E(ELEC)=-18860.310 | | E(HARM)=0.000 E(CDIH)=21.236 E(NCS )=0.000 E(NOE )=72.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=658.760 E(kin)=57.475 temperature=3.265 | | Etotal =645.084 grad(E)=0.670 E(BOND)=99.140 E(ANGL)=61.926 | | E(DIHE)=115.891 E(IMPR)=12.405 E(VDW )=107.639 E(ELEC)=395.586 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=11.385 | | 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 703512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2547.205 E(kin)=8746.948 temperature=496.942 | | Etotal =-11294.152 grad(E)=34.752 E(BOND)=2723.100 E(ANGL)=2388.666 | | E(DIHE)=1890.584 E(IMPR)=198.691 E(VDW )=265.367 E(ELEC)=-18856.874 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=75.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.344 E(kin)=8779.143 temperature=498.771 | | Etotal =-11479.486 grad(E)=34.464 E(BOND)=2657.952 E(ANGL)=2347.215 | | E(DIHE)=1886.143 E(IMPR)=203.412 E(VDW )=362.361 E(ELEC)=-19017.125 | | E(HARM)=0.000 E(CDIH)=20.047 E(NCS )=0.000 E(NOE )=60.509 | | 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)=63.493 E(kin)=42.198 temperature=2.397 | | Etotal =92.104 grad(E)=0.208 E(BOND)=50.567 E(ANGL)=50.528 | | E(DIHE)=3.942 E(IMPR)=7.126 E(VDW )=42.571 E(ELEC)=83.476 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2174.778 E(kin)=8812.511 temperature=500.667 | | Etotal =-10987.289 grad(E)=34.738 E(BOND)=2703.848 E(ANGL)=2407.862 | | E(DIHE)=1960.745 E(IMPR)=198.625 E(VDW )=514.927 E(ELEC)=-18866.118 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=71.629 | | 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 1350 steps ----------------------- | E(kin)+E(total)=654.725 E(kin)=57.356 temperature=3.259 | | Etotal =640.588 grad(E)=0.661 E(BOND)=98.186 E(ANGL)=62.680 | | E(DIHE)=114.665 E(IMPR)=12.286 E(VDW )=110.088 E(ELEC)=389.651 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=11.473 | | 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 703893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2607.154 E(kin)=8756.711 temperature=497.497 | | Etotal =-11363.866 grad(E)=34.495 E(BOND)=2662.011 E(ANGL)=2405.640 | | E(DIHE)=1861.199 E(IMPR)=194.091 E(VDW )=343.599 E(ELEC)=-18944.118 | | E(HARM)=0.000 E(CDIH)=26.104 E(NCS )=0.000 E(NOE )=87.609 | | 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)=-2589.923 E(kin)=8807.362 temperature=500.374 | | Etotal =-11397.285 grad(E)=34.527 E(BOND)=2671.753 E(ANGL)=2347.784 | | E(DIHE)=1885.310 E(IMPR)=189.161 E(VDW )=314.872 E(ELEC)=-18902.576 | | E(HARM)=0.000 E(CDIH)=21.563 E(NCS )=0.000 E(NOE )=74.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.812 E(kin)=52.734 temperature=2.996 | | Etotal =75.371 grad(E)=0.134 E(BOND)=52.677 E(ANGL)=40.489 | | E(DIHE)=6.644 E(IMPR)=5.014 E(VDW )=28.297 E(ELEC)=66.929 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=7.861 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2189.605 E(kin)=8812.327 temperature=500.656 | | Etotal =-11001.931 grad(E)=34.730 E(BOND)=2702.702 E(ANGL)=2405.716 | | E(DIHE)=1958.051 E(IMPR)=198.287 E(VDW )=507.782 E(ELEC)=-18867.420 | | E(HARM)=0.000 E(CDIH)=21.205 E(NCS )=0.000 E(NOE )=71.744 | | 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 1400 steps ----------------------- | E(kin)+E(total)=647.635 E(kin)=57.206 temperature=3.250 | | Etotal =633.790 grad(E)=0.651 E(BOND)=97.112 E(ANGL)=63.019 | | E(DIHE)=113.472 E(IMPR)=12.229 E(VDW )=114.427 E(ELEC)=382.898 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=11.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2557.259 E(kin)=8798.917 temperature=499.895 | | Etotal =-11356.177 grad(E)=34.607 E(BOND)=2725.170 E(ANGL)=2405.270 | | E(DIHE)=1846.878 E(IMPR)=191.306 E(VDW )=342.202 E(ELEC)=-18968.882 | | E(HARM)=0.000 E(CDIH)=15.136 E(NCS )=0.000 E(NOE )=86.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.722 E(kin)=8796.892 temperature=499.780 | | Etotal =-11371.614 grad(E)=34.567 E(BOND)=2670.058 E(ANGL)=2382.210 | | E(DIHE)=1866.986 E(IMPR)=189.769 E(VDW )=373.199 E(ELEC)=-18962.530 | | E(HARM)=0.000 E(CDIH)=20.721 E(NCS )=0.000 E(NOE )=87.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.222 E(kin)=42.765 temperature=2.430 | | Etotal =47.220 grad(E)=0.175 E(BOND)=43.939 E(ANGL)=32.705 | | E(DIHE)=14.836 E(IMPR)=9.181 E(VDW )=27.648 E(ELEC)=37.583 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2202.884 E(kin)=8811.795 temperature=500.626 | | Etotal =-11014.679 grad(E)=34.725 E(BOND)=2701.576 E(ANGL)=2404.906 | | E(DIHE)=1954.911 E(IMPR)=197.994 E(VDW )=503.142 E(ELEC)=-18870.700 | | E(HARM)=0.000 E(CDIH)=21.188 E(NCS )=0.000 E(NOE )=72.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=640.259 E(kin)=56.839 temperature=3.229 | | Etotal =626.470 grad(E)=0.641 E(BOND)=95.956 E(ANGL)=62.367 | | E(DIHE)=112.764 E(IMPR)=12.236 E(VDW )=115.201 E(ELEC)=376.703 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=11.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2620.037 E(kin)=8862.693 temperature=503.518 | | Etotal =-11482.730 grad(E)=34.732 E(BOND)=2733.084 E(ANGL)=2327.208 | | E(DIHE)=1855.169 E(IMPR)=198.508 E(VDW )=249.074 E(ELEC)=-18956.101 | | E(HARM)=0.000 E(CDIH)=31.789 E(NCS )=0.000 E(NOE )=78.540 | | 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)=-2574.370 E(kin)=8810.436 temperature=500.549 | | Etotal =-11384.806 grad(E)=34.542 E(BOND)=2676.130 E(ANGL)=2365.497 | | E(DIHE)=1855.632 E(IMPR)=192.534 E(VDW )=338.726 E(ELEC)=-18912.381 | | E(HARM)=0.000 E(CDIH)=19.162 E(NCS )=0.000 E(NOE )=79.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.055 E(kin)=60.984 temperature=3.465 | | Etotal =68.622 grad(E)=0.225 E(BOND)=41.276 E(ANGL)=30.470 | | E(DIHE)=9.436 E(IMPR)=5.399 E(VDW )=37.895 E(ELEC)=42.192 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2215.267 E(kin)=8811.749 temperature=500.624 | | Etotal =-11027.017 grad(E)=34.719 E(BOND)=2700.728 E(ANGL)=2403.592 | | E(DIHE)=1951.602 E(IMPR)=197.812 E(VDW )=497.661 E(ELEC)=-18872.089 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=72.556 | | 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 1500 steps ----------------------- | E(kin)+E(total)=633.058 E(kin)=56.982 temperature=3.237 | | Etotal =619.640 grad(E)=0.632 E(BOND)=94.754 E(ANGL)=61.976 | | E(DIHE)=112.305 E(IMPR)=12.110 E(VDW )=117.252 E(ELEC)=370.527 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=11.556 | | 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 705861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2550.235 E(kin)=8803.499 temperature=500.155 | | Etotal =-11353.734 grad(E)=34.576 E(BOND)=2680.371 E(ANGL)=2410.754 | | E(DIHE)=1856.316 E(IMPR)=194.848 E(VDW )=469.954 E(ELEC)=-19066.971 | | E(HARM)=0.000 E(CDIH)=23.166 E(NCS )=0.000 E(NOE )=77.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.483 E(kin)=8790.430 temperature=499.412 | | Etotal =-11412.913 grad(E)=34.562 E(BOND)=2667.481 E(ANGL)=2375.988 | | E(DIHE)=1859.211 E(IMPR)=190.650 E(VDW )=296.981 E(ELEC)=-18907.429 | | E(HARM)=0.000 E(CDIH)=21.401 E(NCS )=0.000 E(NOE )=82.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.232 E(kin)=56.945 temperature=3.235 | | Etotal =68.966 grad(E)=0.263 E(BOND)=60.423 E(ANGL)=48.148 | | E(DIHE)=5.043 E(IMPR)=6.947 E(VDW )=88.748 E(ELEC)=101.611 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.070 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2228.403 E(kin)=8811.062 temperature=500.585 | | Etotal =-11039.465 grad(E)=34.713 E(BOND)=2699.656 E(ANGL)=2402.702 | | E(DIHE)=1948.621 E(IMPR)=197.581 E(VDW )=491.187 E(ELEC)=-18873.229 | | E(HARM)=0.000 E(CDIH)=21.130 E(NCS )=0.000 E(NOE )=72.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=626.942 E(kin)=57.106 temperature=3.244 | | Etotal =613.490 grad(E)=0.625 E(BOND)=94.027 E(ANGL)=61.771 | | E(DIHE)=111.682 E(IMPR)=12.045 E(VDW )=121.720 E(ELEC)=365.012 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=11.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2611.992 E(kin)=8856.055 temperature=503.141 | | Etotal =-11468.047 grad(E)=34.388 E(BOND)=2620.814 E(ANGL)=2323.929 | | E(DIHE)=1877.292 E(IMPR)=203.300 E(VDW )=263.976 E(ELEC)=-18862.026 | | E(HARM)=0.000 E(CDIH)=20.970 E(NCS )=0.000 E(NOE )=83.699 | | 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)=-2563.986 E(kin)=8809.181 temperature=500.478 | | Etotal =-11373.168 grad(E)=34.610 E(BOND)=2685.613 E(ANGL)=2394.483 | | E(DIHE)=1874.813 E(IMPR)=202.593 E(VDW )=355.816 E(ELEC)=-18977.392 | | E(HARM)=0.000 E(CDIH)=20.183 E(NCS )=0.000 E(NOE )=70.724 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.773 E(kin)=47.188 temperature=2.681 | | Etotal =55.581 grad(E)=0.192 E(BOND)=45.353 E(ANGL)=41.738 | | E(DIHE)=12.322 E(IMPR)=5.701 E(VDW )=56.982 E(ELEC)=79.219 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=13.408 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2238.890 E(kin)=8811.003 temperature=500.581 | | Etotal =-11049.893 grad(E)=34.710 E(BOND)=2699.217 E(ANGL)=2402.445 | | E(DIHE)=1946.315 E(IMPR)=197.737 E(VDW )=486.957 E(ELEC)=-18876.484 | | E(HARM)=0.000 E(CDIH)=21.100 E(NCS )=0.000 E(NOE )=72.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=619.847 E(kin)=56.823 temperature=3.228 | | Etotal =606.693 grad(E)=0.616 E(BOND)=92.924 E(ANGL)=61.261 | | E(DIHE)=110.692 E(IMPR)=11.930 E(VDW )=122.511 E(ELEC)=359.993 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=11.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2631.599 E(kin)=8780.272 temperature=498.835 | | Etotal =-11411.871 grad(E)=34.762 E(BOND)=2659.789 E(ANGL)=2380.671 | | E(DIHE)=1868.508 E(IMPR)=203.488 E(VDW )=395.925 E(ELEC)=-19018.724 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=78.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.964 E(kin)=8803.192 temperature=500.138 | | Etotal =-11444.156 grad(E)=34.552 E(BOND)=2680.152 E(ANGL)=2358.009 | | E(DIHE)=1872.069 E(IMPR)=200.361 E(VDW )=288.781 E(ELEC)=-18944.295 | | E(HARM)=0.000 E(CDIH)=21.671 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.715 E(kin)=56.794 temperature=3.227 | | Etotal =58.001 grad(E)=0.366 E(BOND)=63.508 E(ANGL)=46.449 | | E(DIHE)=10.904 E(IMPR)=6.572 E(VDW )=80.651 E(ELEC)=100.111 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=5.913 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2251.074 E(kin)=8810.766 temperature=500.568 | | Etotal =-11061.840 grad(E)=34.705 E(BOND)=2698.639 E(ANGL)=2401.098 | | E(DIHE)=1944.065 E(IMPR)=197.817 E(VDW )=480.952 E(ELEC)=-18878.539 | | E(HARM)=0.000 E(CDIH)=21.118 E(NCS )=0.000 E(NOE )=73.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=614.268 E(kin)=56.838 temperature=3.229 | | Etotal =601.326 grad(E)=0.610 E(BOND)=92.229 E(ANGL)=61.340 | | E(DIHE)=109.759 E(IMPR)=11.812 E(VDW )=126.116 E(ELEC)=355.115 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=11.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2637.909 E(kin)=8857.451 temperature=503.220 | | Etotal =-11495.360 grad(E)=34.328 E(BOND)=2623.778 E(ANGL)=2315.577 | | E(DIHE)=1858.504 E(IMPR)=185.806 E(VDW )=399.905 E(ELEC)=-18987.342 | | E(HARM)=0.000 E(CDIH)=31.160 E(NCS )=0.000 E(NOE )=77.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.618 E(kin)=8801.471 temperature=500.040 | | Etotal =-11455.089 grad(E)=34.611 E(BOND)=2698.007 E(ANGL)=2356.745 | | E(DIHE)=1863.847 E(IMPR)=184.405 E(VDW )=436.527 E(ELEC)=-19087.849 | | E(HARM)=0.000 E(CDIH)=22.554 E(NCS )=0.000 E(NOE )=70.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.871 E(kin)=50.793 temperature=2.886 | | Etotal =54.984 grad(E)=0.295 E(BOND)=42.360 E(ANGL)=52.372 | | E(DIHE)=17.630 E(IMPR)=6.848 E(VDW )=28.935 E(ELEC)=53.997 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=10.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2262.914 E(kin)=8810.493 temperature=500.552 | | Etotal =-11073.407 grad(E)=34.703 E(BOND)=2698.621 E(ANGL)=2399.794 | | E(DIHE)=1941.706 E(IMPR)=197.422 E(VDW )=479.645 E(ELEC)=-18884.695 | | E(HARM)=0.000 E(CDIH)=21.160 E(NCS )=0.000 E(NOE )=72.941 | | 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 1700 steps ----------------------- | E(kin)+E(total)=608.992 E(kin)=56.691 temperature=3.221 | | Etotal =596.205 grad(E)=0.604 E(BOND)=91.153 E(ANGL)=61.553 | | E(DIHE)=109.021 E(IMPR)=11.914 E(VDW )=124.573 E(ELEC)=351.758 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=11.525 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2547.140 E(kin)=8971.158 temperature=509.680 | | Etotal =-11518.298 grad(E)=33.906 E(BOND)=2570.515 E(ANGL)=2297.784 | | E(DIHE)=1879.668 E(IMPR)=190.639 E(VDW )=326.676 E(ELEC)=-18861.817 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=61.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.813 E(kin)=8793.392 temperature=499.581 | | Etotal =-11366.205 grad(E)=34.697 E(BOND)=2698.919 E(ANGL)=2367.272 | | E(DIHE)=1872.190 E(IMPR)=190.064 E(VDW )=355.068 E(ELEC)=-18942.781 | | E(HARM)=0.000 E(CDIH)=24.437 E(NCS )=0.000 E(NOE )=68.624 | | 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)=48.244 E(kin)=66.330 temperature=3.768 | | Etotal =76.909 grad(E)=0.407 E(BOND)=51.137 E(ANGL)=46.987 | | E(DIHE)=10.499 E(IMPR)=5.564 E(VDW )=28.086 E(ELEC)=39.928 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2271.768 E(kin)=8810.004 temperature=500.525 | | Etotal =-11081.772 grad(E)=34.702 E(BOND)=2698.629 E(ANGL)=2398.865 | | E(DIHE)=1939.720 E(IMPR)=197.212 E(VDW )=476.086 E(ELEC)=-18886.355 | | E(HARM)=0.000 E(CDIH)=21.254 E(NCS )=0.000 E(NOE )=72.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=602.501 E(kin)=57.060 temperature=3.242 | | Etotal =589.791 grad(E)=0.599 E(BOND)=90.256 E(ANGL)=61.424 | | E(DIHE)=108.089 E(IMPR)=11.843 E(VDW )=124.613 E(ELEC)=346.897 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2637.694 E(kin)=8843.905 temperature=502.451 | | Etotal =-11481.599 grad(E)=34.310 E(BOND)=2670.495 E(ANGL)=2325.198 | | E(DIHE)=1833.832 E(IMPR)=181.862 E(VDW )=401.699 E(ELEC)=-18976.801 | | E(HARM)=0.000 E(CDIH)=28.403 E(NCS )=0.000 E(NOE )=53.711 | | 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)=-2594.618 E(kin)=8808.148 temperature=500.419 | | Etotal =-11402.767 grad(E)=34.653 E(BOND)=2699.415 E(ANGL)=2337.505 | | E(DIHE)=1852.309 E(IMPR)=178.614 E(VDW )=325.533 E(ELEC)=-18885.708 | | E(HARM)=0.000 E(CDIH)=24.123 E(NCS )=0.000 E(NOE )=65.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.529 E(kin)=53.784 temperature=3.056 | | Etotal =62.934 grad(E)=0.408 E(BOND)=35.926 E(ANGL)=37.666 | | E(DIHE)=14.970 E(IMPR)=8.306 E(VDW )=43.033 E(ELEC)=55.072 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=8.518 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2280.736 E(kin)=8809.953 temperature=500.522 | | Etotal =-11090.689 grad(E)=34.701 E(BOND)=2698.651 E(ANGL)=2397.160 | | E(DIHE)=1937.292 E(IMPR)=196.696 E(VDW )=471.904 E(ELEC)=-18886.337 | | E(HARM)=0.000 E(CDIH)=21.333 E(NCS )=0.000 E(NOE )=72.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=596.456 E(kin)=56.972 temperature=3.237 | | Etotal =584.023 grad(E)=0.595 E(BOND)=89.195 E(ANGL)=61.719 | | E(DIHE)=107.570 E(IMPR)=12.150 E(VDW )=125.541 E(ELEC)=342.169 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=11.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2684.077 E(kin)=8812.946 temperature=500.692 | | Etotal =-11497.024 grad(E)=34.517 E(BOND)=2716.774 E(ANGL)=2284.220 | | E(DIHE)=1871.704 E(IMPR)=172.338 E(VDW )=523.643 E(ELEC)=-19152.288 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=70.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.147 E(kin)=8807.386 temperature=500.376 | | Etotal =-11454.533 grad(E)=34.656 E(BOND)=2698.765 E(ANGL)=2332.857 | | E(DIHE)=1859.877 E(IMPR)=175.287 E(VDW )=386.260 E(ELEC)=-18996.703 | | E(HARM)=0.000 E(CDIH)=18.821 E(NCS )=0.000 E(NOE )=70.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.155 E(kin)=40.441 temperature=2.298 | | Etotal =48.522 grad(E)=0.232 E(BOND)=42.006 E(ANGL)=42.547 | | E(DIHE)=6.682 E(IMPR)=4.483 E(VDW )=48.094 E(ELEC)=66.752 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2290.639 E(kin)=8809.883 temperature=500.518 | | Etotal =-11100.522 grad(E)=34.700 E(BOND)=2698.654 E(ANGL)=2395.422 | | E(DIHE)=1935.199 E(IMPR)=196.117 E(VDW )=469.589 E(ELEC)=-18889.320 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=72.550 | | 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 1850 steps ----------------------- | E(kin)+E(total)=591.349 E(kin)=56.591 temperature=3.215 | | Etotal =579.146 grad(E)=0.588 E(BOND)=88.252 E(ANGL)=62.161 | | E(DIHE)=106.852 E(IMPR)=12.499 E(VDW )=124.860 E(ELEC)=338.165 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=11.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2641.947 E(kin)=8755.513 temperature=497.429 | | Etotal =-11397.460 grad(E)=34.824 E(BOND)=2704.874 E(ANGL)=2349.379 | | E(DIHE)=1851.631 E(IMPR)=199.142 E(VDW )=396.067 E(ELEC)=-18992.297 | | E(HARM)=0.000 E(CDIH)=22.787 E(NCS )=0.000 E(NOE )=70.957 | | 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)=-2642.836 E(kin)=8793.760 temperature=499.602 | | Etotal =-11436.596 grad(E)=34.728 E(BOND)=2714.512 E(ANGL)=2378.849 | | E(DIHE)=1861.113 E(IMPR)=182.883 E(VDW )=401.205 E(ELEC)=-19067.407 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=70.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.327 E(kin)=56.201 temperature=3.193 | | Etotal =58.005 grad(E)=0.200 E(BOND)=38.948 E(ANGL)=48.221 | | E(DIHE)=8.292 E(IMPR)=7.107 E(VDW )=76.430 E(ELEC)=71.634 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=8.318 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2299.907 E(kin)=8809.459 temperature=500.494 | | Etotal =-11109.366 grad(E)=34.701 E(BOND)=2699.071 E(ANGL)=2394.986 | | E(DIHE)=1933.250 E(IMPR)=195.769 E(VDW )=467.789 E(ELEC)=-18894.006 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=72.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=586.258 E(kin)=56.639 temperature=3.218 | | Etotal =574.078 grad(E)=0.581 E(BOND)=87.349 E(ANGL)=61.891 | | E(DIHE)=106.110 E(IMPR)=12.567 E(VDW )=124.311 E(ELEC)=335.103 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=11.323 | | 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 701362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2679.032 E(kin)=8817.038 temperature=500.924 | | Etotal =-11496.070 grad(E)=34.874 E(BOND)=2755.510 E(ANGL)=2294.685 | | E(DIHE)=1860.449 E(IMPR)=197.794 E(VDW )=381.227 E(ELEC)=-19086.614 | | E(HARM)=0.000 E(CDIH)=22.298 E(NCS )=0.000 E(NOE )=78.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2630.578 E(kin)=8808.093 temperature=500.416 | | Etotal =-11438.672 grad(E)=34.741 E(BOND)=2720.222 E(ANGL)=2342.956 | | E(DIHE)=1854.605 E(IMPR)=194.719 E(VDW )=353.704 E(ELEC)=-18991.463 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=66.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.414 E(kin)=50.157 temperature=2.850 | | Etotal =64.767 grad(E)=0.205 E(BOND)=38.221 E(ANGL)=37.223 | | E(DIHE)=4.701 E(IMPR)=8.518 E(VDW )=56.144 E(ELEC)=41.194 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=7.360 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2308.386 E(kin)=8809.424 temperature=500.492 | | Etotal =-11117.810 grad(E)=34.702 E(BOND)=2699.614 E(ANGL)=2393.652 | | E(DIHE)=1931.233 E(IMPR)=195.742 E(VDW )=464.864 E(ELEC)=-18896.505 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=72.337 | | 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 1950 steps ----------------------- | E(kin)+E(total)=581.088 E(kin)=56.483 temperature=3.209 | | Etotal =569.150 grad(E)=0.574 E(BOND)=86.503 E(ANGL)=61.931 | | E(DIHE)=105.478 E(IMPR)=12.481 E(VDW )=124.351 E(ELEC)=331.203 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=11.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2590.259 E(kin)=8807.335 temperature=500.373 | | Etotal =-11397.594 grad(E)=34.434 E(BOND)=2677.990 E(ANGL)=2386.233 | | E(DIHE)=1863.901 E(IMPR)=202.000 E(VDW )=397.376 E(ELEC)=-19018.664 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=75.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.556 E(kin)=8788.270 temperature=499.290 | | Etotal =-11432.826 grad(E)=34.694 E(BOND)=2709.199 E(ANGL)=2337.080 | | E(DIHE)=1873.592 E(IMPR)=203.238 E(VDW )=354.062 E(ELEC)=-18999.047 | | E(HARM)=0.000 E(CDIH)=23.827 E(NCS )=0.000 E(NOE )=65.223 | | 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)=56.409 E(kin)=56.098 temperature=3.187 | | Etotal =77.259 grad(E)=0.256 E(BOND)=56.081 E(ANGL)=36.974 | | E(DIHE)=9.096 E(IMPR)=5.164 E(VDW )=37.838 E(ELEC)=65.291 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=7.370 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2316.790 E(kin)=8808.895 temperature=500.461 | | Etotal =-11125.686 grad(E)=34.701 E(BOND)=2699.853 E(ANGL)=2392.238 | | E(DIHE)=1929.792 E(IMPR)=195.929 E(VDW )=462.094 E(ELEC)=-18899.069 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=72.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=576.243 E(kin)=56.570 temperature=3.214 | | Etotal =564.271 grad(E)=0.569 E(BOND)=85.887 E(ANGL)=62.062 | | E(DIHE)=104.550 E(IMPR)=12.406 E(VDW )=124.143 E(ELEC)=327.591 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=11.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.03177 -0.02004 -0.00359 ang. mom. [amu A/ps] :-195923.73424-312468.44455 116398.96792 kin. ener. [Kcal/mol] : 0.50245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 699711 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)=-1319.092 E(kin)=8739.383 temperature=496.512 | | Etotal =-10058.475 grad(E)=33.980 E(BOND)=2629.871 E(ANGL)=2450.069 | | E(DIHE)=3106.502 E(IMPR)=282.800 E(VDW )=397.376 E(ELEC)=-19018.664 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=75.462 | | 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 699816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1356.414 E(kin)=8724.940 temperature=495.692 | | Etotal =-10081.354 grad(E)=35.084 E(BOND)=2810.109 E(ANGL)=2396.122 | | E(DIHE)=2958.659 E(IMPR)=257.067 E(VDW )=374.017 E(ELEC)=-18989.916 | | E(HARM)=0.000 E(CDIH)=18.422 E(NCS )=0.000 E(NOE )=94.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1226.257 E(kin)=8807.700 temperature=500.394 | | Etotal =-10033.957 grad(E)=34.986 E(BOND)=2748.651 E(ANGL)=2460.311 | | E(DIHE)=2984.670 E(IMPR)=267.924 E(VDW )=308.443 E(ELEC)=-18907.575 | | E(HARM)=0.000 E(CDIH)=24.867 E(NCS )=0.000 E(NOE )=78.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.110 E(kin)=86.648 temperature=4.923 | | Etotal =114.773 grad(E)=0.407 E(BOND)=55.696 E(ANGL)=52.901 | | E(DIHE)=49.534 E(IMPR)=9.007 E(VDW )=55.364 E(ELEC)=75.823 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=8.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1297.873 E(kin)=8904.978 temperature=505.920 | | Etotal =-10202.852 grad(E)=34.625 E(BOND)=2729.770 E(ANGL)=2429.154 | | E(DIHE)=2939.451 E(IMPR)=231.306 E(VDW )=297.360 E(ELEC)=-18929.036 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=78.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.983 E(kin)=8796.994 temperature=499.785 | | Etotal =-10092.977 grad(E)=34.972 E(BOND)=2753.743 E(ANGL)=2437.932 | | E(DIHE)=2946.169 E(IMPR)=243.113 E(VDW )=312.253 E(ELEC)=-18881.856 | | E(HARM)=0.000 E(CDIH)=23.408 E(NCS )=0.000 E(NOE )=72.260 | | 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)=24.075 E(kin)=52.765 temperature=2.998 | | Etotal =52.812 grad(E)=0.234 E(BOND)=60.093 E(ANGL)=42.403 | | E(DIHE)=8.003 E(IMPR)=9.088 E(VDW )=54.495 E(ELEC)=55.312 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=7.685 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1261.120 E(kin)=8802.347 temperature=500.089 | | Etotal =-10063.467 grad(E)=34.979 E(BOND)=2751.197 E(ANGL)=2449.122 | | E(DIHE)=2965.419 E(IMPR)=255.519 E(VDW )=310.348 E(ELEC)=-18894.716 | | E(HARM)=0.000 E(CDIH)=24.138 E(NCS )=0.000 E(NOE )=75.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=65.772 E(kin)=71.935 temperature=4.087 | | Etotal =94.084 grad(E)=0.332 E(BOND)=57.992 E(ANGL)=49.229 | | E(DIHE)=40.366 E(IMPR)=15.354 E(VDW )=54.964 E(ELEC)=67.599 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1379.820 E(kin)=8784.385 temperature=499.069 | | Etotal =-10164.204 grad(E)=35.033 E(BOND)=2804.658 E(ANGL)=2485.425 | | E(DIHE)=2911.647 E(IMPR)=232.661 E(VDW )=256.222 E(ELEC)=-18966.740 | | E(HARM)=0.000 E(CDIH)=26.911 E(NCS )=0.000 E(NOE )=85.011 | | 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)=-1345.150 E(kin)=8809.449 temperature=500.493 | | Etotal =-10154.599 grad(E)=34.900 E(BOND)=2740.928 E(ANGL)=2455.289 | | E(DIHE)=2932.947 E(IMPR)=228.818 E(VDW )=293.073 E(ELEC)=-18903.989 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=76.705 | | 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)=15.697 E(kin)=36.983 temperature=2.101 | | Etotal =38.499 grad(E)=0.209 E(BOND)=54.304 E(ANGL)=29.468 | | E(DIHE)=10.841 E(IMPR)=6.215 E(VDW )=41.775 E(ELEC)=58.952 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=8.318 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1289.130 E(kin)=8804.714 temperature=500.224 | | Etotal =-10093.845 grad(E)=34.952 E(BOND)=2747.774 E(ANGL)=2451.177 | | E(DIHE)=2954.595 E(IMPR)=246.619 E(VDW )=304.590 E(ELEC)=-18897.807 | | E(HARM)=0.000 E(CDIH)=23.301 E(NCS )=0.000 E(NOE )=75.906 | | 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)=67.344 E(kin)=62.585 temperature=3.556 | | Etotal =90.779 grad(E)=0.299 E(BOND)=56.995 E(ANGL)=43.744 | | E(DIHE)=36.875 E(IMPR)=18.124 E(VDW )=51.595 E(ELEC)=64.992 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=8.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.814 E(kin)=8879.170 temperature=504.454 | | Etotal =-10422.984 grad(E)=34.506 E(BOND)=2743.838 E(ANGL)=2350.978 | | E(DIHE)=2933.554 E(IMPR)=228.993 E(VDW )=418.807 E(ELEC)=-19192.868 | | E(HARM)=0.000 E(CDIH)=24.727 E(NCS )=0.000 E(NOE )=68.988 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1470.916 E(kin)=8823.083 temperature=501.268 | | Etotal =-10294.000 grad(E)=34.829 E(BOND)=2730.960 E(ANGL)=2410.977 | | E(DIHE)=2928.030 E(IMPR)=230.769 E(VDW )=408.456 E(ELEC)=-19106.870 | | E(HARM)=0.000 E(CDIH)=23.170 E(NCS )=0.000 E(NOE )=80.508 | | 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)=39.829 E(kin)=39.808 temperature=2.262 | | Etotal =51.686 grad(E)=0.144 E(BOND)=41.488 E(ANGL)=39.963 | | E(DIHE)=16.658 E(IMPR)=4.463 E(VDW )=62.131 E(ELEC)=62.878 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=10.740 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1334.577 E(kin)=8809.307 temperature=500.485 | | Etotal =-10143.883 grad(E)=34.921 E(BOND)=2743.570 E(ANGL)=2441.127 | | E(DIHE)=2947.954 E(IMPR)=242.656 E(VDW )=330.556 E(ELEC)=-18950.073 | | E(HARM)=0.000 E(CDIH)=23.269 E(NCS )=0.000 E(NOE )=77.056 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.971 E(kin)=58.285 temperature=3.311 | | Etotal =119.834 grad(E)=0.274 E(BOND)=54.034 E(ANGL)=46.233 | | E(DIHE)=34.950 E(IMPR)=17.275 E(VDW )=70.600 E(ELEC)=111.138 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=9.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00982 0.06006 -0.01440 ang. mom. [amu A/ps] : -53419.14584 177307.88265-221888.75048 kin. ener. [Kcal/mol] : 1.37972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1854.553 E(kin)=8460.343 temperature=480.659 | | Etotal =-10314.896 grad(E)=34.056 E(BOND)=2698.240 E(ANGL)=2413.067 | | E(DIHE)=2933.554 E(IMPR)=320.591 E(VDW )=418.807 E(ELEC)=-19192.868 | | E(HARM)=0.000 E(CDIH)=24.727 E(NCS )=0.000 E(NOE )=68.988 | | 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 704491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2168.523 E(kin)=8368.004 temperature=475.413 | | Etotal =-10536.527 grad(E)=34.267 E(BOND)=2693.841 E(ANGL)=2310.396 | | E(DIHE)=2895.409 E(IMPR)=268.482 E(VDW )=286.619 E(ELEC)=-19082.482 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=71.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.468 E(kin)=8399.219 temperature=477.186 | | Etotal =-10496.687 grad(E)=34.487 E(BOND)=2687.345 E(ANGL)=2305.296 | | E(DIHE)=2919.229 E(IMPR)=274.533 E(VDW )=375.572 E(ELEC)=-19148.321 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=70.365 | | 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)=112.608 E(kin)=79.906 temperature=4.540 | | Etotal =106.869 grad(E)=0.445 E(BOND)=66.692 E(ANGL)=53.165 | | E(DIHE)=11.607 E(IMPR)=21.990 E(VDW )=56.013 E(ELEC)=59.298 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2329.676 E(kin)=8378.888 temperature=476.031 | | Etotal =-10708.564 grad(E)=34.067 E(BOND)=2657.735 E(ANGL)=2343.178 | | E(DIHE)=2917.943 E(IMPR)=275.663 E(VDW )=351.038 E(ELEC)=-19347.532 | | E(HARM)=0.000 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=77.403 | | 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)=-2242.124 E(kin)=8380.708 temperature=476.135 | | Etotal =-10622.831 grad(E)=34.317 E(BOND)=2677.071 E(ANGL)=2337.864 | | E(DIHE)=2912.164 E(IMPR)=269.227 E(VDW )=358.672 E(ELEC)=-19277.279 | | E(HARM)=0.000 E(CDIH)=18.243 E(NCS )=0.000 E(NOE )=81.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.979 E(kin)=52.467 temperature=2.981 | | Etotal =74.026 grad(E)=0.368 E(BOND)=48.391 E(ANGL)=35.211 | | E(DIHE)=13.891 E(IMPR)=3.191 E(VDW )=30.249 E(ELEC)=82.395 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2169.796 E(kin)=8389.963 temperature=476.661 | | Etotal =-10559.759 grad(E)=34.402 E(BOND)=2682.208 E(ANGL)=2321.580 | | E(DIHE)=2915.697 E(IMPR)=271.880 E(VDW )=367.122 E(ELEC)=-19212.800 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=75.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.228 E(kin)=68.224 temperature=3.876 | | Etotal =111.483 grad(E)=0.417 E(BOND)=58.490 E(ANGL)=47.941 | | E(DIHE)=13.279 E(IMPR)=15.934 E(VDW )=45.800 E(ELEC)=96.489 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=7.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2305.481 E(kin)=8332.117 temperature=473.374 | | Etotal =-10637.598 grad(E)=34.560 E(BOND)=2714.704 E(ANGL)=2321.323 | | E(DIHE)=2932.919 E(IMPR)=258.575 E(VDW )=438.930 E(ELEC)=-19385.766 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=61.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.615 E(kin)=8358.525 temperature=474.875 | | Etotal =-10642.140 grad(E)=34.234 E(BOND)=2670.753 E(ANGL)=2326.196 | | E(DIHE)=2917.871 E(IMPR)=261.909 E(VDW )=374.537 E(ELEC)=-19291.083 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=77.873 | | 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)=30.595 E(kin)=44.248 temperature=2.514 | | Etotal =50.014 grad(E)=0.225 E(BOND)=45.039 E(ANGL)=41.067 | | E(DIHE)=13.260 E(IMPR)=8.281 E(VDW )=28.724 E(ELEC)=49.567 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=11.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2207.736 E(kin)=8379.484 temperature=476.065 | | Etotal =-10587.219 grad(E)=34.346 E(BOND)=2678.390 E(ANGL)=2323.119 | | E(DIHE)=2916.421 E(IMPR)=268.556 E(VDW )=369.594 E(ELEC)=-19238.894 | | E(HARM)=0.000 E(CDIH)=19.114 E(NCS )=0.000 E(NOE )=76.481 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.342 E(kin)=63.050 temperature=3.582 | | Etotal =103.090 grad(E)=0.373 E(BOND)=54.645 E(ANGL)=45.816 | | E(DIHE)=13.312 E(IMPR)=14.636 E(VDW )=41.057 E(ELEC)=91.584 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=9.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2297.362 E(kin)=8328.225 temperature=473.153 | | Etotal =-10625.587 grad(E)=34.470 E(BOND)=2676.219 E(ANGL)=2347.806 | | E(DIHE)=2944.331 E(IMPR)=264.136 E(VDW )=346.718 E(ELEC)=-19271.826 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=47.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.297 E(kin)=8359.058 temperature=474.905 | | Etotal =-10689.355 grad(E)=34.204 E(BOND)=2661.877 E(ANGL)=2295.763 | | E(DIHE)=2937.002 E(IMPR)=259.086 E(VDW )=291.657 E(ELEC)=-19219.276 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=62.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.397 E(kin)=47.440 temperature=2.695 | | Etotal =49.606 grad(E)=0.221 E(BOND)=39.632 E(ANGL)=43.307 | | E(DIHE)=5.700 E(IMPR)=5.798 E(VDW )=86.666 E(ELEC)=97.097 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=7.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2238.376 E(kin)=8374.377 temperature=475.775 | | Etotal =-10612.753 grad(E)=34.311 E(BOND)=2674.262 E(ANGL)=2316.280 | | E(DIHE)=2921.567 E(IMPR)=266.189 E(VDW )=350.110 E(ELEC)=-19233.990 | | E(HARM)=0.000 E(CDIH)=19.818 E(NCS )=0.000 E(NOE )=73.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.277 E(kin)=60.186 temperature=3.419 | | Etotal =102.673 grad(E)=0.347 E(BOND)=51.801 E(ANGL)=46.728 | | E(DIHE)=14.847 E(IMPR)=13.634 E(VDW )=65.429 E(ELEC)=93.380 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.03847 -0.00577 -0.00228 ang. mom. [amu A/ps] : 46311.40289 374553.25642 137025.23227 kin. ener. [Kcal/mol] : 0.53585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2557.585 E(kin)=7944.009 temperature=451.325 | | Etotal =-10501.594 grad(E)=34.106 E(BOND)=2629.495 E(ANGL)=2412.868 | | E(DIHE)=2944.331 E(IMPR)=369.791 E(VDW )=346.718 E(ELEC)=-19271.826 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=47.854 | | 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 703422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3068.071 E(kin)=7949.841 temperature=451.656 | | Etotal =-11017.912 grad(E)=33.581 E(BOND)=2558.850 E(ANGL)=2215.272 | | E(DIHE)=2904.264 E(IMPR)=307.157 E(VDW )=359.210 E(ELEC)=-19458.925 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=75.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2875.937 E(kin)=7983.902 temperature=453.591 | | Etotal =-10859.839 grad(E)=33.891 E(BOND)=2598.557 E(ANGL)=2253.118 | | E(DIHE)=2925.966 E(IMPR)=307.065 E(VDW )=361.005 E(ELEC)=-19389.296 | | E(HARM)=0.000 E(CDIH)=18.797 E(NCS )=0.000 E(NOE )=64.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.377 E(kin)=57.925 temperature=3.291 | | Etotal =165.964 grad(E)=0.249 E(BOND)=41.628 E(ANGL)=45.454 | | E(DIHE)=20.834 E(IMPR)=20.470 E(VDW )=73.940 E(ELEC)=141.001 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3269.230 E(kin)=7962.933 temperature=452.400 | | Etotal =-11232.163 grad(E)=33.454 E(BOND)=2585.320 E(ANGL)=2170.990 | | E(DIHE)=2923.542 E(IMPR)=284.574 E(VDW )=290.981 E(ELEC)=-19568.947 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=69.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3117.867 E(kin)=7945.803 temperature=451.426 | | Etotal =-11063.670 grad(E)=33.665 E(BOND)=2573.635 E(ANGL)=2219.448 | | E(DIHE)=2918.766 E(IMPR)=287.722 E(VDW )=387.760 E(ELEC)=-19543.899 | | E(HARM)=0.000 E(CDIH)=20.562 E(NCS )=0.000 E(NOE )=72.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.646 E(kin)=48.775 temperature=2.771 | | Etotal =96.012 grad(E)=0.285 E(BOND)=40.891 E(ANGL)=35.733 | | E(DIHE)=11.657 E(IMPR)=15.931 E(VDW )=44.790 E(ELEC)=48.493 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2996.902 E(kin)=7964.852 temperature=452.509 | | Etotal =-10961.754 grad(E)=33.778 E(BOND)=2586.096 E(ANGL)=2236.283 | | E(DIHE)=2922.366 E(IMPR)=297.393 E(VDW )=374.383 E(ELEC)=-19466.597 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=68.641 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.986 E(kin)=56.833 temperature=3.229 | | Etotal =169.611 grad(E)=0.290 E(BOND)=43.102 E(ANGL)=44.214 | | E(DIHE)=17.261 E(IMPR)=20.735 E(VDW )=62.575 E(ELEC)=130.736 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=7.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3218.007 E(kin)=8003.462 temperature=454.702 | | Etotal =-11221.469 grad(E)=32.998 E(BOND)=2455.293 E(ANGL)=2156.489 | | E(DIHE)=2902.930 E(IMPR)=297.007 E(VDW )=447.747 E(ELEC)=-19585.247 | | E(HARM)=0.000 E(CDIH)=21.563 E(NCS )=0.000 E(NOE )=82.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3312.568 E(kin)=7913.941 temperature=449.616 | | Etotal =-11226.509 grad(E)=33.481 E(BOND)=2548.612 E(ANGL)=2180.001 | | E(DIHE)=2888.686 E(IMPR)=300.092 E(VDW )=379.462 E(ELEC)=-19620.815 | | E(HARM)=0.000 E(CDIH)=18.222 E(NCS )=0.000 E(NOE )=79.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.359 E(kin)=59.629 temperature=3.388 | | Etotal =74.408 grad(E)=0.339 E(BOND)=47.478 E(ANGL)=32.881 | | E(DIHE)=12.629 E(IMPR)=7.860 E(VDW )=65.992 E(ELEC)=39.885 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=4.426 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3102.124 E(kin)=7947.882 temperature=451.545 | | Etotal =-11050.006 grad(E)=33.679 E(BOND)=2573.601 E(ANGL)=2217.523 | | E(DIHE)=2911.140 E(IMPR)=298.293 E(VDW )=376.076 E(ELEC)=-19518.003 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=72.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.546 E(kin)=62.566 temperature=3.555 | | Etotal =191.313 grad(E)=0.338 E(BOND)=47.981 E(ANGL)=48.658 | | E(DIHE)=22.447 E(IMPR)=17.574 E(VDW )=63.779 E(ELEC)=131.187 | | E(HARM)=0.000 E(CDIH)=5.548 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 708922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3369.259 E(kin)=7861.144 temperature=446.617 | | Etotal =-11230.403 grad(E)=33.783 E(BOND)=2570.468 E(ANGL)=2190.057 | | E(DIHE)=2892.199 E(IMPR)=278.914 E(VDW )=490.353 E(ELEC)=-19725.927 | | E(HARM)=0.000 E(CDIH)=17.429 E(NCS )=0.000 E(NOE )=56.104 | | 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)=-3317.727 E(kin)=7939.045 temperature=451.043 | | Etotal =-11256.772 grad(E)=33.466 E(BOND)=2557.336 E(ANGL)=2177.937 | | E(DIHE)=2894.969 E(IMPR)=286.941 E(VDW )=460.973 E(ELEC)=-19723.210 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=69.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.925 E(kin)=48.749 temperature=2.770 | | Etotal =76.864 grad(E)=0.343 E(BOND)=35.819 E(ANGL)=28.909 | | E(DIHE)=4.323 E(IMPR)=9.212 E(VDW )=18.700 E(ELEC)=61.839 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3156.025 E(kin)=7945.673 temperature=451.419 | | Etotal =-11101.697 grad(E)=33.626 E(BOND)=2569.535 E(ANGL)=2207.626 | | E(DIHE)=2907.097 E(IMPR)=295.455 E(VDW )=397.300 E(ELEC)=-19569.305 | | E(HARM)=0.000 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=71.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.168 E(kin)=59.537 temperature=3.383 | | Etotal =192.207 grad(E)=0.352 E(BOND)=45.793 E(ANGL)=47.733 | | E(DIHE)=20.775 E(IMPR)=16.644 E(VDW )=67.005 E(ELEC)=147.510 | | E(HARM)=0.000 E(CDIH)=5.229 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.01168 0.06240 0.01686 ang. mom. [amu A/ps] : 154309.23753 394125.18810-132343.93540 kin. ener. [Kcal/mol] : 1.52230 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3595.966 E(kin)=7509.318 temperature=426.628 | | Etotal =-11105.284 grad(E)=33.423 E(BOND)=2522.269 E(ANGL)=2251.808 | | E(DIHE)=2892.199 E(IMPR)=390.480 E(VDW )=490.353 E(ELEC)=-19725.927 | | E(HARM)=0.000 E(CDIH)=17.429 E(NCS )=0.000 E(NOE )=56.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4110.683 E(kin)=7538.287 temperature=428.274 | | Etotal =-11648.970 grad(E)=32.508 E(BOND)=2409.391 E(ANGL)=2062.190 | | E(DIHE)=2879.491 E(IMPR)=336.003 E(VDW )=397.328 E(ELEC)=-19840.515 | | E(HARM)=0.000 E(CDIH)=26.385 E(NCS )=0.000 E(NOE )=80.757 | | 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)=-3907.724 E(kin)=7544.019 temperature=428.600 | | Etotal =-11451.743 grad(E)=32.787 E(BOND)=2496.106 E(ANGL)=2096.308 | | E(DIHE)=2894.694 E(IMPR)=333.159 E(VDW )=406.073 E(ELEC)=-19769.879 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=75.642 | | 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)=154.704 E(kin)=46.722 temperature=2.654 | | Etotal =136.933 grad(E)=0.216 E(BOND)=54.442 E(ANGL)=51.500 | | E(DIHE)=8.744 E(IMPR)=20.913 E(VDW )=23.934 E(ELEC)=50.874 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=9.663 | | 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 712272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4164.648 E(kin)=7453.242 temperature=423.442 | | Etotal =-11617.890 grad(E)=32.734 E(BOND)=2493.086 E(ANGL)=2098.836 | | E(DIHE)=2913.748 E(IMPR)=303.378 E(VDW )=359.472 E(ELEC)=-19875.243 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=76.252 | | 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)=-4131.130 E(kin)=7485.839 temperature=425.294 | | Etotal =-11616.970 grad(E)=32.542 E(BOND)=2461.491 E(ANGL)=2093.969 | | E(DIHE)=2896.990 E(IMPR)=320.413 E(VDW )=392.271 E(ELEC)=-19873.070 | | E(HARM)=0.000 E(CDIH)=15.425 E(NCS )=0.000 E(NOE )=75.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.775 E(kin)=35.346 temperature=2.008 | | Etotal =41.593 grad(E)=0.211 E(BOND)=44.923 E(ANGL)=29.189 | | E(DIHE)=9.359 E(IMPR)=11.114 E(VDW )=35.795 E(ELEC)=35.748 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4019.427 E(kin)=7514.929 temperature=426.947 | | Etotal =-11534.356 grad(E)=32.664 E(BOND)=2478.799 E(ANGL)=2095.139 | | E(DIHE)=2895.842 E(IMPR)=326.786 E(VDW )=399.172 E(ELEC)=-19821.475 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=75.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.103 E(kin)=50.620 temperature=2.876 | | Etotal =130.634 grad(E)=0.246 E(BOND)=52.826 E(ANGL)=41.875 | | E(DIHE)=9.129 E(IMPR)=17.918 E(VDW )=31.220 E(ELEC)=67.787 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=8.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4287.490 E(kin)=7417.577 temperature=421.416 | | Etotal =-11705.067 grad(E)=32.772 E(BOND)=2494.276 E(ANGL)=2086.891 | | E(DIHE)=2916.131 E(IMPR)=299.948 E(VDW )=411.629 E(ELEC)=-20015.659 | | E(HARM)=0.000 E(CDIH)=22.254 E(NCS )=0.000 E(NOE )=79.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4233.506 E(kin)=7495.262 temperature=425.830 | | Etotal =-11728.769 grad(E)=32.429 E(BOND)=2450.659 E(ANGL)=2088.086 | | E(DIHE)=2920.418 E(IMPR)=302.486 E(VDW )=380.762 E(ELEC)=-19959.928 | | E(HARM)=0.000 E(CDIH)=18.339 E(NCS )=0.000 E(NOE )=70.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.864 E(kin)=34.348 temperature=1.951 | | Etotal =58.318 grad(E)=0.165 E(BOND)=37.447 E(ANGL)=25.905 | | E(DIHE)=9.005 E(IMPR)=11.056 E(VDW )=16.706 E(ELEC)=40.545 | | E(HARM)=0.000 E(CDIH)=3.055 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)=-4090.787 E(kin)=7508.374 temperature=426.575 | | Etotal =-11599.160 grad(E)=32.586 E(BOND)=2469.419 E(ANGL)=2092.788 | | E(DIHE)=2904.034 E(IMPR)=318.686 E(VDW )=393.035 E(ELEC)=-19867.626 | | E(HARM)=0.000 E(CDIH)=16.639 E(NCS )=0.000 E(NOE )=73.865 | | 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)=166.043 E(kin)=46.770 temperature=2.657 | | Etotal =144.602 grad(E)=0.249 E(BOND)=50.037 E(ANGL)=37.467 | | E(DIHE)=14.724 E(IMPR)=19.647 E(VDW )=28.603 E(ELEC)=88.720 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=7.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4444.520 E(kin)=7397.663 temperature=420.285 | | Etotal =-11842.183 grad(E)=32.551 E(BOND)=2463.181 E(ANGL)=2049.016 | | E(DIHE)=2922.350 E(IMPR)=333.002 E(VDW )=590.705 E(ELEC)=-20293.080 | | E(HARM)=0.000 E(CDIH)=27.499 E(NCS )=0.000 E(NOE )=65.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4356.524 E(kin)=7499.497 temperature=426.070 | | Etotal =-11856.021 grad(E)=32.315 E(BOND)=2452.128 E(ANGL)=2050.201 | | E(DIHE)=2906.490 E(IMPR)=308.863 E(VDW )=472.686 E(ELEC)=-20133.731 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=68.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.157 E(kin)=35.927 temperature=2.041 | | Etotal =53.762 grad(E)=0.194 E(BOND)=30.485 E(ANGL)=37.549 | | E(DIHE)=8.426 E(IMPR)=15.544 E(VDW )=44.346 E(ELEC)=74.341 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=8.385 | | 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)=-4157.221 E(kin)=7506.155 temperature=426.449 | | Etotal =-11663.376 grad(E)=32.518 E(BOND)=2465.096 E(ANGL)=2082.141 | | E(DIHE)=2904.648 E(IMPR)=316.230 E(VDW )=412.948 E(ELEC)=-19934.152 | | E(HARM)=0.000 E(CDIH)=17.149 E(NCS )=0.000 E(NOE )=72.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.371 E(kin)=44.475 temperature=2.527 | | Etotal =169.634 grad(E)=0.264 E(BOND)=46.542 E(ANGL)=41.777 | | E(DIHE)=13.471 E(IMPR)=19.183 E(VDW )=47.904 E(ELEC)=143.395 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=8.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.03466 -0.05169 -0.02884 ang. mom. [amu A/ps] :-223354.59656 -70769.13668 181168.59001 kin. ener. [Kcal/mol] : 1.66005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4700.121 E(kin)=6998.371 temperature=397.600 | | Etotal =-11698.492 grad(E)=32.318 E(BOND)=2420.023 E(ANGL)=2102.663 | | E(DIHE)=2922.350 E(IMPR)=466.202 E(VDW )=590.705 E(ELEC)=-20293.080 | | E(HARM)=0.000 E(CDIH)=27.499 E(NCS )=0.000 E(NOE )=65.145 | | 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 715554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5189.103 E(kin)=7003.239 temperature=397.876 | | Etotal =-12192.342 grad(E)=31.705 E(BOND)=2375.312 E(ANGL)=1973.098 | | E(DIHE)=2903.981 E(IMPR)=339.871 E(VDW )=400.372 E(ELEC)=-20284.809 | | E(HARM)=0.000 E(CDIH)=24.453 E(NCS )=0.000 E(NOE )=75.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4988.265 E(kin)=7100.498 temperature=403.402 | | Etotal =-12088.763 grad(E)=31.739 E(BOND)=2386.110 E(ANGL)=1991.232 | | E(DIHE)=2916.086 E(IMPR)=364.108 E(VDW )=445.051 E(ELEC)=-20276.068 | | E(HARM)=0.000 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=66.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.119 E(kin)=54.932 temperature=3.121 | | Etotal =146.779 grad(E)=0.252 E(BOND)=44.421 E(ANGL)=33.397 | | E(DIHE)=12.937 E(IMPR)=30.709 E(VDW )=45.549 E(ELEC)=53.326 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5214.151 E(kin)=7071.784 temperature=401.771 | | Etotal =-12285.935 grad(E)=31.567 E(BOND)=2401.071 E(ANGL)=1906.143 | | E(DIHE)=2892.674 E(IMPR)=335.318 E(VDW )=547.829 E(ELEC)=-20462.920 | | E(HARM)=0.000 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=76.564 | | 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)=-5222.603 E(kin)=7044.936 temperature=400.245 | | Etotal =-12267.539 grad(E)=31.521 E(BOND)=2361.935 E(ANGL)=1941.255 | | E(DIHE)=2907.982 E(IMPR)=330.810 E(VDW )=522.020 E(ELEC)=-20418.783 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=70.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.854 E(kin)=38.055 temperature=2.162 | | Etotal =40.002 grad(E)=0.162 E(BOND)=45.061 E(ANGL)=39.802 | | E(DIHE)=7.390 E(IMPR)=13.279 E(VDW )=50.438 E(ELEC)=75.905 | | E(HARM)=0.000 E(CDIH)=5.518 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5105.434 E(kin)=7072.717 temperature=401.824 | | Etotal =-12178.151 grad(E)=31.630 E(BOND)=2374.023 E(ANGL)=1966.243 | | E(DIHE)=2912.034 E(IMPR)=347.459 E(VDW )=483.535 E(ELEC)=-20347.426 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=68.536 | | 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)=164.295 E(kin)=54.814 temperature=3.114 | | Etotal =139.865 grad(E)=0.238 E(BOND)=46.346 E(ANGL)=44.432 | | E(DIHE)=11.287 E(IMPR)=28.929 E(VDW )=61.566 E(ELEC)=96.925 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5357.519 E(kin)=7098.266 temperature=403.275 | | Etotal =-12455.786 grad(E)=31.197 E(BOND)=2312.038 E(ANGL)=1928.844 | | E(DIHE)=2916.770 E(IMPR)=331.108 E(VDW )=605.084 E(ELEC)=-20644.459 | | E(HARM)=0.000 E(CDIH)=16.173 E(NCS )=0.000 E(NOE )=78.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5299.996 E(kin)=7058.516 temperature=401.017 | | Etotal =-12358.512 grad(E)=31.466 E(BOND)=2354.437 E(ANGL)=1908.104 | | E(DIHE)=2902.661 E(IMPR)=335.490 E(VDW )=573.998 E(ELEC)=-20521.935 | | E(HARM)=0.000 E(CDIH)=15.046 E(NCS )=0.000 E(NOE )=73.687 | | 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)=25.379 E(kin)=40.056 temperature=2.276 | | Etotal =40.112 grad(E)=0.167 E(BOND)=42.509 E(ANGL)=22.865 | | E(DIHE)=7.014 E(IMPR)=8.621 E(VDW )=19.483 E(ELEC)=66.629 | | E(HARM)=0.000 E(CDIH)=2.715 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5170.288 E(kin)=7067.983 temperature=401.555 | | Etotal =-12238.271 grad(E)=31.575 E(BOND)=2367.494 E(ANGL)=1946.864 | | E(DIHE)=2908.910 E(IMPR)=343.469 E(VDW )=513.690 E(ELEC)=-20405.595 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=70.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.162 E(kin)=50.820 temperature=2.887 | | Etotal =144.246 grad(E)=0.230 E(BOND)=46.039 E(ANGL)=47.345 | | E(DIHE)=10.993 E(IMPR)=24.790 E(VDW )=66.873 E(ELEC)=120.458 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5416.801 E(kin)=7029.334 temperature=399.359 | | Etotal =-12446.135 grad(E)=31.671 E(BOND)=2372.560 E(ANGL)=1970.290 | | E(DIHE)=2927.863 E(IMPR)=325.079 E(VDW )=631.256 E(ELEC)=-20732.139 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5403.684 E(kin)=7047.849 temperature=400.411 | | Etotal =-12451.533 grad(E)=31.322 E(BOND)=2339.765 E(ANGL)=1929.076 | | E(DIHE)=2908.530 E(IMPR)=320.154 E(VDW )=594.309 E(ELEC)=-20629.542 | | E(HARM)=0.000 E(CDIH)=18.037 E(NCS )=0.000 E(NOE )=68.138 | | 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)=37.208 E(kin)=42.684 temperature=2.425 | | Etotal =53.486 grad(E)=0.260 E(BOND)=31.241 E(ANGL)=27.178 | | E(DIHE)=10.056 E(IMPR)=7.805 E(VDW )=41.280 E(ELEC)=67.220 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=10.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5228.637 E(kin)=7062.949 temperature=401.269 | | Etotal =-12291.587 grad(E)=31.512 E(BOND)=2360.562 E(ANGL)=1942.417 | | E(DIHE)=2908.815 E(IMPR)=337.640 E(VDW )=533.844 E(ELEC)=-20461.582 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=69.724 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.718 E(kin)=49.684 temperature=2.823 | | Etotal =157.632 grad(E)=0.262 E(BOND)=44.473 E(ANGL)=43.877 | | E(DIHE)=10.768 E(IMPR)=24.043 E(VDW )=70.701 E(ELEC)=146.341 | | E(HARM)=0.000 E(CDIH)=4.314 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.02183 0.00673 0.00068 ang. mom. [amu A/ps] : -5505.79506 103261.75429 166654.53019 kin. ener. [Kcal/mol] : 0.18424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5628.276 E(kin)=6675.196 temperature=379.239 | | Etotal =-12303.472 grad(E)=31.492 E(BOND)=2331.976 E(ANGL)=2023.505 | | E(DIHE)=2927.863 E(IMPR)=455.111 E(VDW )=631.256 E(ELEC)=-20732.139 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6255.870 E(kin)=6653.111 temperature=377.984 | | Etotal =-12908.981 grad(E)=30.150 E(BOND)=2210.933 E(ANGL)=1861.385 | | E(DIHE)=2902.501 E(IMPR)=335.884 E(VDW )=512.299 E(ELEC)=-20836.430 | | E(HARM)=0.000 E(CDIH)=21.525 E(NCS )=0.000 E(NOE )=82.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6006.283 E(kin)=6676.176 temperature=379.295 | | Etotal =-12682.459 grad(E)=30.720 E(BOND)=2252.950 E(ANGL)=1907.312 | | E(DIHE)=2918.309 E(IMPR)=353.184 E(VDW )=518.031 E(ELEC)=-20720.127 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=68.919 | | 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)=191.671 E(kin)=45.250 temperature=2.571 | | Etotal =169.876 grad(E)=0.299 E(BOND)=36.549 E(ANGL)=41.270 | | E(DIHE)=11.639 E(IMPR)=34.246 E(VDW )=34.215 E(ELEC)=65.236 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6366.961 E(kin)=6627.362 temperature=376.522 | | Etotal =-12994.324 grad(E)=30.129 E(BOND)=2245.684 E(ANGL)=1850.871 | | E(DIHE)=2902.609 E(IMPR)=341.898 E(VDW )=612.488 E(ELEC)=-21037.449 | | E(HARM)=0.000 E(CDIH)=22.628 E(NCS )=0.000 E(NOE )=66.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6300.754 E(kin)=6613.859 temperature=375.754 | | Etotal =-12914.612 grad(E)=30.329 E(BOND)=2218.695 E(ANGL)=1869.506 | | E(DIHE)=2895.103 E(IMPR)=340.434 E(VDW )=578.041 E(ELEC)=-20907.011 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=74.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.475 E(kin)=29.653 temperature=1.685 | | Etotal =42.761 grad(E)=0.139 E(BOND)=35.193 E(ANGL)=22.294 | | E(DIHE)=7.774 E(IMPR)=11.560 E(VDW )=40.491 E(ELEC)=73.752 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6153.519 E(kin)=6645.017 temperature=377.525 | | Etotal =-12798.536 grad(E)=30.524 E(BOND)=2235.822 E(ANGL)=1888.409 | | E(DIHE)=2906.706 E(IMPR)=346.809 E(VDW )=548.036 E(ELEC)=-20813.569 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=71.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.992 E(kin)=49.339 temperature=2.803 | | Etotal =169.756 grad(E)=0.304 E(BOND)=39.756 E(ANGL)=38.176 | | E(DIHE)=15.251 E(IMPR)=26.341 E(VDW )=48.015 E(ELEC)=116.529 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=8.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6379.148 E(kin)=6636.839 temperature=377.060 | | Etotal =-13015.987 grad(E)=30.088 E(BOND)=2169.712 E(ANGL)=1826.508 | | E(DIHE)=2885.961 E(IMPR)=343.240 E(VDW )=576.161 E(ELEC)=-20894.288 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=61.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6362.503 E(kin)=6601.907 temperature=375.075 | | Etotal =-12964.410 grad(E)=30.265 E(BOND)=2216.446 E(ANGL)=1846.384 | | E(DIHE)=2904.132 E(IMPR)=348.053 E(VDW )=610.407 E(ELEC)=-20972.468 | | E(HARM)=0.000 E(CDIH)=16.110 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 50 steps ----------------------- | E(kin)+E(total)=21.652 E(kin)=34.530 temperature=1.962 | | Etotal =38.515 grad(E)=0.153 E(BOND)=37.582 E(ANGL)=28.709 | | E(DIHE)=11.112 E(IMPR)=16.945 E(VDW )=29.105 E(ELEC)=47.159 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=2.734 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6223.180 E(kin)=6630.647 temperature=376.708 | | Etotal =-12853.827 grad(E)=30.438 E(BOND)=2229.364 E(ANGL)=1874.401 | | E(DIHE)=2905.848 E(IMPR)=347.224 E(VDW )=568.827 E(ELEC)=-20866.535 | | E(HARM)=0.000 E(CDIH)=17.114 E(NCS )=0.000 E(NOE )=69.931 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.816 E(kin)=49.329 temperature=2.803 | | Etotal =160.686 grad(E)=0.290 E(BOND)=40.099 E(ANGL)=40.482 | | E(DIHE)=14.060 E(IMPR)=23.635 E(VDW )=51.805 E(ELEC)=124.116 | | E(HARM)=0.000 E(CDIH)=4.609 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 | ------------------------------------------------------------------------------- NBONDS: found 723749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6376.672 E(kin)=6659.761 temperature=378.362 | | Etotal =-13036.433 grad(E)=30.375 E(BOND)=2172.022 E(ANGL)=1882.886 | | E(DIHE)=2894.917 E(IMPR)=351.818 E(VDW )=582.901 E(ELEC)=-21004.486 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=67.434 | | 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)=-6364.188 E(kin)=6602.365 temperature=375.101 | | Etotal =-12966.552 grad(E)=30.240 E(BOND)=2201.850 E(ANGL)=1856.645 | | E(DIHE)=2901.414 E(IMPR)=336.360 E(VDW )=575.288 E(ELEC)=-20922.714 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=67.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.222 E(kin)=40.935 temperature=2.326 | | Etotal =48.597 grad(E)=0.183 E(BOND)=37.022 E(ANGL)=25.387 | | E(DIHE)=8.883 E(IMPR)=11.709 E(VDW )=48.655 E(ELEC)=55.769 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6258.432 E(kin)=6623.577 temperature=376.307 | | Etotal =-12882.009 grad(E)=30.389 E(BOND)=2222.485 E(ANGL)=1869.962 | | E(DIHE)=2904.740 E(IMPR)=344.508 E(VDW )=570.442 E(ELEC)=-20880.580 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=69.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.628 E(kin)=48.927 temperature=2.780 | | Etotal =149.459 grad(E)=0.281 E(BOND)=41.116 E(ANGL)=38.070 | | E(DIHE)=13.103 E(IMPR)=21.803 E(VDW )=51.113 E(ELEC)=113.679 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=7.817 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.01482 0.04377 0.05316 ang. mom. [amu A/ps] : 165889.29347-132927.75701 423035.85052 kin. ener. [Kcal/mol] : 1.75086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6753.809 E(kin)=6123.104 temperature=347.873 | | Etotal =-12876.912 grad(E)=30.317 E(BOND)=2138.376 E(ANGL)=1935.325 | | E(DIHE)=2894.917 E(IMPR)=492.545 E(VDW )=582.901 E(ELEC)=-21004.486 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=67.434 | | 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 726555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7196.299 E(kin)=6105.274 temperature=346.860 | | Etotal =-13301.574 grad(E)=29.723 E(BOND)=2157.976 E(ANGL)=1736.837 | | E(DIHE)=2904.123 E(IMPR)=320.879 E(VDW )=591.922 E(ELEC)=-21100.299 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=70.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7051.472 E(kin)=6214.230 temperature=353.050 | | Etotal =-13265.702 grad(E)=29.443 E(BOND)=2139.630 E(ANGL)=1731.943 | | E(DIHE)=2906.682 E(IMPR)=356.781 E(VDW )=575.814 E(ELEC)=-21064.384 | | E(HARM)=0.000 E(CDIH)=17.579 E(NCS )=0.000 E(NOE )=70.252 | | 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)=150.701 E(kin)=62.443 temperature=3.548 | | Etotal =131.469 grad(E)=0.443 E(BOND)=37.767 E(ANGL)=57.911 | | E(DIHE)=6.055 E(IMPR)=40.879 E(VDW )=30.212 E(ELEC)=30.498 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=3.515 | | 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 726400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7416.345 E(kin)=6133.952 temperature=348.489 | | Etotal =-13550.297 grad(E)=29.080 E(BOND)=2165.051 E(ANGL)=1664.598 | | E(DIHE)=2908.439 E(IMPR)=334.268 E(VDW )=643.701 E(ELEC)=-21353.459 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=69.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7298.286 E(kin)=6187.940 temperature=351.557 | | Etotal =-13486.226 grad(E)=29.153 E(BOND)=2112.317 E(ANGL)=1685.518 | | E(DIHE)=2925.042 E(IMPR)=341.463 E(VDW )=615.518 E(ELEC)=-21246.094 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=60.559 | | 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)=71.087 E(kin)=39.877 temperature=2.266 | | Etotal =82.319 grad(E)=0.322 E(BOND)=36.795 E(ANGL)=33.458 | | E(DIHE)=11.045 E(IMPR)=12.939 E(VDW )=23.612 E(ELEC)=53.316 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7174.879 E(kin)=6201.085 temperature=352.303 | | Etotal =-13375.964 grad(E)=29.298 E(BOND)=2125.974 E(ANGL)=1708.731 | | E(DIHE)=2915.862 E(IMPR)=349.122 E(VDW )=595.666 E(ELEC)=-21155.239 | | E(HARM)=0.000 E(CDIH)=18.515 E(NCS )=0.000 E(NOE )=65.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.621 E(kin)=54.013 temperature=3.069 | | Etotal =155.525 grad(E)=0.414 E(BOND)=39.706 E(ANGL)=52.682 | | E(DIHE)=12.790 E(IMPR)=31.272 E(VDW )=33.604 E(ELEC)=100.702 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7425.323 E(kin)=6220.662 temperature=353.416 | | Etotal =-13645.986 grad(E)=28.841 E(BOND)=2089.622 E(ANGL)=1679.230 | | E(DIHE)=2940.769 E(IMPR)=309.393 E(VDW )=841.017 E(ELEC)=-21577.282 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=62.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7402.448 E(kin)=6163.329 temperature=350.158 | | Etotal =-13565.777 grad(E)=29.012 E(BOND)=2113.689 E(ANGL)=1678.782 | | E(DIHE)=2910.709 E(IMPR)=320.787 E(VDW )=772.374 E(ELEC)=-21449.858 | | E(HARM)=0.000 E(CDIH)=15.584 E(NCS )=0.000 E(NOE )=72.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.743 E(kin)=41.149 temperature=2.338 | | Etotal =41.782 grad(E)=0.204 E(BOND)=34.139 E(ANGL)=23.897 | | E(DIHE)=11.215 E(IMPR)=9.049 E(VDW )=65.176 E(ELEC)=93.570 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7250.735 E(kin)=6188.500 temperature=351.588 | | Etotal =-13439.235 grad(E)=29.203 E(BOND)=2121.879 E(ANGL)=1698.748 | | E(DIHE)=2914.144 E(IMPR)=339.677 E(VDW )=654.568 E(ELEC)=-21253.445 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=67.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.983 E(kin)=53.162 temperature=3.020 | | Etotal =157.206 grad(E)=0.382 E(BOND)=38.381 E(ANGL)=47.328 | | E(DIHE)=12.526 E(IMPR)=29.286 E(VDW )=95.435 E(ELEC)=170.200 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=6.577 | | 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 730428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7541.448 E(kin)=6200.320 temperature=352.260 | | Etotal =-13741.768 grad(E)=29.017 E(BOND)=2171.310 E(ANGL)=1631.252 | | E(DIHE)=2902.399 E(IMPR)=311.818 E(VDW )=755.837 E(ELEC)=-21587.472 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=60.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7486.112 E(kin)=6175.491 temperature=350.849 | | Etotal =-13661.603 grad(E)=28.882 E(BOND)=2102.925 E(ANGL)=1675.121 | | E(DIHE)=2921.757 E(IMPR)=317.877 E(VDW )=803.208 E(ELEC)=-21555.888 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=58.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.880 E(kin)=43.455 temperature=2.469 | | Etotal =48.130 grad(E)=0.157 E(BOND)=32.903 E(ANGL)=28.218 | | E(DIHE)=11.170 E(IMPR)=13.388 E(VDW )=24.035 E(ELEC)=19.960 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7309.579 E(kin)=6185.248 temperature=351.404 | | Etotal =-13494.827 grad(E)=29.123 E(BOND)=2117.140 E(ANGL)=1692.841 | | E(DIHE)=2916.047 E(IMPR)=334.227 E(VDW )=691.728 E(ELEC)=-21329.056 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=65.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.702 E(kin)=51.219 temperature=2.910 | | Etotal =168.481 grad(E)=0.367 E(BOND)=37.984 E(ANGL)=44.539 | | E(DIHE)=12.638 E(IMPR)=27.878 E(VDW )=105.441 E(ELEC)=197.425 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.02178 0.00045 0.00968 ang. mom. [amu A/ps] :-156255.16481 -34867.46538 142796.53024 kin. ener. [Kcal/mol] : 0.20043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7913.184 E(kin)=5692.164 temperature=323.390 | | Etotal =-13605.348 grad(E)=29.020 E(BOND)=2138.144 E(ANGL)=1676.112 | | E(DIHE)=2902.399 E(IMPR)=436.545 E(VDW )=755.837 E(ELEC)=-21587.472 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=60.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8324.195 E(kin)=5813.529 temperature=330.285 | | Etotal =-14137.724 grad(E)=27.695 E(BOND)=1982.537 E(ANGL)=1591.542 | | E(DIHE)=2945.055 E(IMPR)=306.804 E(VDW )=672.169 E(ELEC)=-21713.680 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=63.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8147.049 E(kin)=5773.077 temperature=327.987 | | Etotal =-13920.127 grad(E)=28.206 E(BOND)=2042.608 E(ANGL)=1597.824 | | E(DIHE)=2920.530 E(IMPR)=332.287 E(VDW )=738.478 E(ELEC)=-21632.714 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=62.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.293 E(kin)=45.597 temperature=2.591 | | Etotal =115.460 grad(E)=0.433 E(BOND)=54.044 E(ANGL)=38.093 | | E(DIHE)=12.777 E(IMPR)=27.909 E(VDW )=39.575 E(ELEC)=52.149 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8471.254 E(kin)=5707.885 temperature=324.283 | | Etotal =-14179.140 grad(E)=27.440 E(BOND)=1990.788 E(ANGL)=1582.212 | | E(DIHE)=2908.114 E(IMPR)=322.730 E(VDW )=744.256 E(ELEC)=-21821.579 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=77.392 | | 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)=-8427.213 E(kin)=5735.084 temperature=325.828 | | Etotal =-14162.298 grad(E)=27.881 E(BOND)=2026.713 E(ANGL)=1577.380 | | E(DIHE)=2916.294 E(IMPR)=313.347 E(VDW )=732.285 E(ELEC)=-21813.750 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=70.926 | | 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)=56.433 E(kin)=45.718 temperature=2.597 | | Etotal =67.195 grad(E)=0.410 E(BOND)=49.556 E(ANGL)=36.166 | | E(DIHE)=7.240 E(IMPR)=11.096 E(VDW )=29.067 E(ELEC)=67.726 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8287.131 E(kin)=5754.081 temperature=326.908 | | Etotal =-14041.212 grad(E)=28.043 E(BOND)=2034.661 E(ANGL)=1587.602 | | E(DIHE)=2918.412 E(IMPR)=322.817 E(VDW )=735.381 E(ELEC)=-21723.232 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=66.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.613 E(kin)=49.452 temperature=2.810 | | Etotal =153.573 grad(E)=0.452 E(BOND)=52.454 E(ANGL)=38.523 | | E(DIHE)=10.598 E(IMPR)=23.253 E(VDW )=34.859 E(ELEC)=108.842 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=7.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8544.809 E(kin)=5806.959 temperature=329.912 | | Etotal =-14351.768 grad(E)=27.275 E(BOND)=1930.076 E(ANGL)=1586.154 | | E(DIHE)=2903.766 E(IMPR)=310.241 E(VDW )=761.084 E(ELEC)=-21915.180 | | E(HARM)=0.000 E(CDIH)=17.086 E(NCS )=0.000 E(NOE )=55.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8464.892 E(kin)=5732.025 temperature=325.655 | | Etotal =-14196.916 grad(E)=27.846 E(BOND)=2009.612 E(ANGL)=1580.416 | | E(DIHE)=2907.245 E(IMPR)=313.945 E(VDW )=756.455 E(ELEC)=-21840.423 | | E(HARM)=0.000 E(CDIH)=14.913 E(NCS )=0.000 E(NOE )=60.920 | | 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)=42.935 E(kin)=41.264 temperature=2.344 | | Etotal =65.526 grad(E)=0.256 E(BOND)=54.487 E(ANGL)=29.331 | | E(DIHE)=6.070 E(IMPR)=11.492 E(VDW )=22.745 E(ELEC)=69.257 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.503 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8346.385 E(kin)=5746.729 temperature=326.490 | | Etotal =-14093.114 grad(E)=27.978 E(BOND)=2026.311 E(ANGL)=1585.207 | | E(DIHE)=2914.689 E(IMPR)=319.860 E(VDW )=742.406 E(ELEC)=-21762.296 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=64.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.376 E(kin)=48.021 temperature=2.728 | | Etotal =150.140 grad(E)=0.408 E(BOND)=54.436 E(ANGL)=35.883 | | E(DIHE)=10.718 E(IMPR)=20.542 E(VDW )=32.882 E(ELEC)=112.020 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8571.126 E(kin)=5733.529 temperature=325.740 | | Etotal =-14304.654 grad(E)=27.785 E(BOND)=1975.555 E(ANGL)=1552.546 | | E(DIHE)=2907.264 E(IMPR)=323.207 E(VDW )=851.154 E(ELEC)=-21986.270 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=60.497 | | 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)=-8532.496 E(kin)=5723.267 temperature=325.157 | | Etotal =-14255.763 grad(E)=27.762 E(BOND)=2008.542 E(ANGL)=1585.202 | | E(DIHE)=2902.009 E(IMPR)=319.388 E(VDW )=797.381 E(ELEC)=-21948.961 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=66.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.929 E(kin)=35.066 temperature=1.992 | | Etotal =40.588 grad(E)=0.173 E(BOND)=45.373 E(ANGL)=34.222 | | E(DIHE)=6.564 E(IMPR)=11.324 E(VDW )=31.210 E(ELEC)=61.754 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=4.672 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8392.913 E(kin)=5740.863 temperature=326.157 | | Etotal =-14133.776 grad(E)=27.924 E(BOND)=2021.869 E(ANGL)=1585.206 | | E(DIHE)=2911.519 E(IMPR)=319.742 E(VDW )=756.149 E(ELEC)=-21808.962 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=65.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.447 E(kin)=46.261 temperature=2.628 | | Etotal =149.260 grad(E)=0.376 E(BOND)=52.881 E(ANGL)=35.475 | | E(DIHE)=11.273 E(IMPR)=18.670 E(VDW )=40.263 E(ELEC)=129.992 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=7.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.01467 -0.02510 -0.00006 ang. mom. [amu A/ps] : -2911.83372-124122.92631 30792.38887 kin. ener. [Kcal/mol] : 0.29825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8904.109 E(kin)=5260.069 temperature=298.841 | | Etotal =-14164.178 grad(E)=27.889 E(BOND)=1942.947 E(ANGL)=1599.342 | | E(DIHE)=2907.264 E(IMPR)=449.497 E(VDW )=851.154 E(ELEC)=-21986.270 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=60.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9431.553 E(kin)=5337.006 temperature=303.212 | | Etotal =-14768.560 grad(E)=26.986 E(BOND)=1918.773 E(ANGL)=1444.551 | | E(DIHE)=2914.398 E(IMPR)=297.093 E(VDW )=849.939 E(ELEC)=-22278.924 | | E(HARM)=0.000 E(CDIH)=17.763 E(NCS )=0.000 E(NOE )=67.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9247.182 E(kin)=5346.691 temperature=303.763 | | Etotal =-14593.873 grad(E)=27.256 E(BOND)=1957.285 E(ANGL)=1513.252 | | E(DIHE)=2906.351 E(IMPR)=310.832 E(VDW )=810.814 E(ELEC)=-22173.983 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=66.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.716 E(kin)=51.560 temperature=2.929 | | Etotal =139.917 grad(E)=0.279 E(BOND)=41.456 E(ANGL)=40.694 | | E(DIHE)=4.945 E(IMPR)=30.717 E(VDW )=31.925 E(ELEC)=85.176 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9536.393 E(kin)=5280.830 temperature=300.021 | | Etotal =-14817.223 grad(E)=26.688 E(BOND)=1934.159 E(ANGL)=1485.021 | | E(DIHE)=2923.002 E(IMPR)=278.537 E(VDW )=964.889 E(ELEC)=-22495.001 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=76.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.263 E(kin)=5291.232 temperature=300.612 | | Etotal =-14799.496 grad(E)=26.904 E(BOND)=1932.305 E(ANGL)=1485.252 | | E(DIHE)=2924.261 E(IMPR)=292.075 E(VDW )=912.122 E(ELEC)=-22425.397 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=64.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.612 E(kin)=25.974 temperature=1.476 | | Etotal =26.872 grad(E)=0.143 E(BOND)=36.031 E(ANGL)=23.186 | | E(DIHE)=8.409 E(IMPR)=15.022 E(VDW )=34.925 E(ELEC)=46.343 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9377.723 E(kin)=5318.962 temperature=302.187 | | Etotal =-14696.684 grad(E)=27.080 E(BOND)=1944.795 E(ANGL)=1499.252 | | E(DIHE)=2915.306 E(IMPR)=301.454 E(VDW )=861.468 E(ELEC)=-22299.690 | | E(HARM)=0.000 E(CDIH)=15.227 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 100 steps ----------------------- | E(kin)+E(total)=178.243 E(kin)=49.350 temperature=2.804 | | Etotal =143.943 grad(E)=0.283 E(BOND)=40.798 E(ANGL)=35.956 | | E(DIHE)=11.304 E(IMPR)=25.934 E(VDW )=60.707 E(ELEC)=143.191 | | E(HARM)=0.000 E(CDIH)=2.865 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 | ------------------------------------------------------------------------------- NBONDS: found 743875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9642.922 E(kin)=5320.254 temperature=302.261 | | Etotal =-14963.176 grad(E)=26.540 E(BOND)=1865.758 E(ANGL)=1459.431 | | E(DIHE)=2940.045 E(IMPR)=268.650 E(VDW )=915.952 E(ELEC)=-22506.581 | | E(HARM)=0.000 E(CDIH)=21.180 E(NCS )=0.000 E(NOE )=72.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9580.526 E(kin)=5294.557 temperature=300.801 | | Etotal =-14875.083 grad(E)=26.812 E(BOND)=1926.115 E(ANGL)=1473.399 | | E(DIHE)=2924.459 E(IMPR)=281.464 E(VDW )=927.894 E(ELEC)=-22496.647 | | E(HARM)=0.000 E(CDIH)=20.015 E(NCS )=0.000 E(NOE )=68.218 | | 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)=37.114 E(kin)=28.319 temperature=1.609 | | Etotal =48.040 grad(E)=0.251 E(BOND)=32.612 E(ANGL)=30.253 | | E(DIHE)=12.358 E(IMPR)=9.567 E(VDW )=42.458 E(ELEC)=35.892 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=4.458 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9445.324 E(kin)=5310.827 temperature=301.725 | | Etotal =-14756.151 grad(E)=26.991 E(BOND)=1938.569 E(ANGL)=1490.634 | | E(DIHE)=2918.357 E(IMPR)=294.790 E(VDW )=883.610 E(ELEC)=-22365.342 | | E(HARM)=0.000 E(CDIH)=16.823 E(NCS )=0.000 E(NOE )=66.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.440 E(kin)=44.981 temperature=2.556 | | Etotal =147.156 grad(E)=0.301 E(BOND)=39.264 E(ANGL)=36.270 | | E(DIHE)=12.438 E(IMPR)=23.826 E(VDW )=63.548 E(ELEC)=150.728 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9661.275 E(kin)=5323.249 temperature=302.431 | | Etotal =-14984.524 grad(E)=26.642 E(BOND)=1870.144 E(ANGL)=1526.009 | | E(DIHE)=2916.409 E(IMPR)=282.809 E(VDW )=902.660 E(ELEC)=-22554.632 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=56.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9663.644 E(kin)=5283.637 temperature=300.180 | | Etotal =-14947.281 grad(E)=26.677 E(BOND)=1910.833 E(ANGL)=1469.114 | | E(DIHE)=2919.690 E(IMPR)=282.289 E(VDW )=925.001 E(ELEC)=-22535.632 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=64.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.869 E(kin)=32.102 temperature=1.824 | | Etotal =33.628 grad(E)=0.183 E(BOND)=34.455 E(ANGL)=26.063 | | E(DIHE)=12.044 E(IMPR)=7.545 E(VDW )=25.992 E(ELEC)=36.653 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=4.467 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9499.904 E(kin)=5304.029 temperature=301.339 | | Etotal =-14803.933 grad(E)=26.912 E(BOND)=1931.635 E(ANGL)=1485.254 | | E(DIHE)=2918.690 E(IMPR)=291.665 E(VDW )=893.958 E(ELEC)=-22407.915 | | E(HARM)=0.000 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=65.916 | | 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)=179.144 E(kin)=43.746 temperature=2.485 | | Etotal =152.883 grad(E)=0.308 E(BOND)=39.966 E(ANGL)=35.260 | | E(DIHE)=12.354 E(IMPR)=21.663 E(VDW )=59.320 E(ELEC)=151.037 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=5.811 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00025 0.01746 0.01308 ang. mom. [amu A/ps] : 9742.09881 59979.31322 78697.90149 kin. ener. [Kcal/mol] : 0.16791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10103.763 E(kin)=4770.625 temperature=271.034 | | Etotal =-14874.387 grad(E)=26.875 E(BOND)=1841.498 E(ANGL)=1574.260 | | E(DIHE)=2916.409 E(IMPR)=373.340 E(VDW )=902.660 E(ELEC)=-22554.632 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=56.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10591.573 E(kin)=4846.226 temperature=275.330 | | Etotal =-15437.799 grad(E)=25.670 E(BOND)=1801.141 E(ANGL)=1376.309 | | E(DIHE)=2934.921 E(IMPR)=277.154 E(VDW )=947.431 E(ELEC)=-22860.506 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=68.300 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10380.437 E(kin)=4901.106 temperature=278.448 | | Etotal =-15281.544 grad(E)=25.936 E(BOND)=1819.481 E(ANGL)=1396.448 | | E(DIHE)=2921.001 E(IMPR)=291.235 E(VDW )=877.070 E(ELEC)=-22665.589 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=63.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.359 E(kin)=45.627 temperature=2.592 | | Etotal =147.831 grad(E)=0.357 E(BOND)=40.151 E(ANGL)=44.622 | | E(DIHE)=9.195 E(IMPR)=22.096 E(VDW )=38.049 E(ELEC)=114.965 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=2.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10671.653 E(kin)=4858.183 temperature=276.009 | | Etotal =-15529.836 grad(E)=25.260 E(BOND)=1755.206 E(ANGL)=1342.778 | | E(DIHE)=2935.371 E(IMPR)=283.308 E(VDW )=989.101 E(ELEC)=-22914.367 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=62.782 | | 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)=-10634.350 E(kin)=4849.917 temperature=275.539 | | Etotal =-15484.267 grad(E)=25.602 E(BOND)=1801.989 E(ANGL)=1363.686 | | E(DIHE)=2933.076 E(IMPR)=278.718 E(VDW )=960.825 E(ELEC)=-22901.657 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=63.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.332 E(kin)=26.450 temperature=1.503 | | Etotal =34.442 grad(E)=0.237 E(BOND)=33.281 E(ANGL)=21.840 | | E(DIHE)=7.560 E(IMPR)=11.116 E(VDW )=17.993 E(ELEC)=36.482 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10507.394 E(kin)=4875.512 temperature=276.993 | | Etotal =-15382.905 grad(E)=25.769 E(BOND)=1810.735 E(ANGL)=1380.067 | | E(DIHE)=2927.038 E(IMPR)=284.977 E(VDW )=918.947 E(ELEC)=-22783.623 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=63.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.085 E(kin)=45.231 temperature=2.570 | | Etotal =147.629 grad(E)=0.346 E(BOND)=37.899 E(ANGL)=38.761 | | E(DIHE)=10.358 E(IMPR)=18.576 E(VDW )=51.376 E(ELEC)=145.622 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=2.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10642.472 E(kin)=4827.167 temperature=274.247 | | Etotal =-15469.638 grad(E)=25.698 E(BOND)=1770.677 E(ANGL)=1374.969 | | E(DIHE)=2899.840 E(IMPR)=268.912 E(VDW )=997.052 E(ELEC)=-22877.795 | | E(HARM)=0.000 E(CDIH)=17.435 E(NCS )=0.000 E(NOE )=79.272 | | 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)=-10666.512 E(kin)=4836.656 temperature=274.786 | | Etotal =-15503.168 grad(E)=25.520 E(BOND)=1795.704 E(ANGL)=1365.545 | | E(DIHE)=2926.553 E(IMPR)=270.311 E(VDW )=982.706 E(ELEC)=-22924.326 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=66.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.722 E(kin)=20.154 temperature=1.145 | | Etotal =22.408 grad(E)=0.149 E(BOND)=34.418 E(ANGL)=22.651 | | E(DIHE)=12.155 E(IMPR)=16.537 E(VDW )=29.158 E(ELEC)=38.820 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=6.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10560.433 E(kin)=4862.560 temperature=276.258 | | Etotal =-15422.993 grad(E)=25.686 E(BOND)=1805.725 E(ANGL)=1375.226 | | E(DIHE)=2926.877 E(IMPR)=280.088 E(VDW )=940.200 E(ELEC)=-22830.524 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=64.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.884 E(kin)=42.834 temperature=2.434 | | Etotal =133.832 grad(E)=0.318 E(BOND)=37.452 E(ANGL)=34.921 | | E(DIHE)=10.992 E(IMPR)=19.209 E(VDW )=54.281 E(ELEC)=137.982 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=4.717 | | 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 748988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10700.543 E(kin)=4857.562 temperature=275.974 | | Etotal =-15558.106 grad(E)=25.687 E(BOND)=1764.637 E(ANGL)=1399.010 | | E(DIHE)=2915.890 E(IMPR)=276.881 E(VDW )=968.344 E(ELEC)=-22962.557 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=66.053 | | 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)=-10678.012 E(kin)=4849.026 temperature=275.489 | | Etotal =-15527.038 grad(E)=25.504 E(BOND)=1794.189 E(ANGL)=1387.494 | | E(DIHE)=2906.215 E(IMPR)=270.037 E(VDW )=953.685 E(ELEC)=-22924.850 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=71.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.904 E(kin)=23.449 temperature=1.332 | | Etotal =27.343 grad(E)=0.115 E(BOND)=31.198 E(ANGL)=25.179 | | E(DIHE)=9.529 E(IMPR)=9.107 E(VDW )=33.477 E(ELEC)=61.584 | | E(HARM)=0.000 E(CDIH)=3.625 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 200 steps ----------------------------- | E(kin)+E(total)=-10589.828 E(kin)=4859.176 temperature=276.065 | | Etotal =-15449.004 grad(E)=25.641 E(BOND)=1802.841 E(ANGL)=1378.293 | | E(DIHE)=2921.711 E(IMPR)=277.575 E(VDW )=943.572 E(ELEC)=-22854.106 | | E(HARM)=0.000 E(CDIH)=14.820 E(NCS )=0.000 E(NOE )=66.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.242 E(kin)=39.343 temperature=2.235 | | Etotal =125.099 grad(E)=0.292 E(BOND)=36.335 E(ANGL)=33.186 | | E(DIHE)=13.905 E(IMPR)=17.788 E(VDW )=50.240 E(ELEC)=129.983 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=5.785 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00845 0.00252 0.01525 ang. mom. [amu A/ps] : 33268.49012 118431.50454-187845.86273 kin. ener. [Kcal/mol] : 0.10947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11032.848 E(kin)=4416.126 temperature=250.894 | | Etotal =-15448.974 grad(E)=26.039 E(BOND)=1735.939 E(ANGL)=1444.006 | | E(DIHE)=2915.890 E(IMPR)=369.714 E(VDW )=968.344 E(ELEC)=-22962.557 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=66.053 | | 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 750819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11623.358 E(kin)=4431.016 temperature=251.740 | | Etotal =-16054.373 grad(E)=24.770 E(BOND)=1667.278 E(ANGL)=1283.425 | | E(DIHE)=2884.183 E(IMPR)=260.821 E(VDW )=939.125 E(ELEC)=-23172.966 | | E(HARM)=0.000 E(CDIH)=15.743 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11382.564 E(kin)=4472.776 temperature=254.113 | | Etotal =-15855.340 grad(E)=25.195 E(BOND)=1747.497 E(ANGL)=1309.460 | | E(DIHE)=2904.198 E(IMPR)=279.106 E(VDW )=909.335 E(ELEC)=-23085.601 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=67.290 | | 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)=187.264 E(kin)=35.779 temperature=2.033 | | Etotal =166.112 grad(E)=0.311 E(BOND)=47.092 E(ANGL)=48.244 | | E(DIHE)=10.573 E(IMPR)=21.433 E(VDW )=28.039 E(ELEC)=67.863 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11742.109 E(kin)=4412.244 temperature=250.674 | | Etotal =-16154.353 grad(E)=24.727 E(BOND)=1680.339 E(ANGL)=1277.069 | | E(DIHE)=2900.810 E(IMPR)=246.533 E(VDW )=1067.615 E(ELEC)=-23421.254 | | E(HARM)=0.000 E(CDIH)=19.068 E(NCS )=0.000 E(NOE )=75.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11670.059 E(kin)=4414.706 temperature=250.814 | | Etotal =-16084.765 grad(E)=24.803 E(BOND)=1722.236 E(ANGL)=1261.738 | | E(DIHE)=2898.938 E(IMPR)=261.122 E(VDW )=1053.654 E(ELEC)=-23367.431 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=70.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.839 E(kin)=22.698 temperature=1.290 | | Etotal =44.305 grad(E)=0.145 E(BOND)=36.430 E(ANGL)=22.584 | | E(DIHE)=9.076 E(IMPR)=9.172 E(VDW )=41.761 E(ELEC)=70.666 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=5.589 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11526.311 E(kin)=4443.741 temperature=252.463 | | Etotal =-15970.052 grad(E)=24.999 E(BOND)=1734.867 E(ANGL)=1285.599 | | E(DIHE)=2901.568 E(IMPR)=270.114 E(VDW )=981.494 E(ELEC)=-23226.516 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=68.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.815 E(kin)=41.721 temperature=2.370 | | Etotal =167.144 grad(E)=0.312 E(BOND)=43.954 E(ANGL)=44.588 | | E(DIHE)=10.198 E(IMPR)=18.778 E(VDW )=80.449 E(ELEC)=157.024 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=4.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11828.772 E(kin)=4383.300 temperature=249.029 | | Etotal =-16212.072 grad(E)=24.702 E(BOND)=1652.024 E(ANGL)=1295.124 | | E(DIHE)=2924.770 E(IMPR)=248.092 E(VDW )=1148.732 E(ELEC)=-23559.158 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=64.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11784.649 E(kin)=4410.686 temperature=250.585 | | Etotal =-16195.335 grad(E)=24.597 E(BOND)=1712.826 E(ANGL)=1239.721 | | E(DIHE)=2915.889 E(IMPR)=255.305 E(VDW )=1124.274 E(ELEC)=-23525.940 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=66.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.839 E(kin)=24.972 temperature=1.419 | | Etotal =31.697 grad(E)=0.202 E(BOND)=33.706 E(ANGL)=23.791 | | E(DIHE)=7.681 E(IMPR)=11.366 E(VDW )=26.541 E(ELEC)=46.548 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=4.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11612.424 E(kin)=4432.723 temperature=251.837 | | Etotal =-16045.147 grad(E)=24.865 E(BOND)=1727.520 E(ANGL)=1270.307 | | E(DIHE)=2906.342 E(IMPR)=265.177 E(VDW )=1029.088 E(ELEC)=-23326.324 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=67.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.956 E(kin)=40.139 temperature=2.280 | | Etotal =173.890 grad(E)=0.338 E(BOND)=42.126 E(ANGL)=44.517 | | E(DIHE)=11.600 E(IMPR)=18.079 E(VDW )=95.288 E(ELEC)=192.570 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=4.830 | | 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 752070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11797.375 E(kin)=4334.285 temperature=246.245 | | Etotal =-16131.660 grad(E)=24.932 E(BOND)=1657.578 E(ANGL)=1314.977 | | E(DIHE)=2904.084 E(IMPR)=266.913 E(VDW )=1039.456 E(ELEC)=-23401.414 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=61.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11826.663 E(kin)=4395.957 temperature=249.748 | | Etotal =-16222.620 grad(E)=24.519 E(BOND)=1701.891 E(ANGL)=1243.216 | | E(DIHE)=2916.847 E(IMPR)=254.473 E(VDW )=1098.797 E(ELEC)=-23518.647 | | E(HARM)=0.000 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=65.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.800 E(kin)=22.148 temperature=1.258 | | Etotal =26.376 grad(E)=0.212 E(BOND)=34.516 E(ANGL)=28.045 | | E(DIHE)=8.633 E(IMPR)=9.088 E(VDW )=28.251 E(ELEC)=44.354 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11665.984 E(kin)=4423.531 temperature=251.315 | | Etotal =-16089.515 grad(E)=24.778 E(BOND)=1721.113 E(ANGL)=1263.534 | | E(DIHE)=2908.968 E(IMPR)=262.501 E(VDW )=1046.515 E(ELEC)=-23374.405 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=67.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.017 E(kin)=39.805 temperature=2.261 | | Etotal =169.582 grad(E)=0.346 E(BOND)=41.856 E(ANGL)=42.668 | | E(DIHE)=11.843 E(IMPR)=16.949 E(VDW )=88.997 E(ELEC)=187.722 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.01446 0.00850 -0.00727 ang. mom. [amu A/ps] :-127937.89540-113930.02070 -31932.42381 kin. ener. [Kcal/mol] : 0.11786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11984.403 E(kin)=4041.734 temperature=229.624 | | Etotal =-16026.137 grad(E)=25.499 E(BOND)=1633.395 E(ANGL)=1357.063 | | E(DIHE)=2904.084 E(IMPR)=354.533 E(VDW )=1039.456 E(ELEC)=-23401.414 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=61.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12663.835 E(kin)=3949.040 temperature=224.358 | | Etotal =-16612.875 grad(E)=24.417 E(BOND)=1578.913 E(ANGL)=1201.126 | | E(DIHE)=2921.678 E(IMPR)=242.371 E(VDW )=1099.845 E(ELEC)=-23739.783 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=67.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12421.464 E(kin)=4042.068 temperature=229.643 | | Etotal =-16463.532 grad(E)=24.343 E(BOND)=1628.705 E(ANGL)=1204.691 | | E(DIHE)=2916.869 E(IMPR)=264.826 E(VDW )=1050.497 E(ELEC)=-23612.383 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=67.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.540 E(kin)=51.211 temperature=2.909 | | Etotal =161.635 grad(E)=0.402 E(BOND)=40.949 E(ANGL)=45.750 | | E(DIHE)=5.000 E(IMPR)=20.263 E(VDW )=20.249 E(ELEC)=88.336 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12771.460 E(kin)=3955.384 temperature=224.718 | | Etotal =-16726.843 grad(E)=23.941 E(BOND)=1590.375 E(ANGL)=1149.878 | | E(DIHE)=2899.272 E(IMPR)=239.893 E(VDW )=1166.989 E(ELEC)=-23859.721 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=74.164 | | 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)=-12720.882 E(kin)=3972.948 temperature=225.716 | | Etotal =-16693.830 grad(E)=23.868 E(BOND)=1614.646 E(ANGL)=1170.914 | | E(DIHE)=2912.558 E(IMPR)=240.841 E(VDW )=1124.514 E(ELEC)=-23839.483 | | E(HARM)=0.000 E(CDIH)=12.699 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 50 steps ----------------------- | E(kin)+E(total)=39.318 E(kin)=29.407 temperature=1.671 | | Etotal =48.485 grad(E)=0.264 E(BOND)=37.930 E(ANGL)=26.301 | | E(DIHE)=7.374 E(IMPR)=7.261 E(VDW )=24.165 E(ELEC)=48.180 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12571.173 E(kin)=4007.508 temperature=227.679 | | Etotal =-16578.681 grad(E)=24.106 E(BOND)=1621.676 E(ANGL)=1187.803 | | E(DIHE)=2914.713 E(IMPR)=252.833 E(VDW )=1087.505 E(ELEC)=-23725.933 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=68.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.591 E(kin)=54.204 temperature=3.079 | | Etotal =165.824 grad(E)=0.414 E(BOND)=40.090 E(ANGL)=40.959 | | E(DIHE)=6.658 E(IMPR)=19.377 E(VDW )=43.205 E(ELEC)=134.000 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12879.580 E(kin)=3957.224 temperature=224.823 | | Etotal =-16836.804 grad(E)=23.546 E(BOND)=1589.482 E(ANGL)=1155.348 | | E(DIHE)=2892.148 E(IMPR)=226.332 E(VDW )=1178.389 E(ELEC)=-23952.368 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=56.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12841.328 E(kin)=3972.866 temperature=225.711 | | Etotal =-16814.194 grad(E)=23.730 E(BOND)=1605.577 E(ANGL)=1158.341 | | E(DIHE)=2895.967 E(IMPR)=239.562 E(VDW )=1214.417 E(ELEC)=-24008.676 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=66.800 | | 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)=35.922 E(kin)=34.834 temperature=1.979 | | Etotal =43.188 grad(E)=0.261 E(BOND)=37.654 E(ANGL)=19.942 | | E(DIHE)=4.828 E(IMPR)=8.248 E(VDW )=39.686 E(ELEC)=57.658 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=3.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12661.225 E(kin)=3995.961 temperature=227.023 | | Etotal =-16657.185 grad(E)=23.980 E(BOND)=1616.309 E(ANGL)=1177.982 | | E(DIHE)=2908.465 E(IMPR)=248.410 E(VDW )=1129.809 E(ELEC)=-23820.181 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=67.856 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.021 E(kin)=51.282 temperature=2.913 | | Etotal =176.860 grad(E)=0.411 E(BOND)=40.021 E(ANGL)=37.998 | | E(DIHE)=10.743 E(IMPR)=17.667 E(VDW )=73.135 E(ELEC)=175.624 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12916.223 E(kin)=3985.276 temperature=226.416 | | Etotal =-16901.498 grad(E)=23.628 E(BOND)=1584.522 E(ANGL)=1144.888 | | E(DIHE)=2903.943 E(IMPR)=247.732 E(VDW )=1203.813 E(ELEC)=-24066.947 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=64.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12879.228 E(kin)=3966.140 temperature=225.329 | | Etotal =-16845.368 grad(E)=23.683 E(BOND)=1598.326 E(ANGL)=1157.042 | | E(DIHE)=2895.058 E(IMPR)=243.062 E(VDW )=1196.319 E(ELEC)=-24017.778 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=68.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.092 E(kin)=29.408 temperature=1.671 | | Etotal =37.265 grad(E)=0.147 E(BOND)=37.125 E(ANGL)=17.099 | | E(DIHE)=6.367 E(IMPR)=11.512 E(VDW )=10.295 E(ELEC)=34.940 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=7.573 | | 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)=-12715.725 E(kin)=3988.506 temperature=226.600 | | Etotal =-16704.231 grad(E)=23.906 E(BOND)=1611.814 E(ANGL)=1172.747 | | E(DIHE)=2905.113 E(IMPR)=247.073 E(VDW )=1146.437 E(ELEC)=-23869.580 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=68.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.525 E(kin)=48.532 temperature=2.757 | | Etotal =174.490 grad(E)=0.385 E(BOND)=40.080 E(ANGL)=35.188 | | E(DIHE)=11.419 E(IMPR)=16.510 E(VDW )=69.767 E(ELEC)=175.383 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.280 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00566 0.00192 -0.02777 ang. mom. [amu A/ps] : -43179.46735-171684.57949 179784.65977 kin. ener. [Kcal/mol] : 0.28472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13357.843 E(kin)=3507.927 temperature=199.297 | | Etotal =-16865.770 grad(E)=23.762 E(BOND)=1561.263 E(ANGL)=1183.021 | | E(DIHE)=2903.943 E(IMPR)=268.585 E(VDW )=1203.813 E(ELEC)=-24066.947 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=64.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13726.839 E(kin)=3575.269 temperature=203.122 | | Etotal =-17302.108 grad(E)=22.577 E(BOND)=1504.860 E(ANGL)=1070.358 | | E(DIHE)=2891.966 E(IMPR)=204.554 E(VDW )=1188.718 E(ELEC)=-24243.917 | | E(HARM)=0.000 E(CDIH)=17.659 E(NCS )=0.000 E(NOE )=63.695 | | 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)=-13594.747 E(kin)=3566.617 temperature=202.631 | | Etotal =-17161.364 grad(E)=22.965 E(BOND)=1531.464 E(ANGL)=1084.040 | | E(DIHE)=2894.002 E(IMPR)=225.876 E(VDW )=1160.433 E(ELEC)=-24140.785 | | E(HARM)=0.000 E(CDIH)=14.956 E(NCS )=0.000 E(NOE )=68.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.066 E(kin)=32.632 temperature=1.854 | | Etotal =103.580 grad(E)=0.276 E(BOND)=28.739 E(ANGL)=26.578 | | E(DIHE)=9.239 E(IMPR)=12.691 E(VDW )=23.497 E(ELEC)=68.300 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13917.201 E(kin)=3552.167 temperature=201.810 | | Etotal =-17469.368 grad(E)=22.248 E(BOND)=1518.192 E(ANGL)=1000.116 | | E(DIHE)=2873.298 E(IMPR)=212.527 E(VDW )=1358.910 E(ELEC)=-24518.133 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=69.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13829.767 E(kin)=3542.657 temperature=201.270 | | Etotal =-17372.424 grad(E)=22.569 E(BOND)=1515.818 E(ANGL)=1039.950 | | E(DIHE)=2882.093 E(IMPR)=217.311 E(VDW )=1330.299 E(ELEC)=-24439.491 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=65.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.129 E(kin)=22.493 temperature=1.278 | | Etotal =52.052 grad(E)=0.184 E(BOND)=31.603 E(ANGL)=19.528 | | E(DIHE)=8.324 E(IMPR)=5.148 E(VDW )=78.796 E(ELEC)=95.972 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13712.257 E(kin)=3554.637 temperature=201.950 | | Etotal =-17266.894 grad(E)=22.767 E(BOND)=1523.641 E(ANGL)=1061.995 | | E(DIHE)=2888.048 E(IMPR)=221.593 E(VDW )=1245.366 E(ELEC)=-24290.138 | | E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=66.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.479 E(kin)=30.478 temperature=1.732 | | Etotal =133.625 grad(E)=0.307 E(BOND)=31.202 E(ANGL)=32.091 | | E(DIHE)=10.620 E(IMPR)=10.589 E(VDW )=102.928 E(ELEC)=171.009 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13964.555 E(kin)=3557.923 temperature=202.137 | | Etotal =-17522.478 grad(E)=22.418 E(BOND)=1499.240 E(ANGL)=1004.311 | | E(DIHE)=2897.807 E(IMPR)=224.293 E(VDW )=1330.534 E(ELEC)=-24558.721 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=69.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13915.714 E(kin)=3526.837 temperature=200.371 | | Etotal =-17442.551 grad(E)=22.424 E(BOND)=1507.537 E(ANGL)=1029.077 | | E(DIHE)=2900.992 E(IMPR)=215.865 E(VDW )=1359.005 E(ELEC)=-24533.642 | | E(HARM)=0.000 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=65.368 | | 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)=13.309 E(kin)=22.991 temperature=1.306 | | Etotal =31.604 grad(E)=0.149 E(BOND)=30.591 E(ANGL)=19.231 | | E(DIHE)=7.816 E(IMPR)=8.076 E(VDW )=15.458 E(ELEC)=30.338 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13780.076 E(kin)=3545.370 temperature=201.424 | | Etotal =-17325.446 grad(E)=22.653 E(BOND)=1518.273 E(ANGL)=1051.022 | | E(DIHE)=2892.362 E(IMPR)=219.684 E(VDW )=1283.246 E(ELEC)=-24371.306 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=66.454 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.415 E(kin)=31.100 temperature=1.767 | | Etotal =138.179 grad(E)=0.311 E(BOND)=31.915 E(ANGL)=32.414 | | E(DIHE)=11.523 E(IMPR)=10.187 E(VDW )=100.061 E(ELEC)=181.602 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13929.101 E(kin)=3529.475 temperature=200.521 | | Etotal =-17458.576 grad(E)=22.518 E(BOND)=1504.016 E(ANGL)=1040.502 | | E(DIHE)=2894.064 E(IMPR)=218.416 E(VDW )=1272.460 E(ELEC)=-24470.555 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=64.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13962.136 E(kin)=3515.460 temperature=199.725 | | Etotal =-17477.596 grad(E)=22.361 E(BOND)=1493.956 E(ANGL)=1032.766 | | E(DIHE)=2895.484 E(IMPR)=217.839 E(VDW )=1273.836 E(ELEC)=-24468.884 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=63.589 | | 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)=17.697 E(kin)=19.748 temperature=1.122 | | Etotal =26.967 grad(E)=0.151 E(BOND)=27.481 E(ANGL)=20.114 | | E(DIHE)=4.371 E(IMPR)=8.688 E(VDW )=35.637 E(ELEC)=53.524 | | E(HARM)=0.000 E(CDIH)=2.127 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13825.591 E(kin)=3537.893 temperature=200.999 | | Etotal =-17363.484 grad(E)=22.580 E(BOND)=1512.194 E(ANGL)=1046.458 | | E(DIHE)=2893.143 E(IMPR)=219.223 E(VDW )=1280.893 E(ELEC)=-24395.701 | | E(HARM)=0.000 E(CDIH)=14.569 E(NCS )=0.000 E(NOE )=65.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.232 E(kin)=31.475 temperature=1.788 | | Etotal =137.268 grad(E)=0.307 E(BOND)=32.613 E(ANGL)=30.848 | | E(DIHE)=10.305 E(IMPR)=9.866 E(VDW )=88.562 E(ELEC)=165.033 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00354 -0.00687 -0.00156 ang. mom. [amu A/ps] : -47419.22885-239548.29502-210196.96238 kin. ener. [Kcal/mol] : 0.02196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14430.975 E(kin)=3004.105 temperature=170.673 | | Etotal =-17435.080 grad(E)=22.593 E(BOND)=1483.385 E(ANGL)=1075.315 | | E(DIHE)=2894.064 E(IMPR)=227.731 E(VDW )=1272.460 E(ELEC)=-24470.555 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=64.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14826.624 E(kin)=3092.263 temperature=175.681 | | Etotal =-17918.887 grad(E)=21.426 E(BOND)=1456.906 E(ANGL)=924.781 | | E(DIHE)=2884.575 E(IMPR)=194.126 E(VDW )=1324.228 E(ELEC)=-24788.974 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=73.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14654.559 E(kin)=3130.179 temperature=177.835 | | Etotal =-17784.738 grad(E)=21.548 E(BOND)=1431.634 E(ANGL)=963.171 | | E(DIHE)=2892.713 E(IMPR)=202.336 E(VDW )=1241.657 E(ELEC)=-24596.268 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=65.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.279 E(kin)=32.897 temperature=1.869 | | Etotal =122.147 grad(E)=0.340 E(BOND)=25.467 E(ANGL)=28.681 | | E(DIHE)=9.292 E(IMPR)=12.744 E(VDW )=47.427 E(ELEC)=109.049 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=4.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14912.903 E(kin)=3115.824 temperature=177.020 | | Etotal =-18028.728 grad(E)=21.037 E(BOND)=1455.652 E(ANGL)=905.112 | | E(DIHE)=2878.396 E(IMPR)=192.537 E(VDW )=1425.523 E(ELEC)=-24965.307 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=66.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14847.519 E(kin)=3091.002 temperature=175.610 | | Etotal =-17938.521 grad(E)=21.230 E(BOND)=1421.512 E(ANGL)=933.623 | | E(DIHE)=2884.951 E(IMPR)=199.259 E(VDW )=1419.896 E(ELEC)=-24874.588 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=64.330 | | 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)=24.792 E(kin)=23.822 temperature=1.353 | | Etotal =41.197 grad(E)=0.196 E(BOND)=27.949 E(ANGL)=18.783 | | E(DIHE)=5.243 E(IMPR)=5.762 E(VDW )=39.836 E(ELEC)=65.938 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14751.039 E(kin)=3110.591 temperature=176.723 | | Etotal =-17861.630 grad(E)=21.389 E(BOND)=1426.573 E(ANGL)=948.397 | | E(DIHE)=2888.832 E(IMPR)=200.798 E(VDW )=1330.777 E(ELEC)=-24735.428 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=65.123 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.029 E(kin)=34.764 temperature=1.975 | | Etotal =119.251 grad(E)=0.320 E(BOND)=27.211 E(ANGL)=28.390 | | E(DIHE)=8.484 E(IMPR)=10.009 E(VDW )=99.299 E(ELEC)=165.787 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.093 | | 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 770027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14961.586 E(kin)=3075.259 temperature=174.715 | | Etotal =-18036.845 grad(E)=20.978 E(BOND)=1432.542 E(ANGL)=921.633 | | E(DIHE)=2877.572 E(IMPR)=186.115 E(VDW )=1346.621 E(ELEC)=-24887.270 | | E(HARM)=0.000 E(CDIH)=17.246 E(NCS )=0.000 E(NOE )=68.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14936.920 E(kin)=3084.894 temperature=175.263 | | Etotal =-18021.813 grad(E)=21.101 E(BOND)=1408.249 E(ANGL)=922.736 | | E(DIHE)=2886.397 E(IMPR)=190.742 E(VDW )=1419.737 E(ELEC)=-24927.472 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=63.919 | | 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)=12.094 E(kin)=17.162 temperature=0.975 | | Etotal =20.443 grad(E)=0.142 E(BOND)=29.628 E(ANGL)=14.553 | | E(DIHE)=5.200 E(IMPR)=8.162 E(VDW )=45.507 E(ELEC)=41.740 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14812.999 E(kin)=3102.025 temperature=176.236 | | Etotal =-17915.024 grad(E)=21.293 E(BOND)=1420.465 E(ANGL)=939.843 | | E(DIHE)=2888.020 E(IMPR)=197.446 E(VDW )=1360.430 E(ELEC)=-24799.443 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=64.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.004 E(kin)=32.413 temperature=1.842 | | Etotal =123.781 grad(E)=0.306 E(BOND)=29.340 E(ANGL)=27.464 | | E(DIHE)=7.637 E(IMPR)=10.558 E(VDW )=94.987 E(ELEC)=164.621 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=3.713 | | 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 771744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14953.998 E(kin)=3067.674 temperature=174.284 | | Etotal =-18021.671 grad(E)=21.283 E(BOND)=1415.294 E(ANGL)=963.976 | | E(DIHE)=2886.089 E(IMPR)=196.881 E(VDW )=1486.643 E(ELEC)=-25050.983 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=69.104 | | 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)=-14947.505 E(kin)=3079.862 temperature=174.977 | | Etotal =-18027.367 grad(E)=21.081 E(BOND)=1411.909 E(ANGL)=938.299 | | E(DIHE)=2882.794 E(IMPR)=194.960 E(VDW )=1399.290 E(ELEC)=-24931.477 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=64.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.900 E(kin)=16.239 temperature=0.923 | | Etotal =17.293 grad(E)=0.093 E(BOND)=28.643 E(ANGL)=14.023 | | E(DIHE)=3.709 E(IMPR)=9.067 E(VDW )=57.522 E(ELEC)=77.972 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14846.626 E(kin)=3096.484 temperature=175.921 | | Etotal =-17943.110 grad(E)=21.240 E(BOND)=1418.326 E(ANGL)=939.457 | | E(DIHE)=2886.714 E(IMPR)=196.824 E(VDW )=1370.145 E(ELEC)=-24832.451 | | E(HARM)=0.000 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=64.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.382 E(kin)=30.757 temperature=1.747 | | Etotal =118.036 grad(E)=0.284 E(BOND)=29.402 E(ANGL)=24.805 | | E(DIHE)=7.232 E(IMPR)=10.262 E(VDW )=88.754 E(ELEC)=158.473 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.849 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00997 0.00098 -0.03141 ang. mom. [amu A/ps] : 40742.00058 73653.81171 95529.00897 kin. ener. [Kcal/mol] : 0.38346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15330.735 E(kin)=2656.239 temperature=150.909 | | Etotal =-17986.974 grad(E)=21.445 E(BOND)=1405.043 E(ANGL)=998.422 | | E(DIHE)=2886.089 E(IMPR)=207.383 E(VDW )=1486.643 E(ELEC)=-25050.983 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=69.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15860.831 E(kin)=2682.980 temperature=152.429 | | Etotal =-18543.811 grad(E)=19.578 E(BOND)=1329.250 E(ANGL)=835.274 | | E(DIHE)=2893.857 E(IMPR)=179.321 E(VDW )=1448.100 E(ELEC)=-25297.805 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=57.318 | | 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)=-15659.680 E(kin)=2705.112 temperature=153.686 | | Etotal =-18364.791 grad(E)=19.953 E(BOND)=1343.783 E(ANGL)=866.486 | | E(DIHE)=2896.304 E(IMPR)=184.581 E(VDW )=1454.749 E(ELEC)=-25182.748 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=62.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.401 E(kin)=37.494 temperature=2.130 | | Etotal =134.401 grad(E)=0.472 E(BOND)=34.363 E(ANGL)=31.216 | | E(DIHE)=5.172 E(IMPR)=6.100 E(VDW )=16.278 E(ELEC)=78.718 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15966.972 E(kin)=2675.414 temperature=151.999 | | Etotal =-18642.386 grad(E)=19.223 E(BOND)=1356.884 E(ANGL)=791.465 | | E(DIHE)=2897.813 E(IMPR)=169.766 E(VDW )=1518.443 E(ELEC)=-25451.081 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=63.710 | | 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)=-15905.354 E(kin)=2652.417 temperature=150.692 | | Etotal =-18557.771 grad(E)=19.525 E(BOND)=1317.547 E(ANGL)=832.903 | | E(DIHE)=2898.186 E(IMPR)=178.687 E(VDW )=1491.110 E(ELEC)=-25351.971 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=64.036 | | 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)=21.782 E(kin)=23.678 temperature=1.345 | | Etotal =36.385 grad(E)=0.243 E(BOND)=25.138 E(ANGL)=20.174 | | E(DIHE)=4.178 E(IMPR)=6.511 E(VDW )=30.832 E(ELEC)=59.321 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15782.517 E(kin)=2678.764 temperature=152.189 | | Etotal =-18461.281 grad(E)=19.739 E(BOND)=1330.665 E(ANGL)=849.694 | | E(DIHE)=2897.245 E(IMPR)=181.634 E(VDW )=1472.929 E(ELEC)=-25267.359 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=63.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.474 E(kin)=40.956 temperature=2.327 | | Etotal =137.855 grad(E)=0.432 E(BOND)=32.840 E(ANGL)=31.188 | | E(DIHE)=4.795 E(IMPR)=6.963 E(VDW )=30.632 E(ELEC)=109.622 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15981.433 E(kin)=2665.885 temperature=151.457 | | Etotal =-18647.317 grad(E)=19.330 E(BOND)=1325.705 E(ANGL)=814.493 | | E(DIHE)=2887.570 E(IMPR)=177.849 E(VDW )=1558.453 E(ELEC)=-25485.392 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=63.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15980.993 E(kin)=2642.237 temperature=150.114 | | Etotal =-18623.230 grad(E)=19.360 E(BOND)=1319.356 E(ANGL)=822.040 | | E(DIHE)=2895.750 E(IMPR)=178.588 E(VDW )=1577.915 E(ELEC)=-25486.439 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=58.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.511 E(kin)=20.155 temperature=1.145 | | Etotal =19.899 grad(E)=0.187 E(BOND)=24.620 E(ANGL)=14.895 | | E(DIHE)=4.016 E(IMPR)=5.098 E(VDW )=28.004 E(ELEC)=36.462 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15848.675 E(kin)=2666.588 temperature=151.497 | | Etotal =-18515.264 grad(E)=19.613 E(BOND)=1326.895 E(ANGL)=840.476 | | E(DIHE)=2896.747 E(IMPR)=180.618 E(VDW )=1507.925 E(ELEC)=-25340.386 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=61.549 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.057 E(kin)=39.372 temperature=2.237 | | Etotal =136.490 grad(E)=0.410 E(BOND)=30.813 E(ANGL)=29.872 | | E(DIHE)=4.604 E(IMPR)=6.561 E(VDW )=57.761 E(ELEC)=138.276 | | E(HARM)=0.000 E(CDIH)=1.868 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 | ------------------------------------------------------------------------------- NBONDS: found 774304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15967.364 E(kin)=2642.875 temperature=150.150 | | Etotal =-18610.240 grad(E)=19.468 E(BOND)=1309.653 E(ANGL)=845.417 | | E(DIHE)=2886.733 E(IMPR)=176.466 E(VDW )=1518.167 E(ELEC)=-25426.944 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=66.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15974.263 E(kin)=2638.213 temperature=149.885 | | Etotal =-18612.477 grad(E)=19.386 E(BOND)=1316.356 E(ANGL)=823.910 | | E(DIHE)=2887.859 E(IMPR)=174.884 E(VDW )=1538.422 E(ELEC)=-25430.974 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=64.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.368 E(kin)=16.705 temperature=0.949 | | Etotal =17.297 grad(E)=0.146 E(BOND)=20.653 E(ANGL)=13.079 | | E(DIHE)=6.107 E(IMPR)=6.030 E(VDW )=15.515 E(ELEC)=23.330 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15880.072 E(kin)=2659.495 temperature=151.094 | | Etotal =-18539.567 grad(E)=19.556 E(BOND)=1324.260 E(ANGL)=836.335 | | E(DIHE)=2894.525 E(IMPR)=179.185 E(VDW )=1515.549 E(ELEC)=-25363.033 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=62.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.996 E(kin)=37.193 temperature=2.113 | | Etotal =125.773 grad(E)=0.376 E(BOND)=28.975 E(ANGL)=27.631 | | E(DIHE)=6.327 E(IMPR)=6.895 E(VDW )=52.314 E(ELEC)=126.550 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=4.354 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00569 0.00420 -0.01054 ang. mom. [amu A/ps] : 13549.98038 74435.65439 -10108.39045 kin. ener. [Kcal/mol] : 0.05684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16386.757 E(kin)=2187.948 temperature=124.304 | | Etotal =-18574.705 grad(E)=19.652 E(BOND)=1309.653 E(ANGL)=874.308 | | E(DIHE)=2886.733 E(IMPR)=183.110 E(VDW )=1518.167 E(ELEC)=-25426.944 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=66.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16844.475 E(kin)=2226.408 temperature=126.489 | | Etotal =-19070.884 grad(E)=18.173 E(BOND)=1231.879 E(ANGL)=759.942 | | E(DIHE)=2889.928 E(IMPR)=158.169 E(VDW )=1511.216 E(ELEC)=-25694.362 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=63.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16661.358 E(kin)=2256.698 temperature=128.210 | | Etotal =-18918.056 grad(E)=18.472 E(BOND)=1241.031 E(ANGL)=775.504 | | E(DIHE)=2890.664 E(IMPR)=163.352 E(VDW )=1487.845 E(ELEC)=-25551.697 | | E(HARM)=0.000 E(CDIH)=12.877 E(NCS )=0.000 E(NOE )=62.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.361 E(kin)=29.404 temperature=1.671 | | Etotal =116.794 grad(E)=0.347 E(BOND)=25.156 E(ANGL)=23.571 | | E(DIHE)=3.100 E(IMPR)=7.048 E(VDW )=13.620 E(ELEC)=68.960 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16957.438 E(kin)=2221.786 temperature=126.227 | | Etotal =-19179.224 grad(E)=17.693 E(BOND)=1239.328 E(ANGL)=718.422 | | E(DIHE)=2883.288 E(IMPR)=149.780 E(VDW )=1588.602 E(ELEC)=-25830.465 | | E(HARM)=0.000 E(CDIH)=8.807 E(NCS )=0.000 E(NOE )=63.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16893.504 E(kin)=2213.330 temperature=125.746 | | Etotal =-19106.834 grad(E)=17.998 E(BOND)=1222.716 E(ANGL)=733.234 | | E(DIHE)=2886.337 E(IMPR)=156.399 E(VDW )=1567.472 E(ELEC)=-25743.362 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=59.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.892 E(kin)=18.130 temperature=1.030 | | Etotal =44.865 grad(E)=0.184 E(BOND)=16.102 E(ANGL)=14.405 | | E(DIHE)=4.843 E(IMPR)=4.695 E(VDW )=16.369 E(ELEC)=51.154 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16777.431 E(kin)=2235.014 temperature=126.978 | | Etotal =-19012.445 grad(E)=18.235 E(BOND)=1231.873 E(ANGL)=754.369 | | E(DIHE)=2888.501 E(IMPR)=159.876 E(VDW )=1527.658 E(ELEC)=-25647.530 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=60.826 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.814 E(kin)=32.662 temperature=1.856 | | Etotal =129.368 grad(E)=0.365 E(BOND)=23.020 E(ANGL)=28.779 | | E(DIHE)=4.606 E(IMPR)=6.924 E(VDW )=42.566 E(ELEC)=113.446 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=4.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16949.447 E(kin)=2190.217 temperature=124.433 | | Etotal =-19139.664 grad(E)=17.970 E(BOND)=1220.702 E(ANGL)=732.752 | | E(DIHE)=2881.880 E(IMPR)=154.142 E(VDW )=1582.506 E(ELEC)=-25781.828 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=58.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16960.053 E(kin)=2198.759 temperature=124.919 | | Etotal =-19158.812 grad(E)=17.873 E(BOND)=1216.148 E(ANGL)=728.567 | | E(DIHE)=2878.206 E(IMPR)=154.445 E(VDW )=1615.264 E(ELEC)=-25825.337 | | E(HARM)=0.000 E(CDIH)=10.960 E(NCS )=0.000 E(NOE )=62.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.899 E(kin)=12.037 temperature=0.684 | | Etotal =15.094 grad(E)=0.126 E(BOND)=14.777 E(ANGL)=12.310 | | E(DIHE)=4.373 E(IMPR)=5.531 E(VDW )=21.233 E(ELEC)=29.211 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16838.305 E(kin)=2222.929 temperature=126.292 | | Etotal =-19061.234 grad(E)=18.114 E(BOND)=1226.631 E(ANGL)=745.768 | | E(DIHE)=2885.069 E(IMPR)=158.065 E(VDW )=1556.860 E(ELEC)=-25706.799 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=61.529 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.676 E(kin)=32.429 temperature=1.842 | | Etotal =126.468 grad(E)=0.351 E(BOND)=21.932 E(ANGL)=27.397 | | E(DIHE)=6.638 E(IMPR)=6.979 E(VDW )=55.350 E(ELEC)=126.056 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16954.719 E(kin)=2169.859 temperature=123.277 | | Etotal =-19124.578 grad(E)=18.008 E(BOND)=1226.906 E(ANGL)=744.306 | | E(DIHE)=2885.539 E(IMPR)=155.914 E(VDW )=1607.019 E(ELEC)=-25818.899 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=64.527 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16971.398 E(kin)=2200.324 temperature=125.007 | | Etotal =-19171.722 grad(E)=17.827 E(BOND)=1211.882 E(ANGL)=733.891 | | E(DIHE)=2884.805 E(IMPR)=153.363 E(VDW )=1600.839 E(ELEC)=-25830.890 | | E(HARM)=0.000 E(CDIH)=10.094 E(NCS )=0.000 E(NOE )=64.293 | | 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)=16.203 E(kin)=16.628 temperature=0.945 | | Etotal =21.566 grad(E)=0.101 E(BOND)=12.865 E(ANGL)=7.629 | | E(DIHE)=2.813 E(IMPR)=5.747 E(VDW )=15.445 E(ELEC)=29.021 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16871.578 E(kin)=2217.278 temperature=125.971 | | Etotal =-19088.856 grad(E)=18.042 E(BOND)=1222.944 E(ANGL)=742.799 | | E(DIHE)=2885.003 E(IMPR)=156.890 E(VDW )=1567.855 E(ELEC)=-25737.821 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=62.220 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.671 E(kin)=30.881 temperature=1.754 | | Etotal =120.003 grad(E)=0.332 E(BOND)=21.046 E(ANGL)=24.576 | | E(DIHE)=5.920 E(IMPR)=6.996 E(VDW )=52.154 E(ELEC)=122.537 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00428 0.01181 -0.00642 ang. mom. [amu A/ps] : 148596.24960 99396.18280 8676.25444 kin. ener. [Kcal/mol] : 0.07018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17334.186 E(kin)=1765.239 temperature=100.289 | | Etotal =-19099.425 grad(E)=18.139 E(BOND)=1226.906 E(ANGL)=769.458 | | E(DIHE)=2885.539 E(IMPR)=155.914 E(VDW )=1607.019 E(ELEC)=-25818.899 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=64.527 | | 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 780253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17861.473 E(kin)=1776.280 temperature=100.916 | | Etotal =-19637.753 grad(E)=16.226 E(BOND)=1122.687 E(ANGL)=638.522 | | E(DIHE)=2876.367 E(IMPR)=138.482 E(VDW )=1542.336 E(ELEC)=-26030.908 | | E(HARM)=0.000 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=62.395 | | 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)=-17658.172 E(kin)=1824.282 temperature=103.643 | | Etotal =-19482.454 grad(E)=16.609 E(BOND)=1133.790 E(ANGL)=663.865 | | E(DIHE)=2879.880 E(IMPR)=143.510 E(VDW )=1543.637 E(ELEC)=-25922.003 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=63.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.914 E(kin)=31.016 temperature=1.762 | | Etotal =136.183 grad(E)=0.425 E(BOND)=21.623 E(ANGL)=29.148 | | E(DIHE)=6.233 E(IMPR)=7.660 E(VDW )=27.197 E(ELEC)=60.001 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=1.148 | | 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 780451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17962.301 E(kin)=1767.234 temperature=100.402 | | Etotal =-19729.535 grad(E)=15.825 E(BOND)=1122.239 E(ANGL)=602.113 | | E(DIHE)=2880.647 E(IMPR)=135.017 E(VDW )=1623.514 E(ELEC)=-26168.098 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=64.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17913.394 E(kin)=1771.981 temperature=100.672 | | Etotal =-19685.374 grad(E)=16.050 E(BOND)=1107.315 E(ANGL)=626.742 | | E(DIHE)=2873.971 E(IMPR)=138.226 E(VDW )=1601.467 E(ELEC)=-26105.829 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=61.912 | | 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)=28.611 E(kin)=13.322 temperature=0.757 | | Etotal =31.111 grad(E)=0.167 E(BOND)=14.023 E(ANGL)=11.389 | | E(DIHE)=3.351 E(IMPR)=5.709 E(VDW )=27.646 E(ELEC)=45.865 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.576 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17785.783 E(kin)=1798.131 temperature=102.158 | | Etotal =-19583.914 grad(E)=16.330 E(BOND)=1120.552 E(ANGL)=645.303 | | E(DIHE)=2876.925 E(IMPR)=140.868 E(VDW )=1572.552 E(ELEC)=-26013.916 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=62.843 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.164 E(kin)=35.406 temperature=2.012 | | Etotal =141.602 grad(E)=0.427 E(BOND)=22.524 E(ANGL)=28.882 | | E(DIHE)=5.811 E(IMPR)=7.254 E(VDW )=39.850 E(ELEC)=106.301 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17933.790 E(kin)=1779.616 temperature=101.106 | | Etotal =-19713.406 grad(E)=15.953 E(BOND)=1099.120 E(ANGL)=618.133 | | E(DIHE)=2885.054 E(IMPR)=140.847 E(VDW )=1605.255 E(ELEC)=-26134.287 | | E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=62.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17938.826 E(kin)=1757.089 temperature=99.826 | | Etotal =-19695.916 grad(E)=16.002 E(BOND)=1105.229 E(ANGL)=627.835 | | E(DIHE)=2876.473 E(IMPR)=136.321 E(VDW )=1646.788 E(ELEC)=-26160.813 | | E(HARM)=0.000 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=60.762 | | 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)=10.827 E(kin)=13.286 temperature=0.755 | | Etotal =13.691 grad(E)=0.108 E(BOND)=16.054 E(ANGL)=8.674 | | E(DIHE)=6.429 E(IMPR)=3.611 E(VDW )=16.504 E(ELEC)=15.698 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17836.797 E(kin)=1784.451 temperature=101.380 | | Etotal =-19621.248 grad(E)=16.220 E(BOND)=1115.445 E(ANGL)=639.480 | | E(DIHE)=2876.775 E(IMPR)=139.352 E(VDW )=1597.298 E(ELEC)=-26062.881 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=62.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.128 E(kin)=35.621 temperature=2.024 | | Etotal =127.348 grad(E)=0.386 E(BOND)=21.824 E(ANGL)=25.476 | | E(DIHE)=6.028 E(IMPR)=6.634 E(VDW )=48.725 E(ELEC)=111.403 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17916.579 E(kin)=1745.476 temperature=99.166 | | Etotal =-19662.055 grad(E)=16.272 E(BOND)=1135.370 E(ANGL)=636.428 | | E(DIHE)=2887.234 E(IMPR)=140.514 E(VDW )=1584.079 E(ELEC)=-26119.287 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=64.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17927.418 E(kin)=1757.539 temperature=99.851 | | Etotal =-19684.957 grad(E)=16.016 E(BOND)=1105.162 E(ANGL)=628.257 | | E(DIHE)=2888.121 E(IMPR)=137.375 E(VDW )=1588.788 E(ELEC)=-26105.860 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=61.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.675 E(kin)=11.525 temperature=0.655 | | Etotal =13.070 grad(E)=0.149 E(BOND)=18.061 E(ANGL)=9.522 | | E(DIHE)=3.379 E(IMPR)=4.670 E(VDW )=5.732 E(ELEC)=14.789 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17859.453 E(kin)=1777.723 temperature=100.998 | | Etotal =-19637.175 grad(E)=16.169 E(BOND)=1112.874 E(ANGL)=636.674 | | E(DIHE)=2879.611 E(IMPR)=138.858 E(VDW )=1595.170 E(ELEC)=-26073.626 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=61.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.493 E(kin)=33.476 temperature=1.902 | | Etotal =113.872 grad(E)=0.354 E(BOND)=21.415 E(ANGL)=23.088 | | E(DIHE)=7.365 E(IMPR)=6.261 E(VDW )=42.455 E(ELEC)=98.534 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00158 0.00393 -0.00442 ang. mom. [amu A/ps] : -35010.90638-106636.31067-106451.34410 kin. ener. [Kcal/mol] : 0.01320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18323.866 E(kin)=1338.189 temperature=76.027 | | Etotal =-19662.055 grad(E)=16.272 E(BOND)=1135.370 E(ANGL)=636.428 | | E(DIHE)=2887.234 E(IMPR)=140.514 E(VDW )=1584.079 E(ELEC)=-26119.287 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=64.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18829.041 E(kin)=1352.340 temperature=76.831 | | Etotal =-20181.380 grad(E)=13.864 E(BOND)=1014.383 E(ANGL)=527.541 | | E(DIHE)=2873.896 E(IMPR)=113.309 E(VDW )=1597.893 E(ELEC)=-26380.224 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=61.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18645.085 E(kin)=1381.502 temperature=78.488 | | Etotal =-20026.586 grad(E)=14.472 E(BOND)=1021.522 E(ANGL)=559.370 | | E(DIHE)=2885.194 E(IMPR)=121.236 E(VDW )=1569.476 E(ELEC)=-26254.693 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=59.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.327 E(kin)=34.912 temperature=1.983 | | Etotal =124.350 grad(E)=0.485 E(BOND)=22.850 E(ANGL)=22.682 | | E(DIHE)=4.012 E(IMPR)=7.153 E(VDW )=14.275 E(ELEC)=89.687 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=1.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18913.608 E(kin)=1333.610 temperature=75.767 | | Etotal =-20247.218 grad(E)=13.512 E(BOND)=1030.962 E(ANGL)=500.390 | | E(DIHE)=2878.664 E(IMPR)=118.102 E(VDW )=1706.740 E(ELEC)=-26549.773 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=58.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18867.579 E(kin)=1329.611 temperature=75.539 | | Etotal =-20197.191 grad(E)=13.927 E(BOND)=1005.783 E(ANGL)=528.236 | | E(DIHE)=2877.566 E(IMPR)=117.249 E(VDW )=1670.416 E(ELEC)=-26468.097 | | E(HARM)=0.000 E(CDIH)=10.136 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)=23.670 E(kin)=15.102 temperature=0.858 | | Etotal =29.673 grad(E)=0.239 E(BOND)=13.793 E(ANGL)=12.443 | | E(DIHE)=2.271 E(IMPR)=3.211 E(VDW )=27.473 E(ELEC)=45.720 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=1.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18756.332 E(kin)=1355.557 temperature=77.014 | | Etotal =-20111.889 grad(E)=14.199 E(BOND)=1013.652 E(ANGL)=543.803 | | E(DIHE)=2881.380 E(IMPR)=119.243 E(VDW )=1619.946 E(ELEC)=-26361.395 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=60.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.261 E(kin)=37.371 temperature=2.123 | | Etotal =124.290 grad(E)=0.470 E(BOND)=20.448 E(ANGL)=24.020 | | E(DIHE)=5.017 E(IMPR)=5.892 E(VDW )=55.014 E(ELEC)=128.267 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18884.055 E(kin)=1309.004 temperature=74.369 | | Etotal =-20193.059 grad(E)=13.918 E(BOND)=1015.222 E(ANGL)=542.434 | | E(DIHE)=2881.184 E(IMPR)=118.344 E(VDW )=1682.544 E(ELEC)=-26502.799 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=58.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18895.982 E(kin)=1316.207 temperature=74.778 | | Etotal =-20212.190 grad(E)=13.852 E(BOND)=1000.875 E(ANGL)=529.793 | | E(DIHE)=2879.452 E(IMPR)=117.876 E(VDW )=1699.843 E(ELEC)=-26508.971 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=58.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.370 E(kin)=13.243 temperature=0.752 | | Etotal =16.760 grad(E)=0.193 E(BOND)=15.301 E(ANGL)=10.771 | | E(DIHE)=2.885 E(IMPR)=4.211 E(VDW )=15.477 E(ELEC)=15.929 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18802.882 E(kin)=1342.440 temperature=76.268 | | Etotal =-20145.322 grad(E)=14.084 E(BOND)=1009.393 E(ANGL)=539.133 | | E(DIHE)=2880.738 E(IMPR)=118.787 E(VDW )=1646.578 E(ELEC)=-26410.587 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=60.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.995 E(kin)=36.519 temperature=2.075 | | Etotal =112.374 grad(E)=0.432 E(BOND)=19.826 E(ANGL)=21.609 | | E(DIHE)=4.515 E(IMPR)=5.428 E(VDW )=59.296 E(ELEC)=126.066 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.397 | | 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 787635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18871.813 E(kin)=1314.842 temperature=74.700 | | Etotal =-20186.655 grad(E)=14.217 E(BOND)=1006.569 E(ANGL)=554.300 | | E(DIHE)=2871.666 E(IMPR)=116.946 E(VDW )=1711.459 E(ELEC)=-26519.773 | | E(HARM)=0.000 E(CDIH)=8.789 E(NCS )=0.000 E(NOE )=63.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18877.123 E(kin)=1319.379 temperature=74.958 | | Etotal =-20196.502 grad(E)=13.894 E(BOND)=1004.016 E(ANGL)=539.462 | | E(DIHE)=2875.623 E(IMPR)=117.556 E(VDW )=1679.497 E(ELEC)=-26484.403 | | E(HARM)=0.000 E(CDIH)=10.434 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.579 E(kin)=10.514 temperature=0.597 | | Etotal =11.405 grad(E)=0.204 E(BOND)=13.252 E(ANGL)=9.684 | | E(DIHE)=3.254 E(IMPR)=5.257 E(VDW )=14.572 E(ELEC)=22.101 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=1.450 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18821.442 E(kin)=1336.675 temperature=75.941 | | Etotal =-20158.117 grad(E)=14.036 E(BOND)=1008.049 E(ANGL)=539.215 | | E(DIHE)=2879.459 E(IMPR)=118.479 E(VDW )=1654.808 E(ELEC)=-26429.041 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=60.371 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.955 E(kin)=33.579 temperature=1.908 | | Etotal =99.973 grad(E)=0.396 E(BOND)=18.551 E(ANGL)=19.331 | | E(DIHE)=4.779 E(IMPR)=5.412 E(VDW )=53.790 E(ELEC)=114.294 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=2.265 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00723 0.00045 -0.00910 ang. mom. [amu A/ps] : -36576.82023 -97793.66016 125804.25835 kin. ener. [Kcal/mol] : 0.04775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19313.406 E(kin)=873.250 temperature=49.612 | | Etotal =-20186.655 grad(E)=14.217 E(BOND)=1006.569 E(ANGL)=554.300 | | E(DIHE)=2871.666 E(IMPR)=116.946 E(VDW )=1711.459 E(ELEC)=-26519.773 | | E(HARM)=0.000 E(CDIH)=8.789 E(NCS )=0.000 E(NOE )=63.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19786.144 E(kin)=890.879 temperature=50.614 | | Etotal =-20677.024 grad(E)=11.403 E(BOND)=911.485 E(ANGL)=456.993 | | E(DIHE)=2874.820 E(IMPR)=93.912 E(VDW )=1716.069 E(ELEC)=-26796.448 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=56.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19620.593 E(kin)=937.498 temperature=53.262 | | Etotal =-20558.091 grad(E)=11.908 E(BOND)=918.173 E(ANGL)=464.316 | | E(DIHE)=2870.458 E(IMPR)=98.929 E(VDW )=1670.770 E(ELEC)=-26650.540 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=60.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.395 E(kin)=36.736 temperature=2.087 | | Etotal =115.371 grad(E)=0.602 E(BOND)=24.223 E(ANGL)=23.983 | | E(DIHE)=2.244 E(IMPR)=5.667 E(VDW )=21.381 E(ELEC)=74.483 | | E(HARM)=0.000 E(CDIH)=1.066 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 788616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19848.263 E(kin)=886.469 temperature=50.363 | | Etotal =-20734.733 grad(E)=11.070 E(BOND)=923.365 E(ANGL)=421.050 | | E(DIHE)=2872.332 E(IMPR)=94.879 E(VDW )=1798.998 E(ELEC)=-26908.747 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=54.859 | | 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)=-19819.968 E(kin)=887.292 temperature=50.410 | | Etotal =-20707.260 grad(E)=11.319 E(BOND)=902.308 E(ANGL)=437.110 | | E(DIHE)=2878.253 E(IMPR)=95.007 E(VDW )=1776.556 E(ELEC)=-26860.836 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=56.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.678 E(kin)=13.178 temperature=0.749 | | Etotal =23.768 grad(E)=0.267 E(BOND)=17.816 E(ANGL)=11.555 | | E(DIHE)=3.209 E(IMPR)=2.899 E(VDW )=21.271 E(ELEC)=34.841 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.851 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19720.281 E(kin)=912.395 temperature=51.836 | | Etotal =-20632.675 grad(E)=11.613 E(BOND)=910.241 E(ANGL)=450.713 | | E(DIHE)=2874.355 E(IMPR)=96.968 E(VDW )=1723.663 E(ELEC)=-26755.688 | | E(HARM)=0.000 E(CDIH)=8.882 E(NCS )=0.000 E(NOE )=58.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.942 E(kin)=37.306 temperature=2.119 | | Etotal =111.806 grad(E)=0.551 E(BOND)=22.694 E(ANGL)=23.225 | | E(DIHE)=4.781 E(IMPR)=4.909 E(VDW )=57.030 E(ELEC)=120.154 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.883 | | 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 789107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19849.214 E(kin)=889.615 temperature=50.542 | | Etotal =-20738.830 grad(E)=11.097 E(BOND)=906.563 E(ANGL)=426.292 | | E(DIHE)=2865.856 E(IMPR)=96.594 E(VDW )=1715.036 E(ELEC)=-26819.548 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=61.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19846.618 E(kin)=880.419 temperature=50.019 | | Etotal =-20727.037 grad(E)=11.226 E(BOND)=893.785 E(ANGL)=434.196 | | E(DIHE)=2868.510 E(IMPR)=94.758 E(VDW )=1765.251 E(ELEC)=-26851.978 | | E(HARM)=0.000 E(CDIH)=9.038 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.717 E(kin)=8.233 temperature=0.468 | | Etotal =8.430 grad(E)=0.129 E(BOND)=15.040 E(ANGL)=7.538 | | E(DIHE)=3.456 E(IMPR)=2.553 E(VDW )=27.255 E(ELEC)=28.148 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19762.393 E(kin)=901.736 temperature=51.231 | | Etotal =-20664.129 grad(E)=11.484 E(BOND)=904.756 E(ANGL)=445.207 | | E(DIHE)=2872.407 E(IMPR)=96.231 E(VDW )=1737.526 E(ELEC)=-26787.784 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=58.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.038 E(kin)=34.317 temperature=1.950 | | Etotal =101.667 grad(E)=0.491 E(BOND)=21.884 E(ANGL)=20.956 | | E(DIHE)=5.178 E(IMPR)=4.396 E(VDW )=52.917 E(ELEC)=109.312 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.818 | | 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 790620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19810.133 E(kin)=855.769 temperature=48.619 | | Etotal =-20665.902 grad(E)=11.613 E(BOND)=924.771 E(ANGL)=451.559 | | E(DIHE)=2879.327 E(IMPR)=94.128 E(VDW )=1700.444 E(ELEC)=-26784.858 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=58.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19837.829 E(kin)=874.824 temperature=49.702 | | Etotal =-20712.654 grad(E)=11.253 E(BOND)=893.921 E(ANGL)=439.083 | | E(DIHE)=2876.416 E(IMPR)=92.661 E(VDW )=1685.435 E(ELEC)=-26769.035 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=58.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.778 E(kin)=8.930 temperature=0.507 | | Etotal =16.014 grad(E)=0.152 E(BOND)=13.848 E(ANGL)=6.423 | | E(DIHE)=6.763 E(IMPR)=2.776 E(VDW )=10.958 E(ELEC)=17.168 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19781.252 E(kin)=895.008 temperature=50.848 | | Etotal =-20676.260 grad(E)=11.427 E(BOND)=902.047 E(ANGL)=443.676 | | E(DIHE)=2873.409 E(IMPR)=95.339 E(VDW )=1724.503 E(ELEC)=-26783.097 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=58.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.191 E(kin)=32.233 temperature=1.831 | | Etotal =90.872 grad(E)=0.443 E(BOND)=20.715 E(ANGL)=18.621 | | E(DIHE)=5.879 E(IMPR)=4.337 E(VDW )=51.371 E(ELEC)=95.401 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.642 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : -0.00874 0.00786 -0.00174 ang. mom. [amu A/ps] : -34443.97945 18601.31463 25713.15130 kin. ener. [Kcal/mol] : 0.04986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20227.186 E(kin)=438.716 temperature=24.925 | | Etotal =-20665.902 grad(E)=11.613 E(BOND)=924.771 E(ANGL)=451.559 | | E(DIHE)=2879.327 E(IMPR)=94.128 E(VDW )=1700.444 E(ELEC)=-26784.858 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=58.934 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20717.455 E(kin)=461.575 temperature=26.224 | | Etotal =-21179.030 grad(E)=8.036 E(BOND)=807.640 E(ANGL)=339.500 | | E(DIHE)=2865.596 E(IMPR)=74.650 E(VDW )=1732.924 E(ELEC)=-27067.407 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=58.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20539.721 E(kin)=499.886 temperature=28.400 | | Etotal =-21039.607 grad(E)=8.743 E(BOND)=810.210 E(ANGL)=365.609 | | E(DIHE)=2873.714 E(IMPR)=76.561 E(VDW )=1690.684 E(ELEC)=-26923.943 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=57.293 | | 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)=149.271 E(kin)=33.869 temperature=1.924 | | Etotal =122.450 grad(E)=0.759 E(BOND)=23.390 E(ANGL)=21.122 | | E(DIHE)=5.806 E(IMPR)=3.919 E(VDW )=18.018 E(ELEC)=89.627 | | E(HARM)=0.000 E(CDIH)=0.841 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 791754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20774.128 E(kin)=446.645 temperature=25.375 | | Etotal =-21220.773 grad(E)=7.578 E(BOND)=820.694 E(ANGL)=327.488 | | E(DIHE)=2869.718 E(IMPR)=73.715 E(VDW )=1864.490 E(ELEC)=-27243.275 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=56.820 | | 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)=-20752.596 E(kin)=446.434 temperature=25.363 | | Etotal =-21199.030 grad(E)=7.867 E(BOND)=794.031 E(ANGL)=339.040 | | E(DIHE)=2866.176 E(IMPR)=72.421 E(VDW )=1808.219 E(ELEC)=-27146.282 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=58.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.354 E(kin)=9.349 temperature=0.531 | | Etotal =14.370 grad(E)=0.293 E(BOND)=16.527 E(ANGL)=7.295 | | E(DIHE)=1.947 E(IMPR)=1.827 E(VDW )=39.268 E(ELEC)=54.513 | | E(HARM)=0.000 E(CDIH)=0.984 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20646.158 E(kin)=473.160 temperature=26.882 | | Etotal =-21119.319 grad(E)=8.305 E(BOND)=802.120 E(ANGL)=352.324 | | E(DIHE)=2869.945 E(IMPR)=74.491 E(VDW )=1749.451 E(ELEC)=-27035.113 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=57.880 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.197 E(kin)=36.490 temperature=2.073 | | Etotal =118.128 grad(E)=0.723 E(BOND)=21.807 E(ANGL)=20.643 | | E(DIHE)=5.741 E(IMPR)=3.692 E(VDW )=66.234 E(ELEC)=133.645 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.903 | | 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 792770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20779.291 E(kin)=446.210 temperature=25.351 | | Etotal =-21225.501 grad(E)=7.594 E(BOND)=805.073 E(ANGL)=332.629 | | E(DIHE)=2871.768 E(IMPR)=70.459 E(VDW )=1819.388 E(ELEC)=-27189.554 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=55.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20781.522 E(kin)=440.703 temperature=25.038 | | Etotal =-21222.226 grad(E)=7.743 E(BOND)=791.264 E(ANGL)=337.760 | | E(DIHE)=2872.434 E(IMPR)=72.402 E(VDW )=1849.331 E(ELEC)=-27210.146 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=56.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.713 E(kin)=6.493 temperature=0.369 | | Etotal =6.581 grad(E)=0.188 E(BOND)=15.921 E(ANGL)=5.779 | | E(DIHE)=2.108 E(IMPR)=2.254 E(VDW )=15.603 E(ELEC)=20.896 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=1.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20691.280 E(kin)=462.341 temperature=26.267 | | Etotal =-21153.621 grad(E)=8.118 E(BOND)=798.502 E(ANGL)=347.470 | | E(DIHE)=2870.775 E(IMPR)=73.795 E(VDW )=1782.745 E(ELEC)=-27093.457 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=57.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.252 E(kin)=33.702 temperature=1.915 | | Etotal =108.030 grad(E)=0.656 E(BOND)=20.681 E(ANGL)=18.503 | | E(DIHE)=4.983 E(IMPR)=3.428 E(VDW )=72.268 E(ELEC)=137.335 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20739.364 E(kin)=424.662 temperature=24.126 | | Etotal =-21164.027 grad(E)=8.225 E(BOND)=803.747 E(ANGL)=355.243 | | E(DIHE)=2865.367 E(IMPR)=76.185 E(VDW )=1776.011 E(ELEC)=-27105.220 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=57.060 | | 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)=-20763.915 E(kin)=434.990 temperature=24.713 | | Etotal =-21198.904 grad(E)=7.824 E(BOND)=793.080 E(ANGL)=342.726 | | E(DIHE)=2870.528 E(IMPR)=73.714 E(VDW )=1797.159 E(ELEC)=-27140.103 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=56.028 | | 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)=11.472 E(kin)=4.883 temperature=0.277 | | Etotal =14.218 grad(E)=0.150 E(BOND)=15.490 E(ANGL)=5.249 | | E(DIHE)=2.150 E(IMPR)=1.769 E(VDW )=12.179 E(ELEC)=22.673 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.837 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20709.438 E(kin)=455.503 temperature=25.879 | | Etotal =-21164.942 grad(E)=8.044 E(BOND)=797.146 E(ANGL)=346.284 | | E(DIHE)=2870.713 E(IMPR)=73.775 E(VDW )=1786.348 E(ELEC)=-27105.119 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=56.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.925 E(kin)=31.593 temperature=1.795 | | Etotal =95.854 grad(E)=0.587 E(BOND)=19.654 E(ANGL)=16.367 | | E(DIHE)=4.448 E(IMPR)=3.098 E(VDW )=63.190 E(ELEC)=121.170 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=1.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73733 -13.12884 -5.36685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21164.027 grad(E)=8.225 E(BOND)=803.747 E(ANGL)=355.243 | | E(DIHE)=2865.367 E(IMPR)=76.185 E(VDW )=1776.011 E(ELEC)=-27105.220 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=57.060 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21172.130 grad(E)=7.983 E(BOND)=800.121 E(ANGL)=351.952 | | E(DIHE)=2865.326 E(IMPR)=75.455 E(VDW )=1775.864 E(ELEC)=-27105.463 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=57.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21234.120 grad(E)=5.949 E(BOND)=771.698 E(ANGL)=327.373 | | E(DIHE)=2865.006 E(IMPR)=70.425 E(VDW )=1774.621 E(ELEC)=-27107.650 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=56.881 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.169 grad(E)=4.558 E(BOND)=732.997 E(ANGL)=306.071 | | E(DIHE)=2864.527 E(IMPR)=70.479 E(VDW )=1772.012 E(ELEC)=-27113.446 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=56.490 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21322.711 grad(E)=6.978 E(BOND)=709.977 E(ANGL)=300.041 | | E(DIHE)=2864.556 E(IMPR)=83.631 E(VDW )=1769.392 E(ELEC)=-27114.047 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=56.094 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21330.866 grad(E)=4.234 E(BOND)=715.661 E(ANGL)=301.448 | | E(DIHE)=2864.502 E(IMPR)=67.217 E(VDW )=1770.261 E(ELEC)=-27113.838 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=56.228 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.899 grad(E)=2.409 E(BOND)=700.163 E(ANGL)=292.255 | | E(DIHE)=2864.653 E(IMPR)=61.509 E(VDW )=1768.040 E(ELEC)=-27113.003 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=55.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21367.117 grad(E)=2.926 E(BOND)=697.507 E(ANGL)=289.808 | | E(DIHE)=2864.800 E(IMPR)=63.013 E(VDW )=1767.005 E(ELEC)=-27112.572 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=55.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.800 grad(E)=3.757 E(BOND)=692.273 E(ANGL)=285.140 | | E(DIHE)=2864.553 E(IMPR)=65.257 E(VDW )=1764.699 E(ELEC)=-27112.880 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=55.645 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21379.635 grad(E)=2.593 E(BOND)=693.036 E(ANGL)=285.992 | | E(DIHE)=2864.583 E(IMPR)=61.038 E(VDW )=1765.312 E(ELEC)=-27112.794 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=55.685 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.654 grad(E)=2.080 E(BOND)=688.383 E(ANGL)=282.372 | | E(DIHE)=2864.601 E(IMPR)=59.689 E(VDW )=1763.598 E(ELEC)=-27114.490 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=55.635 | | 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= 0.0001 ----------------------- | Etotal =-21394.178 grad(E)=2.814 E(BOND)=687.258 E(ANGL)=281.265 | | E(DIHE)=2864.649 E(IMPR)=61.915 E(VDW )=1762.828 E(ELEC)=-27115.301 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=55.618 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21411.698 grad(E)=2.177 E(BOND)=684.110 E(ANGL)=277.327 | | E(DIHE)=2864.831 E(IMPR)=59.120 E(VDW )=1760.113 E(ELEC)=-27120.420 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=55.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21412.465 grad(E)=2.640 E(BOND)=684.327 E(ANGL)=276.935 | | E(DIHE)=2864.916 E(IMPR)=60.359 E(VDW )=1759.490 E(ELEC)=-27121.732 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=55.597 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21422.518 grad(E)=3.504 E(BOND)=684.136 E(ANGL)=273.982 | | E(DIHE)=2865.372 E(IMPR)=64.513 E(VDW )=1756.662 E(ELEC)=-27130.334 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=55.568 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-21424.163 grad(E)=2.447 E(BOND)=683.415 E(ANGL)=274.319 | | E(DIHE)=2865.225 E(IMPR)=60.365 E(VDW )=1757.359 E(ELEC)=-27127.999 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=55.569 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21438.831 grad(E)=1.709 E(BOND)=683.393 E(ANGL)=271.401 | | E(DIHE)=2865.739 E(IMPR)=57.738 E(VDW )=1755.330 E(ELEC)=-27135.484 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=55.533 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-21442.758 grad(E)=2.381 E(BOND)=686.453 E(ANGL)=270.708 | | E(DIHE)=2866.293 E(IMPR)=58.663 E(VDW )=1753.898 E(ELEC)=-27141.808 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=55.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21463.005 grad(E)=2.091 E(BOND)=688.742 E(ANGL)=268.095 | | E(DIHE)=2866.143 E(IMPR)=58.549 E(VDW )=1750.996 E(ELEC)=-27158.833 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=55.725 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21463.470 grad(E)=2.423 E(BOND)=690.181 E(ANGL)=268.450 | | E(DIHE)=2866.164 E(IMPR)=59.538 E(VDW )=1750.624 E(ELEC)=-27161.816 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=55.770 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21469.437 grad(E)=4.801 E(BOND)=697.830 E(ANGL)=267.821 | | E(DIHE)=2866.136 E(IMPR)=68.706 E(VDW )=1748.176 E(ELEC)=-27182.441 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=56.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21475.570 grad(E)=2.619 E(BOND)=692.565 E(ANGL)=267.175 | | E(DIHE)=2866.096 E(IMPR)=59.644 E(VDW )=1748.933 E(ELEC)=-27173.895 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=56.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21483.409 grad(E)=2.661 E(BOND)=696.951 E(ANGL)=265.494 | | E(DIHE)=2866.480 E(IMPR)=60.226 E(VDW )=1747.744 E(ELEC)=-27184.829 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=56.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21484.520 grad(E)=1.845 E(BOND)=695.055 E(ANGL)=265.584 | | E(DIHE)=2866.365 E(IMPR)=58.146 E(VDW )=1747.977 E(ELEC)=-27181.989 | | E(HARM)=0.000 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=56.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21490.760 grad(E)=1.228 E(BOND)=694.937 E(ANGL)=264.317 | | E(DIHE)=2866.629 E(IMPR)=56.604 E(VDW )=1747.417 E(ELEC)=-27185.113 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=56.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21491.999 grad(E)=1.637 E(BOND)=695.679 E(ANGL)=263.962 | | E(DIHE)=2866.854 E(IMPR)=57.113 E(VDW )=1747.106 E(ELEC)=-27187.251 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=56.674 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.389 grad(E)=2.007 E(BOND)=693.791 E(ANGL)=262.672 | | E(DIHE)=2866.793 E(IMPR)=57.459 E(VDW )=1746.497 E(ELEC)=-27190.126 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=56.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21498.433 grad(E)=2.183 E(BOND)=693.717 E(ANGL)=262.628 | | E(DIHE)=2866.790 E(IMPR)=57.835 E(VDW )=1746.454 E(ELEC)=-27190.385 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=56.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.871 grad(E)=1.403 E(BOND)=691.782 E(ANGL)=262.527 | | E(DIHE)=2866.380 E(IMPR)=55.768 E(VDW )=1746.000 E(ELEC)=-27193.874 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=56.741 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.776 grad(E)=1.781 E(BOND)=691.654 E(ANGL)=263.004 | | E(DIHE)=2866.220 E(IMPR)=56.318 E(VDW )=1745.899 E(ELEC)=-27195.446 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=56.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.016 grad(E)=1.290 E(BOND)=688.715 E(ANGL)=262.926 | | E(DIHE)=2865.986 E(IMPR)=55.592 E(VDW )=1745.961 E(ELEC)=-27199.759 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=56.751 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.983 grad(E)=1.706 E(BOND)=688.317 E(ANGL)=263.444 | | E(DIHE)=2865.897 E(IMPR)=56.486 E(VDW )=1746.103 E(ELEC)=-27201.821 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=56.758 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.559 grad(E)=3.009 E(BOND)=686.908 E(ANGL)=264.132 | | E(DIHE)=2865.319 E(IMPR)=60.648 E(VDW )=1747.102 E(ELEC)=-27207.148 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=56.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21521.655 grad(E)=1.470 E(BOND)=686.753 E(ANGL)=263.440 | | E(DIHE)=2865.559 E(IMPR)=56.261 E(VDW )=1746.581 E(ELEC)=-27204.764 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=56.756 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.421 grad(E)=1.138 E(BOND)=685.295 E(ANGL)=262.900 | | E(DIHE)=2865.329 E(IMPR)=55.803 E(VDW )=1747.089 E(ELEC)=-27207.219 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=56.699 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21527.231 grad(E)=1.597 E(BOND)=684.922 E(ANGL)=262.930 | | E(DIHE)=2865.202 E(IMPR)=56.655 E(VDW )=1747.456 E(ELEC)=-27208.726 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=56.669 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21532.167 grad(E)=2.143 E(BOND)=684.448 E(ANGL)=262.194 | | E(DIHE)=2865.003 E(IMPR)=57.753 E(VDW )=1748.573 E(ELEC)=-27214.332 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=56.486 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21532.232 grad(E)=1.916 E(BOND)=684.406 E(ANGL)=262.206 | | E(DIHE)=2865.020 E(IMPR)=57.242 E(VDW )=1748.444 E(ELEC)=-27213.757 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=56.503 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.582 grad(E)=1.198 E(BOND)=685.095 E(ANGL)=261.782 | | E(DIHE)=2864.904 E(IMPR)=56.051 E(VDW )=1749.708 E(ELEC)=-27220.161 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=56.282 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21539.079 grad(E)=1.481 E(BOND)=685.773 E(ANGL)=261.947 | | E(DIHE)=2864.872 E(IMPR)=56.603 E(VDW )=1750.238 E(ELEC)=-27222.511 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.603 grad(E)=1.149 E(BOND)=686.871 E(ANGL)=262.017 | | E(DIHE)=2864.876 E(IMPR)=55.663 E(VDW )=1751.650 E(ELEC)=-27229.315 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=55.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21545.396 grad(E)=1.581 E(BOND)=688.071 E(ANGL)=262.435 | | E(DIHE)=2864.908 E(IMPR)=56.260 E(VDW )=1752.502 E(ELEC)=-27233.033 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=55.836 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21548.870 grad(E)=2.350 E(BOND)=690.463 E(ANGL)=262.540 | | E(DIHE)=2865.008 E(IMPR)=57.771 E(VDW )=1755.327 E(ELEC)=-27242.950 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=55.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21549.753 grad(E)=1.543 E(BOND)=689.361 E(ANGL)=262.291 | | E(DIHE)=2864.967 E(IMPR)=55.998 E(VDW )=1754.401 E(ELEC)=-27239.881 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=55.614 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.446 grad(E)=1.132 E(BOND)=690.405 E(ANGL)=261.442 | | E(DIHE)=2864.934 E(IMPR)=55.432 E(VDW )=1756.416 E(ELEC)=-27245.994 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=55.436 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21554.533 grad(E)=1.286 E(BOND)=690.729 E(ANGL)=261.407 | | E(DIHE)=2864.939 E(IMPR)=55.691 E(VDW )=1756.749 E(ELEC)=-27246.943 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=55.410 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.001 grad(E)=0.913 E(BOND)=691.119 E(ANGL)=259.877 | | E(DIHE)=2864.942 E(IMPR)=55.237 E(VDW )=1758.415 E(ELEC)=-27251.432 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=55.270 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21559.602 grad(E)=1.217 E(BOND)=691.876 E(ANGL)=259.408 | | E(DIHE)=2864.975 E(IMPR)=55.732 E(VDW )=1759.347 E(ELEC)=-27253.777 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=55.202 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21561.979 grad(E)=2.250 E(BOND)=692.268 E(ANGL)=258.540 | | E(DIHE)=2864.805 E(IMPR)=57.900 E(VDW )=1761.878 E(ELEC)=-27259.921 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=54.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21562.680 grad(E)=1.471 E(BOND)=691.869 E(ANGL)=258.634 | | E(DIHE)=2864.850 E(IMPR)=56.246 E(VDW )=1761.030 E(ELEC)=-27257.942 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=55.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.023 grad(E)=1.103 E(BOND)=691.947 E(ANGL)=258.528 | | E(DIHE)=2864.740 E(IMPR)=55.871 E(VDW )=1762.693 E(ELEC)=-27262.221 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=54.837 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21566.048 grad(E)=1.199 E(BOND)=692.017 E(ANGL)=258.560 | | E(DIHE)=2864.733 E(IMPR)=56.007 E(VDW )=1762.856 E(ELEC)=-27262.622 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=54.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21569.486 grad(E)=0.864 E(BOND)=691.022 E(ANGL)=258.221 | | E(DIHE)=2864.749 E(IMPR)=55.370 E(VDW )=1763.993 E(ELEC)=-27265.213 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=54.761 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.839 grad(E)=1.248 E(BOND)=690.634 E(ANGL)=258.356 | | E(DIHE)=2864.803 E(IMPR)=55.765 E(VDW )=1765.373 E(ELEC)=-27268.134 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=54.704 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21573.225 grad(E)=1.984 E(BOND)=689.366 E(ANGL)=257.886 | | E(DIHE)=2864.711 E(IMPR)=56.523 E(VDW )=1767.961 E(ELEC)=-27272.366 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=54.773 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21574.029 grad(E)=1.254 E(BOND)=689.447 E(ANGL)=257.810 | | E(DIHE)=2864.732 E(IMPR)=55.309 E(VDW )=1767.056 E(ELEC)=-27270.957 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=54.746 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.398 grad(E)=1.312 E(BOND)=688.325 E(ANGL)=256.904 | | E(DIHE)=2864.634 E(IMPR)=55.412 E(VDW )=1768.949 E(ELEC)=-27273.444 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=54.874 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21576.566 grad(E)=1.011 E(BOND)=688.427 E(ANGL)=257.005 | | E(DIHE)=2864.650 E(IMPR)=54.975 E(VDW )=1768.548 E(ELEC)=-27272.937 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=54.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.872 grad(E)=0.742 E(BOND)=687.798 E(ANGL)=256.447 | | E(DIHE)=2864.652 E(IMPR)=54.707 E(VDW )=1769.655 E(ELEC)=-27274.954 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=54.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.318 grad(E)=1.038 E(BOND)=687.695 E(ANGL)=256.285 | | E(DIHE)=2864.664 E(IMPR)=55.049 E(VDW )=1770.427 E(ELEC)=-27276.310 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=55.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.969 grad(E)=1.551 E(BOND)=688.223 E(ANGL)=256.324 | | E(DIHE)=2864.780 E(IMPR)=55.824 E(VDW )=1772.376 E(ELEC)=-27281.472 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=55.146 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21581.283 grad(E)=1.068 E(BOND)=687.944 E(ANGL)=256.226 | | E(DIHE)=2864.742 E(IMPR)=55.056 E(VDW )=1771.805 E(ELEC)=-27279.999 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=55.103 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.034 grad(E)=0.764 E(BOND)=688.397 E(ANGL)=256.160 | | E(DIHE)=2864.641 E(IMPR)=54.728 E(VDW )=1773.166 E(ELEC)=-27284.134 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=55.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21584.558 grad(E)=1.057 E(BOND)=689.126 E(ANGL)=256.391 | | E(DIHE)=2864.583 E(IMPR)=55.044 E(VDW )=1774.117 E(ELEC)=-27286.886 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=55.213 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21585.610 grad(E)=2.134 E(BOND)=690.246 E(ANGL)=255.951 | | E(DIHE)=2864.432 E(IMPR)=57.082 E(VDW )=1776.585 E(ELEC)=-27292.962 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=55.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.473 grad(E)=1.204 E(BOND)=689.609 E(ANGL)=255.997 | | E(DIHE)=2864.488 E(IMPR)=55.338 E(VDW )=1775.567 E(ELEC)=-27290.524 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=55.165 | | 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= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-21588.954 grad(E)=0.701 E(BOND)=690.161 E(ANGL)=255.489 | | E(DIHE)=2864.503 E(IMPR)=54.768 E(VDW )=1777.045 E(ELEC)=-27293.923 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=55.060 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.192 grad(E)=0.857 E(BOND)=690.654 E(ANGL)=255.438 | | E(DIHE)=2864.515 E(IMPR)=54.867 E(VDW )=1777.692 E(ELEC)=-27295.348 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=55.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.283 grad(E)=0.638 E(BOND)=690.922 E(ANGL)=255.173 | | E(DIHE)=2864.514 E(IMPR)=54.516 E(VDW )=1778.753 E(ELEC)=-27298.135 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=54.984 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.045 grad(E)=0.952 E(BOND)=691.723 E(ANGL)=255.233 | | E(DIHE)=2864.531 E(IMPR)=54.641 E(VDW )=1779.942 E(ELEC)=-27301.112 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=54.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-21593.569 grad(E)=1.653 E(BOND)=693.467 E(ANGL)=255.204 | | E(DIHE)=2864.363 E(IMPR)=55.743 E(VDW )=1782.299 E(ELEC)=-27307.730 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=54.969 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21593.992 grad(E)=1.087 E(BOND)=692.749 E(ANGL)=255.099 | | E(DIHE)=2864.411 E(IMPR)=54.801 E(VDW )=1781.525 E(ELEC)=-27305.629 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=54.962 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.093 grad(E)=0.855 E(BOND)=693.311 E(ANGL)=254.808 | | E(DIHE)=2864.381 E(IMPR)=54.763 E(VDW )=1783.180 E(ELEC)=-27309.620 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=54.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.106 grad(E)=0.924 E(BOND)=693.398 E(ANGL)=254.808 | | E(DIHE)=2864.379 E(IMPR)=54.855 E(VDW )=1783.328 E(ELEC)=-27309.964 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=54.987 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.162 grad(E)=0.692 E(BOND)=692.602 E(ANGL)=254.603 | | E(DIHE)=2864.481 E(IMPR)=54.355 E(VDW )=1784.755 E(ELEC)=-27311.999 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=54.978 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21598.442 grad(E)=0.939 E(BOND)=692.392 E(ANGL)=254.630 | | E(DIHE)=2864.544 E(IMPR)=54.505 E(VDW )=1785.539 E(ELEC)=-27313.073 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=54.976 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.749 grad(E)=1.556 E(BOND)=690.813 E(ANGL)=254.757 | | E(DIHE)=2864.638 E(IMPR)=54.950 E(VDW )=1788.048 E(ELEC)=-27315.906 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=54.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21600.063 grad(E)=1.042 E(BOND)=691.158 E(ANGL)=254.634 | | E(DIHE)=2864.605 E(IMPR)=54.352 E(VDW )=1787.263 E(ELEC)=-27315.041 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=54.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.816 grad(E)=0.728 E(BOND)=690.136 E(ANGL)=254.749 | | E(DIHE)=2864.693 E(IMPR)=53.833 E(VDW )=1789.114 E(ELEC)=-27317.312 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=54.962 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21601.828 grad(E)=0.787 E(BOND)=690.078 E(ANGL)=254.782 | | E(DIHE)=2864.702 E(IMPR)=53.868 E(VDW )=1789.281 E(ELEC)=-27317.512 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=54.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.280 grad(E)=0.564 E(BOND)=689.855 E(ANGL)=254.959 | | E(DIHE)=2864.749 E(IMPR)=53.549 E(VDW )=1790.395 E(ELEC)=-27319.821 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=54.987 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.646 grad(E)=0.797 E(BOND)=689.918 E(ANGL)=255.274 | | E(DIHE)=2864.795 E(IMPR)=53.640 E(VDW )=1791.326 E(ELEC)=-27321.697 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=55.010 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21604.715 grad(E)=1.235 E(BOND)=689.732 E(ANGL)=255.523 | | E(DIHE)=2864.904 E(IMPR)=54.152 E(VDW )=1793.501 E(ELEC)=-27325.661 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=55.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21604.934 grad(E)=0.842 E(BOND)=689.686 E(ANGL)=255.387 | | E(DIHE)=2864.869 E(IMPR)=53.656 E(VDW )=1792.855 E(ELEC)=-27324.505 | | E(HARM)=0.000 E(CDIH)=8.080 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.499 grad(E)=0.666 E(BOND)=689.428 E(ANGL)=255.189 | | E(DIHE)=2865.013 E(IMPR)=53.490 E(VDW )=1794.472 E(ELEC)=-27327.150 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=55.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21606.576 grad(E)=0.817 E(BOND)=689.446 E(ANGL)=255.201 | | E(DIHE)=2865.055 E(IMPR)=53.624 E(VDW )=1794.927 E(ELEC)=-27327.877 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=55.038 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21608.087 grad(E)=0.931 E(BOND)=689.791 E(ANGL)=254.659 | | E(DIHE)=2865.070 E(IMPR)=53.797 E(VDW )=1796.950 E(ELEC)=-27331.339 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=55.012 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.088 grad(E)=0.911 E(BOND)=689.777 E(ANGL)=254.666 | | E(DIHE)=2865.070 E(IMPR)=53.773 E(VDW )=1796.906 E(ELEC)=-27331.266 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=55.012 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.519 grad(E)=0.846 E(BOND)=690.739 E(ANGL)=254.281 | | E(DIHE)=2864.895 E(IMPR)=53.907 E(VDW )=1798.885 E(ELEC)=-27335.250 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=55.005 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.523 grad(E)=0.801 E(BOND)=690.674 E(ANGL)=254.290 | | E(DIHE)=2864.904 E(IMPR)=53.853 E(VDW )=1798.782 E(ELEC)=-27335.046 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=55.005 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.954 grad(E)=0.629 E(BOND)=691.594 E(ANGL)=254.418 | | E(DIHE)=2864.789 E(IMPR)=53.617 E(VDW )=1800.261 E(ELEC)=-27338.737 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=55.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.086 grad(E)=0.824 E(BOND)=692.081 E(ANGL)=254.550 | | E(DIHE)=2864.747 E(IMPR)=53.761 E(VDW )=1800.881 E(ELEC)=-27340.249 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=55.031 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21611.888 grad(E)=1.283 E(BOND)=693.145 E(ANGL)=254.951 | | E(DIHE)=2864.801 E(IMPR)=54.132 E(VDW )=1803.215 E(ELEC)=-27345.313 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=55.069 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.137 grad(E)=0.819 E(BOND)=692.712 E(ANGL)=254.767 | | E(DIHE)=2864.782 E(IMPR)=53.655 E(VDW )=1802.441 E(ELEC)=-27343.657 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=55.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.494 grad(E)=0.530 E(BOND)=692.891 E(ANGL)=254.721 | | E(DIHE)=2864.845 E(IMPR)=53.338 E(VDW )=1804.145 E(ELEC)=-27346.534 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.635 grad(E)=0.674 E(BOND)=693.107 E(ANGL)=254.783 | | E(DIHE)=2864.878 E(IMPR)=53.410 E(VDW )=1804.909 E(ELEC)=-27347.799 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=55.070 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21615.106 grad(E)=0.484 E(BOND)=692.885 E(ANGL)=254.354 | | E(DIHE)=2864.697 E(IMPR)=53.390 E(VDW )=1806.596 E(ELEC)=-27350.028 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=55.010 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.492 grad(E)=0.686 E(BOND)=693.008 E(ANGL)=254.205 | | E(DIHE)=2864.552 E(IMPR)=53.624 E(VDW )=1808.037 E(ELEC)=-27351.883 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=54.962 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21616.702 grad(E)=1.176 E(BOND)=692.904 E(ANGL)=253.936 | | E(DIHE)=2864.791 E(IMPR)=54.095 E(VDW )=1811.308 E(ELEC)=-27356.688 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=54.819 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.870 grad(E)=0.854 E(BOND)=692.800 E(ANGL)=253.928 | | E(DIHE)=2864.726 E(IMPR)=53.729 E(VDW )=1810.450 E(ELEC)=-27355.450 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=54.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.803 grad(E)=0.973 E(BOND)=692.916 E(ANGL)=254.056 | | E(DIHE)=2865.007 E(IMPR)=53.636 E(VDW )=1813.018 E(ELEC)=-27359.330 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=54.760 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21617.911 grad(E)=0.707 E(BOND)=692.824 E(ANGL)=253.985 | | E(DIHE)=2864.937 E(IMPR)=53.441 E(VDW )=1812.386 E(ELEC)=-27358.387 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=54.782 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.945 grad(E)=0.507 E(BOND)=692.630 E(ANGL)=253.847 | | E(DIHE)=2865.038 E(IMPR)=53.337 E(VDW )=1813.782 E(ELEC)=-27360.366 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=54.749 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21619.205 grad(E)=0.717 E(BOND)=692.635 E(ANGL)=253.837 | | E(DIHE)=2865.127 E(IMPR)=53.534 E(VDW )=1814.928 E(ELEC)=-27361.964 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=54.723 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21619.956 grad(E)=1.107 E(BOND)=692.354 E(ANGL)=253.379 | | E(DIHE)=2865.158 E(IMPR)=53.991 E(VDW )=1817.537 E(ELEC)=-27364.978 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=54.688 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21620.116 grad(E)=0.751 E(BOND)=692.369 E(ANGL)=253.467 | | E(DIHE)=2865.147 E(IMPR)=53.603 E(VDW )=1816.760 E(ELEC)=-27364.090 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=54.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.149 grad(E)=0.590 E(BOND)=692.138 E(ANGL)=253.147 | | E(DIHE)=2865.055 E(IMPR)=53.489 E(VDW )=1818.585 E(ELEC)=-27366.210 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=54.676 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.168 grad(E)=0.671 E(BOND)=692.133 E(ANGL)=253.118 | | E(DIHE)=2865.042 E(IMPR)=53.555 E(VDW )=1818.870 E(ELEC)=-27366.538 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=54.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.314 grad(E)=0.498 E(BOND)=691.992 E(ANGL)=252.988 | | E(DIHE)=2864.977 E(IMPR)=53.213 E(VDW )=1820.575 E(ELEC)=-27368.755 | | E(HARM)=0.000 E(CDIH)=8.025 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.481 grad(E)=0.679 E(BOND)=692.046 E(ANGL)=253.010 | | E(DIHE)=2864.945 E(IMPR)=53.237 E(VDW )=1821.535 E(ELEC)=-27369.984 | | E(HARM)=0.000 E(CDIH)=8.058 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21623.389 grad(E)=0.979 E(BOND)=692.655 E(ANGL)=253.278 | | E(DIHE)=2864.857 E(IMPR)=53.488 E(VDW )=1824.219 E(ELEC)=-27374.542 | | E(HARM)=0.000 E(CDIH)=7.958 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21623.485 grad(E)=0.731 E(BOND)=692.450 E(ANGL)=253.169 | | E(DIHE)=2864.876 E(IMPR)=53.242 E(VDW )=1823.580 E(ELEC)=-27373.470 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=54.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.610 grad(E)=0.581 E(BOND)=693.025 E(ANGL)=253.104 | | E(DIHE)=2864.748 E(IMPR)=53.303 E(VDW )=1825.634 E(ELEC)=-27377.058 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=54.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.627 grad(E)=0.654 E(BOND)=693.141 E(ANGL)=253.118 | | E(DIHE)=2864.732 E(IMPR)=53.383 E(VDW )=1825.922 E(ELEC)=-27377.554 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=54.740 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.636 grad(E)=0.699 E(BOND)=693.513 E(ANGL)=252.588 | | E(DIHE)=2864.742 E(IMPR)=53.443 E(VDW )=1827.710 E(ELEC)=-27380.378 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=54.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.647 grad(E)=0.777 E(BOND)=693.580 E(ANGL)=252.542 | | E(DIHE)=2864.744 E(IMPR)=53.510 E(VDW )=1827.922 E(ELEC)=-27380.707 | | E(HARM)=0.000 E(CDIH)=7.969 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.514 grad(E)=0.720 E(BOND)=694.131 E(ANGL)=252.146 | | E(DIHE)=2864.727 E(IMPR)=53.355 E(VDW )=1829.863 E(ELEC)=-27383.701 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=54.837 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.534 grad(E)=0.619 E(BOND)=694.033 E(ANGL)=252.180 | | E(DIHE)=2864.728 E(IMPR)=53.294 E(VDW )=1829.609 E(ELEC)=-27383.314 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=54.831 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.371 grad(E)=0.468 E(BOND)=694.089 E(ANGL)=252.005 | | E(DIHE)=2864.624 E(IMPR)=53.249 E(VDW )=1830.589 E(ELEC)=-27384.870 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=54.844 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.624 grad(E)=0.697 E(BOND)=694.301 E(ANGL)=251.934 | | E(DIHE)=2864.534 E(IMPR)=53.451 E(VDW )=1831.511 E(ELEC)=-27386.310 | | E(HARM)=0.000 E(CDIH)=8.099 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21628.302 grad(E)=1.002 E(BOND)=694.655 E(ANGL)=251.932 | | E(DIHE)=2864.487 E(IMPR)=53.793 E(VDW )=1833.387 E(ELEC)=-27389.400 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=54.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.416 grad(E)=0.702 E(BOND)=694.509 E(ANGL)=251.900 | | E(DIHE)=2864.498 E(IMPR)=53.493 E(VDW )=1832.867 E(ELEC)=-27388.555 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=54.849 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.448 grad(E)=0.471 E(BOND)=694.597 E(ANGL)=251.918 | | E(DIHE)=2864.535 E(IMPR)=53.372 E(VDW )=1834.206 E(ELEC)=-27390.827 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=54.807 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.554 grad(E)=0.602 E(BOND)=694.731 E(ANGL)=251.987 | | E(DIHE)=2864.553 E(IMPR)=53.492 E(VDW )=1834.801 E(ELEC)=-27391.820 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21630.656 grad(E)=0.429 E(BOND)=694.281 E(ANGL)=252.203 | | E(DIHE)=2864.342 E(IMPR)=53.206 E(VDW )=1836.212 E(ELEC)=-27393.592 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=54.728 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21630.775 grad(E)=0.560 E(BOND)=694.202 E(ANGL)=252.382 | | E(DIHE)=2864.253 E(IMPR)=53.223 E(VDW )=1836.859 E(ELEC)=-27394.387 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=54.701 | | 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= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21631.787 grad(E)=0.705 E(BOND)=693.088 E(ANGL)=252.491 | | E(DIHE)=2863.973 E(IMPR)=53.250 E(VDW )=1838.764 E(ELEC)=-27395.998 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=54.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.789 grad(E)=0.677 E(BOND)=693.119 E(ANGL)=252.477 | | E(DIHE)=2863.984 E(IMPR)=53.233 E(VDW )=1838.687 E(ELEC)=-27395.934 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=54.659 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.016 grad(E)=1.173 E(BOND)=692.778 E(ANGL)=252.570 | | E(DIHE)=2863.896 E(IMPR)=53.762 E(VDW )=1840.533 E(ELEC)=-27398.185 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=54.659 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21632.360 grad(E)=0.592 E(BOND)=692.863 E(ANGL)=252.492 | | E(DIHE)=2863.932 E(IMPR)=53.202 E(VDW )=1839.721 E(ELEC)=-27397.205 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=54.659 | | 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= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.052 grad(E)=0.414 E(BOND)=692.873 E(ANGL)=252.364 | | E(DIHE)=2863.972 E(IMPR)=53.156 E(VDW )=1840.502 E(ELEC)=-27398.572 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=54.685 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.393 grad(E)=0.557 E(BOND)=693.100 E(ANGL)=252.332 | | E(DIHE)=2864.031 E(IMPR)=53.290 E(VDW )=1841.568 E(ELEC)=-27400.408 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=54.722 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21634.228 grad(E)=0.744 E(BOND)=693.420 E(ANGL)=252.196 | | E(DIHE)=2863.849 E(IMPR)=53.487 E(VDW )=1843.162 E(ELEC)=-27403.140 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=54.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.233 grad(E)=0.686 E(BOND)=693.381 E(ANGL)=252.196 | | E(DIHE)=2863.863 E(IMPR)=53.431 E(VDW )=1843.039 E(ELEC)=-27402.933 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=54.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.021 grad(E)=0.634 E(BOND)=693.626 E(ANGL)=252.009 | | E(DIHE)=2863.728 E(IMPR)=53.328 E(VDW )=1844.527 E(ELEC)=-27405.093 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=54.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.024 grad(E)=0.595 E(BOND)=693.601 E(ANGL)=252.013 | | E(DIHE)=2863.736 E(IMPR)=53.305 E(VDW )=1844.438 E(ELEC)=-27404.965 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=54.850 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.818 grad(E)=0.451 E(BOND)=693.687 E(ANGL)=251.793 | | E(DIHE)=2863.737 E(IMPR)=53.076 E(VDW )=1845.471 E(ELEC)=-27406.397 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=54.859 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.923 grad(E)=0.611 E(BOND)=693.805 E(ANGL)=251.726 | | E(DIHE)=2863.741 E(IMPR)=53.129 E(VDW )=1846.013 E(ELEC)=-27407.137 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=54.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21636.763 grad(E)=0.668 E(BOND)=694.333 E(ANGL)=251.536 | | E(DIHE)=2863.694 E(IMPR)=53.063 E(VDW )=1847.501 E(ELEC)=-27409.660 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=54.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.767 grad(E)=0.625 E(BOND)=694.287 E(ANGL)=251.538 | | E(DIHE)=2863.697 E(IMPR)=53.037 E(VDW )=1847.407 E(ELEC)=-27409.504 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=54.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.439 grad(E)=0.697 E(BOND)=695.120 E(ANGL)=251.558 | | E(DIHE)=2863.626 E(IMPR)=53.080 E(VDW )=1848.721 E(ELEC)=-27412.354 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=54.845 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.468 grad(E)=0.570 E(BOND)=694.951 E(ANGL)=251.537 | | E(DIHE)=2863.637 E(IMPR)=52.981 E(VDW )=1848.496 E(ELEC)=-27411.874 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=54.847 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.164 grad(E)=0.526 E(BOND)=695.256 E(ANGL)=251.512 | | E(DIHE)=2863.536 E(IMPR)=53.033 E(VDW )=1849.393 E(ELEC)=-27413.728 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=54.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.190 grad(E)=0.634 E(BOND)=695.364 E(ANGL)=251.528 | | E(DIHE)=2863.513 E(IMPR)=53.118 E(VDW )=1849.606 E(ELEC)=-27414.162 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.779 grad(E)=0.667 E(BOND)=695.269 E(ANGL)=251.377 | | E(DIHE)=2863.441 E(IMPR)=53.312 E(VDW )=1850.680 E(ELEC)=-27415.716 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=54.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.800 grad(E)=0.554 E(BOND)=695.264 E(ANGL)=251.388 | | E(DIHE)=2863.452 E(IMPR)=53.205 E(VDW )=1850.510 E(ELEC)=-27415.475 | | E(HARM)=0.000 E(CDIH)=7.967 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.501 grad(E)=0.384 E(BOND)=694.765 E(ANGL)=251.155 | | E(DIHE)=2863.480 E(IMPR)=53.099 E(VDW )=1851.150 E(ELEC)=-27416.009 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=54.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.764 grad(E)=0.524 E(BOND)=694.401 E(ANGL)=251.015 | | E(DIHE)=2863.515 E(IMPR)=53.158 E(VDW )=1851.863 E(ELEC)=-27416.590 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=54.969 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21640.373 grad(E)=0.835 E(BOND)=694.187 E(ANGL)=250.851 | | E(DIHE)=2863.357 E(IMPR)=53.328 E(VDW )=1852.906 E(ELEC)=-27418.091 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=55.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21640.430 grad(E)=0.636 E(BOND)=694.192 E(ANGL)=250.859 | | E(DIHE)=2863.391 E(IMPR)=53.175 E(VDW )=1852.666 E(ELEC)=-27417.753 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=55.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.081 grad(E)=0.506 E(BOND)=694.127 E(ANGL)=250.861 | | E(DIHE)=2863.290 E(IMPR)=53.044 E(VDW )=1853.419 E(ELEC)=-27419.028 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=55.128 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.081 grad(E)=0.495 E(BOND)=694.125 E(ANGL)=250.859 | | E(DIHE)=2863.292 E(IMPR)=53.038 E(VDW )=1853.403 E(ELEC)=-27419.000 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=55.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.672 grad(E)=0.351 E(BOND)=693.965 E(ANGL)=250.974 | | E(DIHE)=2863.312 E(IMPR)=52.891 E(VDW )=1853.825 E(ELEC)=-27419.813 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=55.151 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.885 grad(E)=0.494 E(BOND)=693.938 E(ANGL)=251.179 | | E(DIHE)=2863.340 E(IMPR)=52.896 E(VDW )=1854.283 E(ELEC)=-27420.675 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=55.179 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-21642.403 grad(E)=0.857 E(BOND)=694.011 E(ANGL)=250.988 | | E(DIHE)=2863.231 E(IMPR)=53.317 E(VDW )=1855.100 E(ELEC)=-27422.098 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=55.193 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21642.476 grad(E)=0.621 E(BOND)=693.945 E(ANGL)=251.008 | | E(DIHE)=2863.258 E(IMPR)=53.085 E(VDW )=1854.884 E(ELEC)=-27421.728 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=55.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.026 grad(E)=0.553 E(BOND)=694.096 E(ANGL)=250.699 | | E(DIHE)=2863.130 E(IMPR)=53.223 E(VDW )=1855.468 E(ELEC)=-27422.678 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=55.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21643.029 grad(E)=0.516 E(BOND)=694.079 E(ANGL)=250.714 | | E(DIHE)=2863.138 E(IMPR)=53.190 E(VDW )=1855.430 E(ELEC)=-27422.617 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=55.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.597 grad(E)=0.354 E(BOND)=694.234 E(ANGL)=250.597 | | E(DIHE)=2863.038 E(IMPR)=53.099 E(VDW )=1855.794 E(ELEC)=-27423.419 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=55.193 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.798 grad(E)=0.476 E(BOND)=694.518 E(ANGL)=250.553 | | E(DIHE)=2862.938 E(IMPR)=53.173 E(VDW )=1856.184 E(ELEC)=-27424.255 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=55.193 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.527 grad(E)=0.476 E(BOND)=694.808 E(ANGL)=250.729 | | E(DIHE)=2862.978 E(IMPR)=53.038 E(VDW )=1856.844 E(ELEC)=-27425.983 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=55.161 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.536 grad(E)=0.532 E(BOND)=694.870 E(ANGL)=250.768 | | E(DIHE)=2862.984 E(IMPR)=53.056 E(VDW )=1856.929 E(ELEC)=-27426.199 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=55.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.844 grad(E)=0.916 E(BOND)=695.396 E(ANGL)=250.781 | | E(DIHE)=2862.954 E(IMPR)=53.373 E(VDW )=1857.607 E(ELEC)=-27427.978 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=55.124 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21645.003 grad(E)=0.546 E(BOND)=695.159 E(ANGL)=250.751 | | E(DIHE)=2862.964 E(IMPR)=53.062 E(VDW )=1857.353 E(ELEC)=-27427.325 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=55.135 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.620 grad(E)=0.384 E(BOND)=695.380 E(ANGL)=250.525 | | E(DIHE)=2862.901 E(IMPR)=52.982 E(VDW )=1857.730 E(ELEC)=-27428.169 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=55.130 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.692 grad(E)=0.501 E(BOND)=695.552 E(ANGL)=250.459 | | E(DIHE)=2862.874 E(IMPR)=53.046 E(VDW )=1857.914 E(ELEC)=-27428.569 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=55.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21646.189 grad(E)=0.634 E(BOND)=695.464 E(ANGL)=250.298 | | E(DIHE)=2862.784 E(IMPR)=53.014 E(VDW )=1858.383 E(ELEC)=-27429.207 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=55.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.199 grad(E)=0.554 E(BOND)=695.461 E(ANGL)=250.310 | | E(DIHE)=2862.794 E(IMPR)=52.972 E(VDW )=1858.325 E(ELEC)=-27429.130 | | E(HARM)=0.000 E(CDIH)=7.907 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.738 grad(E)=0.460 E(BOND)=695.194 E(ANGL)=250.316 | | E(DIHE)=2862.716 E(IMPR)=52.858 E(VDW )=1858.757 E(ELEC)=-27429.691 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=55.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.740 grad(E)=0.490 E(BOND)=695.184 E(ANGL)=250.321 | | E(DIHE)=2862.711 E(IMPR)=52.870 E(VDW )=1858.787 E(ELEC)=-27429.730 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=55.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.229 grad(E)=0.426 E(BOND)=695.045 E(ANGL)=250.457 | | E(DIHE)=2862.700 E(IMPR)=52.810 E(VDW )=1859.138 E(ELEC)=-27430.527 | | E(HARM)=0.000 E(CDIH)=7.880 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.241 grad(E)=0.497 E(BOND)=695.036 E(ANGL)=250.494 | | E(DIHE)=2862.699 E(IMPR)=52.847 E(VDW )=1859.205 E(ELEC)=-27430.675 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.738 grad(E)=0.499 E(BOND)=695.173 E(ANGL)=250.666 | | E(DIHE)=2862.693 E(IMPR)=52.811 E(VDW )=1859.601 E(ELEC)=-27431.893 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=55.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.738 grad(E)=0.495 E(BOND)=695.171 E(ANGL)=250.664 | | E(DIHE)=2862.693 E(IMPR)=52.808 E(VDW )=1859.597 E(ELEC)=-27431.882 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=55.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.327 grad(E)=0.376 E(BOND)=695.162 E(ANGL)=250.591 | | E(DIHE)=2862.598 E(IMPR)=52.675 E(VDW )=1859.996 E(ELEC)=-27432.629 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=55.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21648.348 grad(E)=0.447 E(BOND)=695.190 E(ANGL)=250.594 | | E(DIHE)=2862.578 E(IMPR)=52.703 E(VDW )=1860.090 E(ELEC)=-27432.798 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=55.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21648.940 grad(E)=0.429 E(BOND)=694.675 E(ANGL)=250.284 | | E(DIHE)=2862.558 E(IMPR)=52.620 E(VDW )=1860.523 E(ELEC)=-27432.906 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=55.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21648.965 grad(E)=0.525 E(BOND)=694.586 E(ANGL)=250.230 | | E(DIHE)=2862.554 E(IMPR)=52.651 E(VDW )=1860.636 E(ELEC)=-27432.932 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=55.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21649.162 grad(E)=0.850 E(BOND)=694.355 E(ANGL)=250.146 | | E(DIHE)=2862.571 E(IMPR)=52.778 E(VDW )=1861.138 E(ELEC)=-27433.442 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=55.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21649.332 grad(E)=0.462 E(BOND)=694.410 E(ANGL)=250.157 | | E(DIHE)=2862.563 E(IMPR)=52.545 E(VDW )=1860.931 E(ELEC)=-27433.237 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=55.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.765 grad(E)=0.324 E(BOND)=694.502 E(ANGL)=250.171 | | E(DIHE)=2862.548 E(IMPR)=52.485 E(VDW )=1861.086 E(ELEC)=-27433.843 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=55.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.922 grad(E)=0.447 E(BOND)=694.704 E(ANGL)=250.251 | | E(DIHE)=2862.535 E(IMPR)=52.536 E(VDW )=1861.260 E(ELEC)=-27434.487 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=55.397 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21650.214 grad(E)=0.790 E(BOND)=695.227 E(ANGL)=250.305 | | E(DIHE)=2862.390 E(IMPR)=52.825 E(VDW )=1861.465 E(ELEC)=-27435.730 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=55.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21650.301 grad(E)=0.514 E(BOND)=695.027 E(ANGL)=250.267 | | E(DIHE)=2862.436 E(IMPR)=52.608 E(VDW )=1861.396 E(ELEC)=-27435.329 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=55.367 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.760 grad(E)=0.342 E(BOND)=695.376 E(ANGL)=250.317 | | E(DIHE)=2862.301 E(IMPR)=52.553 E(VDW )=1861.487 E(ELEC)=-27436.104 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.315 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21650.783 grad(E)=0.407 E(BOND)=695.500 E(ANGL)=250.350 | | E(DIHE)=2862.265 E(IMPR)=52.589 E(VDW )=1861.514 E(ELEC)=-27436.315 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=55.301 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.221 grad(E)=0.284 E(BOND)=695.344 E(ANGL)=250.224 | | E(DIHE)=2862.260 E(IMPR)=52.509 E(VDW )=1861.558 E(ELEC)=-27436.382 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=55.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.316 grad(E)=0.389 E(BOND)=695.300 E(ANGL)=250.173 | | E(DIHE)=2862.260 E(IMPR)=52.551 E(VDW )=1861.596 E(ELEC)=-27436.429 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=55.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-21651.835 grad(E)=0.419 E(BOND)=695.227 E(ANGL)=249.931 | | E(DIHE)=2862.268 E(IMPR)=52.626 E(VDW )=1861.522 E(ELEC)=-27436.609 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.838 grad(E)=0.450 E(BOND)=695.233 E(ANGL)=249.920 | | E(DIHE)=2862.269 E(IMPR)=52.647 E(VDW )=1861.517 E(ELEC)=-27436.622 | | E(HARM)=0.000 E(CDIH)=7.922 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21651.946 grad(E)=0.881 E(BOND)=695.442 E(ANGL)=249.927 | | E(DIHE)=2862.291 E(IMPR)=52.878 E(VDW )=1861.392 E(ELEC)=-27437.099 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=55.291 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.128 grad(E)=0.452 E(BOND)=695.318 E(ANGL)=249.904 | | E(DIHE)=2862.280 E(IMPR)=52.603 E(VDW )=1861.444 E(ELEC)=-27436.890 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=55.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.532 grad(E)=0.293 E(BOND)=695.391 E(ANGL)=249.935 | | E(DIHE)=2862.272 E(IMPR)=52.460 E(VDW )=1861.333 E(ELEC)=-27437.154 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=55.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21652.603 grad(E)=0.379 E(BOND)=695.498 E(ANGL)=249.991 | | E(DIHE)=2862.268 E(IMPR)=52.445 E(VDW )=1861.268 E(ELEC)=-27437.318 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=55.282 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.953 grad(E)=0.452 E(BOND)=695.193 E(ANGL)=249.813 | | E(DIHE)=2862.235 E(IMPR)=52.530 E(VDW )=1861.094 E(ELEC)=-27437.025 | | E(HARM)=0.000 E(CDIH)=7.931 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.953 grad(E)=0.472 E(BOND)=695.183 E(ANGL)=249.808 | | E(DIHE)=2862.233 E(IMPR)=52.543 E(VDW )=1861.086 E(ELEC)=-27437.012 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.301 grad(E)=0.389 E(BOND)=694.877 E(ANGL)=249.613 | | E(DIHE)=2862.245 E(IMPR)=52.528 E(VDW )=1860.826 E(ELEC)=-27436.580 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=55.275 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21653.301 grad(E)=0.386 E(BOND)=694.879 E(ANGL)=249.614 | | E(DIHE)=2862.245 E(IMPR)=52.527 E(VDW )=1860.828 E(ELEC)=-27436.583 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=55.275 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.635 grad(E)=0.283 E(BOND)=694.772 E(ANGL)=249.502 | | E(DIHE)=2862.253 E(IMPR)=52.466 E(VDW )=1860.590 E(ELEC)=-27436.460 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=55.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.708 grad(E)=0.397 E(BOND)=694.740 E(ANGL)=249.446 | | E(DIHE)=2862.261 E(IMPR)=52.512 E(VDW )=1860.420 E(ELEC)=-27436.369 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | 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 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.981 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.794 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.243 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.283 E(NOE)= 3.996 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 2.009 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.284 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.294 E(NOE)= 4.312 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.354 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 7 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 7 of 1455 NOEs X-PLOR> evaluate ($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= 2.957 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.969 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.981 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.794 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.231 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.338 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.128 E(NOE)= 0.813 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.208 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.149 E(NOE)= 1.110 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.243 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.283 E(NOE)= 3.996 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.532 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 2.009 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.284 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.294 E(NOE)= 4.312 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.354 ========== spectrum 1 restraint 509 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.693 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.579 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.467 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.521 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.096 ========== 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)= 0.546 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.189 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.149 E(NOE)= 1.105 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 29 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 29 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.275679E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.697 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.303 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.842 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.842180 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.275 1.329 -0.054 0.720 250.000 ( 39 C | 40 N ) 1.265 1.329 -0.064 1.036 250.000 ( 66 CB | 66 CG ) 1.577 1.520 0.057 0.801 250.000 ( 74 CB | 74 CG ) 1.469 1.520 -0.051 0.654 250.000 ( 97 N | 97 CA ) 1.399 1.458 -0.059 0.877 250.000 ( 111 N | 111 CA ) 1.404 1.458 -0.054 0.732 250.000 ( 121 N | 121 CA ) 1.398 1.458 -0.060 0.886 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188638E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 114.013 119.237 -5.224 0.416 50.000 ( 31 HN | 31 N | 31 CA ) 113.390 119.237 -5.847 0.521 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.604 109.283 -5.679 0.491 50.000 ( 30 C | 31 N | 31 HN ) 124.643 119.249 5.394 0.443 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.169 108.693 5.476 0.457 50.000 ( 40 N | 40 CA | 40 C ) 104.738 111.140 -6.402 3.121 250.000 ( 40 HA | 40 CA | 40 C ) 115.168 108.991 6.177 0.581 50.000 ( 50 N | 50 CA | 50 HA ) 102.130 108.051 -5.921 0.534 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.574 120.002 -5.428 0.449 50.000 ( 63 CA | 63 CB | 63 HB2 ) 104.163 109.283 -5.120 0.399 50.000 ( 66 CA | 66 CB | 66 CG ) 121.113 114.059 7.054 3.789 250.000 ( 66 CB | 66 CG | 66 CD ) 117.209 111.312 5.897 2.648 250.000 ( 71 N | 71 CA | 71 C ) 105.423 111.140 -5.716 2.488 250.000 ( 74 N | 74 CA | 74 HA ) 115.427 108.051 7.376 0.829 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.410 108.724 -11.314 1.950 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.837 108.724 5.113 0.398 50.000 ( 80 CA | 80 CB | 80 HB1 ) 104.158 109.283 -5.125 0.400 50.000 ( 94 CA | 94 CB | 94 HB ) 103.200 108.278 -5.077 0.393 50.000 ( 97 HN | 97 N | 97 CA ) 113.750 119.237 -5.487 0.459 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 115.595 109.469 6.126 0.572 50.000 ( 100 N | 100 CA | 100 HA ) 100.753 108.051 -7.298 0.811 50.000 ( 100 HA | 100 CA | 100 C ) 114.083 108.991 5.091 0.395 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.125 109.283 -5.159 0.405 50.000 ( 121 HN | 121 N | 121 CA ) 111.785 119.237 -7.451 0.846 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.896 109.283 -8.387 1.071 50.000 ( 120 C | 121 N | 121 HN ) 125.138 119.249 5.889 0.528 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 120.111 125.190 -5.079 0.393 50.000 ( 123 HN | 123 N | 123 CA ) 113.206 119.237 -6.030 0.554 50.000 ( 123 CB | 123 CG | 123 HG ) 100.974 109.249 -8.274 1.043 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 29 RMS deviation= 1.091 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09142 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 29.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) -173.058 180.000 -6.942 1.468 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -170.766 180.000 -9.234 2.598 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.181 180.000 5.819 1.031 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.617 180.000 -7.383 1.660 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.762 180.000 5.238 0.836 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.676 180.000 5.324 0.863 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.574 180.000 -7.426 1.680 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.456 180.000 -5.544 0.936 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.656 180.000 -5.344 0.870 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.101 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10140 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.922 grad(E)=2.701 E(BOND)=694.740 E(ANGL)=133.837 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1860.420 E(ELEC)=-27436.369 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3711 ----------------------- | Etotal =447.432 grad(E)=103.944 E(BOND)=8639.862 E(ANGL)=14435.198 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=2322.367 E(ELEC)=-27877.447 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21820.032 grad(E)=2.705 E(BOND)=695.495 E(ANGL)=134.160 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1860.264 E(ELEC)=-27437.402 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21820.222 grad(E)=2.702 E(BOND)=695.759 E(ANGL)=134.021 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1860.007 E(ELEC)=-27437.460 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21820.418 grad(E)=2.709 E(BOND)=696.583 E(ANGL)=133.755 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1859.392 E(ELEC)=-27437.599 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21821.016 grad(E)=2.703 E(BOND)=696.440 E(ANGL)=133.608 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1858.534 E(ELEC)=-27437.048 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-21821.274 grad(E)=2.708 E(BOND)=696.567 E(ANGL)=133.490 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1857.578 E(ELEC)=-27436.361 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21820.400 grad(E)=2.843 E(BOND)=696.823 E(ANGL)=136.792 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1855.696 E(ELEC)=-27437.163 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-21821.552 grad(E)=2.709 E(BOND)=696.486 E(ANGL)=134.214 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1856.924 E(ELEC)=-27436.628 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21821.852 grad(E)=2.700 E(BOND)=694.630 E(ANGL)=133.886 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1856.259 E(ELEC)=-27434.078 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21821.854 grad(E)=2.700 E(BOND)=694.485 E(ANGL)=133.864 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1856.203 E(ELEC)=-27433.857 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21821.984 grad(E)=2.700 E(BOND)=694.342 E(ANGL)=133.853 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1856.036 E(ELEC)=-27433.666 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0050 ----------------------- | Etotal =-21822.665 grad(E)=2.714 E(BOND)=693.306 E(ANGL)=133.860 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1854.623 E(ELEC)=-27431.905 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0014 ----------------------- | Etotal =-21822.698 grad(E)=2.724 E(BOND)=693.099 E(ANGL)=133.897 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1854.263 E(ELEC)=-27431.409 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-21822.851 grad(E)=2.744 E(BOND)=694.317 E(ANGL)=134.875 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1852.663 E(ELEC)=-27432.157 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21823.162 grad(E)=2.706 E(BOND)=693.674 E(ANGL)=134.202 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1853.347 E(ELEC)=-27431.837 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21823.368 grad(E)=2.699 E(BOND)=694.047 E(ANGL)=133.962 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1853.008 E(ELEC)=-27431.836 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-21823.389 grad(E)=2.699 E(BOND)=694.265 E(ANGL)=133.865 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1852.864 E(ELEC)=-27431.834 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21823.484 grad(E)=2.699 E(BOND)=694.896 E(ANGL)=133.917 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1852.701 E(ELEC)=-27432.448 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0032 ----------------------- | Etotal =-21823.750 grad(E)=2.721 E(BOND)=698.836 E(ANGL)=134.401 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1851.736 E(ELEC)=-27436.174 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21824.287 grad(E)=2.705 E(BOND)=701.104 E(ANGL)=133.726 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1850.474 E(ELEC)=-27437.043 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-21824.458 grad(E)=2.706 E(BOND)=703.440 E(ANGL)=133.213 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1849.310 E(ELEC)=-27437.872 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-21824.785 grad(E)=2.701 E(BOND)=699.184 E(ANGL)=133.067 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1848.203 E(ELEC)=-27432.691 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.811 grad(E)=2.703 E(BOND)=697.651 E(ANGL)=133.027 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1847.792 E(ELEC)=-27430.732 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-21824.976 grad(E)=2.704 E(BOND)=693.183 E(ANGL)=135.154 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1846.889 E(ELEC)=-27427.653 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21824.983 grad(E)=2.702 E(BOND)=693.920 E(ANGL)=134.779 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1847.041 E(ELEC)=-27428.175 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21825.060 grad(E)=2.707 E(BOND)=688.510 E(ANGL)=133.289 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1846.192 E(ELEC)=-27420.503 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-21825.080 grad(E)=2.702 E(BOND)=690.200 E(ANGL)=133.733 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1846.459 E(ELEC)=-27422.924 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-21825.259 grad(E)=2.701 E(BOND)=690.157 E(ANGL)=133.724 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1845.946 E(ELEC)=-27422.536 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0027 ----------------------- | Etotal =-21825.710 grad(E)=2.712 E(BOND)=690.282 E(ANGL)=133.738 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1843.188 E(ELEC)=-27420.369 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-21826.271 grad(E)=2.707 E(BOND)=695.740 E(ANGL)=135.533 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1840.717 E(ELEC)=-27425.713 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21826.278 grad(E)=2.705 E(BOND)=695.169 E(ANGL)=135.343 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1840.951 E(ELEC)=-27425.193 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-21825.978 grad(E)=2.744 E(BOND)=691.057 E(ANGL)=130.411 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1839.585 E(ELEC)=-27414.483 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21826.386 grad(E)=2.699 E(BOND)=693.718 E(ANGL)=133.521 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1840.482 E(ELEC)=-27421.559 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21826.438 grad(E)=2.699 E(BOND)=693.952 E(ANGL)=133.493 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1840.359 E(ELEC)=-27421.694 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0025 ----------------------- | Etotal =-21826.821 grad(E)=2.700 E(BOND)=696.122 E(ANGL)=133.248 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1839.260 E(ELEC)=-27422.903 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0046 ----------------------- | Etotal =-21827.091 grad(E)=2.710 E(BOND)=700.316 E(ANGL)=132.873 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1837.329 E(ELEC)=-27425.060 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-21826.783 grad(E)=2.785 E(BOND)=702.077 E(ANGL)=136.077 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1834.428 E(ELEC)=-27426.817 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21827.381 grad(E)=2.707 E(BOND)=700.918 E(ANGL)=133.926 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1836.115 E(ELEC)=-27425.791 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21827.676 grad(E)=2.700 E(BOND)=696.741 E(ANGL)=133.599 | | E(DIHE)=2862.261 E(IMPR)=1.907 E(VDW )=1835.088 E(ELEC)=-27420.554 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 795723 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 =-24117.485 grad(E)=2.455 E(BOND)=696.741 E(ANGL)=133.599 | | E(DIHE)=572.452 E(IMPR)=1.907 E(VDW )=1835.088 E(ELEC)=-27420.554 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24126.663 grad(E)=2.089 E(BOND)=692.549 E(ANGL)=133.787 | | E(DIHE)=572.770 E(IMPR)=1.999 E(VDW )=1833.866 E(ELEC)=-27423.264 | | E(HARM)=0.009 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=55.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24148.530 grad(E)=2.374 E(BOND)=686.265 E(ANGL)=140.464 | | E(DIHE)=574.546 E(IMPR)=2.642 E(VDW )=1827.946 E(ELEC)=-27437.127 | | E(HARM)=0.333 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=53.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24180.239 grad(E)=1.746 E(BOND)=676.014 E(ANGL)=156.143 | | E(DIHE)=575.073 E(IMPR)=4.343 E(VDW )=1820.474 E(ELEC)=-27464.914 | | E(HARM)=1.425 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=47.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24180.436 grad(E)=1.900 E(BOND)=676.884 E(ANGL)=157.964 | | E(DIHE)=575.125 E(IMPR)=4.528 E(VDW )=1819.904 E(ELEC)=-27467.266 | | E(HARM)=1.560 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=47.251 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24206.455 grad(E)=1.619 E(BOND)=672.939 E(ANGL)=163.711 | | E(DIHE)=576.401 E(IMPR)=6.909 E(VDW )=1810.718 E(ELEC)=-27485.008 | | E(HARM)=3.020 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=42.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24209.557 grad(E)=2.183 E(BOND)=676.471 E(ANGL)=168.780 | | E(DIHE)=577.097 E(IMPR)=8.385 E(VDW )=1806.667 E(ELEC)=-27493.692 | | E(HARM)=4.033 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=40.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24226.089 grad(E)=2.259 E(BOND)=681.162 E(ANGL)=178.952 | | E(DIHE)=578.658 E(IMPR)=13.953 E(VDW )=1793.253 E(ELEC)=-27520.036 | | E(HARM)=8.087 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=35.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24230.100 grad(E)=1.497 E(BOND)=673.597 E(ANGL)=174.375 | | E(DIHE)=578.146 E(IMPR)=12.052 E(VDW )=1797.017 E(ELEC)=-27512.050 | | E(HARM)=6.628 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=37.030 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24243.099 grad(E)=1.171 E(BOND)=673.960 E(ANGL)=171.610 | | E(DIHE)=578.206 E(IMPR)=13.723 E(VDW )=1794.209 E(ELEC)=-27521.218 | | E(HARM)=7.719 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=35.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24245.125 grad(E)=1.564 E(BOND)=677.642 E(ANGL)=171.106 | | E(DIHE)=578.253 E(IMPR)=14.766 E(VDW )=1792.728 E(ELEC)=-27526.472 | | E(HARM)=8.456 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24254.228 grad(E)=1.777 E(BOND)=682.244 E(ANGL)=169.911 | | E(DIHE)=578.895 E(IMPR)=17.562 E(VDW )=1791.121 E(ELEC)=-27542.459 | | E(HARM)=10.752 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=33.618 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24255.925 grad(E)=1.216 E(BOND)=678.336 E(ANGL)=169.272 | | E(DIHE)=578.705 E(IMPR)=16.724 E(VDW )=1791.479 E(ELEC)=-27537.929 | | E(HARM)=10.021 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=34.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24264.556 grad(E)=0.995 E(BOND)=676.229 E(ANGL)=168.671 | | E(DIHE)=578.677 E(IMPR)=17.776 E(VDW )=1792.135 E(ELEC)=-27546.010 | | E(HARM)=11.067 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=33.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24265.771 grad(E)=1.360 E(BOND)=677.282 E(ANGL)=169.043 | | E(DIHE)=578.671 E(IMPR)=18.383 E(VDW )=1792.594 E(ELEC)=-27550.409 | | E(HARM)=11.713 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=33.615 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24273.967 grad(E)=1.269 E(BOND)=673.701 E(ANGL)=170.401 | | E(DIHE)=578.891 E(IMPR)=20.009 E(VDW )=1794.080 E(ELEC)=-27562.335 | | E(HARM)=13.954 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=33.798 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24274.193 grad(E)=1.092 E(BOND)=673.301 E(ANGL)=169.950 | | E(DIHE)=578.857 E(IMPR)=19.768 E(VDW )=1793.829 E(ELEC)=-27560.657 | | E(HARM)=13.607 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=33.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24281.353 grad(E)=0.909 E(BOND)=670.823 E(ANGL)=168.145 | | E(DIHE)=579.108 E(IMPR)=20.606 E(VDW )=1793.972 E(ELEC)=-27566.233 | | E(HARM)=14.986 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=33.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24282.318 grad(E)=1.233 E(BOND)=671.101 E(ANGL)=167.816 | | E(DIHE)=579.247 E(IMPR)=21.071 E(VDW )=1794.127 E(ELEC)=-27569.150 | | E(HARM)=15.781 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=34.038 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24289.625 grad(E)=1.156 E(BOND)=671.578 E(ANGL)=168.263 | | E(DIHE)=579.881 E(IMPR)=22.470 E(VDW )=1792.978 E(ELEC)=-27580.071 | | E(HARM)=18.436 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=33.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24289.689 grad(E)=1.055 E(BOND)=671.093 E(ANGL)=168.093 | | E(DIHE)=579.825 E(IMPR)=22.345 E(VDW )=1793.059 E(ELEC)=-27579.142 | | E(HARM)=18.193 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=33.983 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24296.918 grad(E)=0.868 E(BOND)=670.097 E(ANGL)=169.592 | | E(DIHE)=580.230 E(IMPR)=23.298 E(VDW )=1790.766 E(ELEC)=-27587.895 | | E(HARM)=20.239 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=33.879 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24297.932 grad(E)=1.190 E(BOND)=671.361 E(ANGL)=171.065 | | E(DIHE)=580.455 E(IMPR)=23.842 E(VDW )=1789.615 E(ELEC)=-27592.637 | | E(HARM)=21.444 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=33.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24304.380 grad(E)=1.315 E(BOND)=672.121 E(ANGL)=174.807 | | E(DIHE)=581.243 E(IMPR)=24.985 E(VDW )=1785.473 E(ELEC)=-27604.838 | | E(HARM)=25.038 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=33.934 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24304.692 grad(E)=1.078 E(BOND)=671.075 E(ANGL)=173.865 | | E(DIHE)=581.101 E(IMPR)=24.771 E(VDW )=1786.165 E(ELEC)=-27602.676 | | E(HARM)=24.358 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=33.907 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24310.975 grad(E)=0.885 E(BOND)=670.497 E(ANGL)=174.957 | | E(DIHE)=581.695 E(IMPR)=25.497 E(VDW )=1782.940 E(ELEC)=-27609.405 | | E(HARM)=26.805 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=33.715 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24311.109 grad(E)=0.998 E(BOND)=670.980 E(ANGL)=175.337 | | E(DIHE)=581.797 E(IMPR)=25.627 E(VDW )=1782.428 E(ELEC)=-27610.532 | | E(HARM)=27.242 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=33.688 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24316.273 grad(E)=1.002 E(BOND)=669.737 E(ANGL)=177.663 | | E(DIHE)=582.466 E(IMPR)=26.467 E(VDW )=1779.629 E(ELEC)=-27618.123 | | E(HARM)=29.878 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=33.301 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24316.316 grad(E)=0.917 E(BOND)=669.548 E(ANGL)=177.374 | | E(DIHE)=582.409 E(IMPR)=26.393 E(VDW )=1779.852 E(ELEC)=-27617.488 | | E(HARM)=29.646 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24320.582 grad(E)=0.850 E(BOND)=668.291 E(ANGL)=179.347 | | E(DIHE)=582.855 E(IMPR)=26.904 E(VDW )=1778.834 E(ELEC)=-27623.439 | | E(HARM)=31.556 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=32.859 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24320.583 grad(E)=0.866 E(BOND)=668.325 E(ANGL)=179.404 | | E(DIHE)=582.864 E(IMPR)=26.916 E(VDW )=1778.814 E(ELEC)=-27623.564 | | E(HARM)=31.598 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=32.849 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24324.728 grad(E)=0.747 E(BOND)=667.454 E(ANGL)=179.828 | | E(DIHE)=583.267 E(IMPR)=27.295 E(VDW )=1778.415 E(ELEC)=-27629.198 | | E(HARM)=33.186 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=32.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24324.798 grad(E)=0.831 E(BOND)=667.659 E(ANGL)=180.024 | | E(DIHE)=583.328 E(IMPR)=27.356 E(VDW )=1778.368 E(ELEC)=-27630.029 | | E(HARM)=33.434 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=32.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24328.120 grad(E)=0.917 E(BOND)=668.703 E(ANGL)=180.531 | | E(DIHE)=583.617 E(IMPR)=27.653 E(VDW )=1778.347 E(ELEC)=-27636.582 | | E(HARM)=34.940 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=31.704 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24328.191 grad(E)=0.807 E(BOND)=668.243 E(ANGL)=180.372 | | E(DIHE)=583.579 E(IMPR)=27.611 E(VDW )=1778.339 E(ELEC)=-27635.753 | | E(HARM)=34.739 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=31.770 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24331.732 grad(E)=0.739 E(BOND)=668.337 E(ANGL)=180.277 | | E(DIHE)=583.803 E(IMPR)=27.967 E(VDW )=1778.422 E(ELEC)=-27640.415 | | E(HARM)=35.868 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=31.237 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24331.755 grad(E)=0.794 E(BOND)=668.521 E(ANGL)=180.337 | | E(DIHE)=583.823 E(IMPR)=28.001 E(VDW )=1778.436 E(ELEC)=-27640.825 | | E(HARM)=35.975 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=31.193 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24334.605 grad(E)=0.917 E(BOND)=668.415 E(ANGL)=180.764 | | E(DIHE)=584.264 E(IMPR)=28.382 E(VDW )=1777.972 E(ELEC)=-27645.141 | | E(HARM)=37.186 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=30.725 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24334.700 grad(E)=0.778 E(BOND)=668.072 E(ANGL)=180.609 | | E(DIHE)=584.196 E(IMPR)=28.319 E(VDW )=1778.030 E(ELEC)=-27644.482 | | E(HARM)=36.990 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=30.793 | | 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 795555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24337.805 grad(E)=0.657 E(BOND)=667.614 E(ANGL)=180.332 | | E(DIHE)=584.447 E(IMPR)=28.543 E(VDW )=1777.280 E(ELEC)=-27646.763 | | E(HARM)=37.791 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=30.550 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24375.596 grad(E)=0.743 E(BOND)=667.614 E(ANGL)=180.332 | | E(DIHE)=584.447 E(IMPR)=28.543 E(VDW )=1777.280 E(ELEC)=-27646.763 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=30.550 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24374.194 grad(E)=1.794 E(BOND)=667.776 E(ANGL)=185.863 | | E(DIHE)=585.530 E(IMPR)=29.790 E(VDW )=1775.542 E(ELEC)=-27652.071 | | E(HARM)=0.079 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=30.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24377.790 grad(E)=0.668 E(BOND)=665.519 E(ANGL)=182.361 | | E(DIHE)=584.915 E(IMPR)=29.082 E(VDW )=1776.499 E(ELEC)=-27649.090 | | E(HARM)=0.015 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=30.582 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24380.343 grad(E)=0.490 E(BOND)=664.202 E(ANGL)=185.165 | | E(DIHE)=585.053 E(IMPR)=30.021 E(VDW )=1775.685 E(ELEC)=-27653.255 | | E(HARM)=0.062 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=30.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24380.958 grad(E)=0.691 E(BOND)=663.950 E(ANGL)=187.758 | | E(DIHE)=585.165 E(IMPR)=30.776 E(VDW )=1775.076 E(ELEC)=-27656.535 | | E(HARM)=0.129 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=30.099 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24383.290 grad(E)=0.893 E(BOND)=663.725 E(ANGL)=192.632 | | E(DIHE)=585.943 E(IMPR)=32.876 E(VDW )=1772.744 E(ELEC)=-27663.831 | | E(HARM)=0.399 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0002 ----------------------- | Etotal =-24383.468 grad(E)=0.692 E(BOND)=663.368 E(ANGL)=191.465 | | E(DIHE)=585.778 E(IMPR)=32.427 E(VDW )=1773.214 E(ELEC)=-27662.302 | | E(HARM)=0.326 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=29.596 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24386.472 grad(E)=0.579 E(BOND)=662.645 E(ANGL)=195.182 | | E(DIHE)=586.413 E(IMPR)=34.319 E(VDW )=1770.783 E(ELEC)=-27667.970 | | E(HARM)=0.650 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=29.199 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24386.600 grad(E)=0.698 E(BOND)=662.791 E(ANGL)=196.270 | | E(DIHE)=586.574 E(IMPR)=34.806 E(VDW )=1770.202 E(ELEC)=-27669.392 | | E(HARM)=0.755 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=29.103 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24388.845 grad(E)=0.826 E(BOND)=664.465 E(ANGL)=200.562 | | E(DIHE)=586.951 E(IMPR)=37.277 E(VDW )=1767.850 E(ELEC)=-27678.385 | | E(HARM)=1.417 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=28.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-24389.044 grad(E)=0.623 E(BOND)=663.617 E(ANGL)=199.490 | | E(DIHE)=586.865 E(IMPR)=36.718 E(VDW )=1768.350 E(ELEC)=-27676.388 | | E(HARM)=1.246 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=28.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24391.607 grad(E)=0.475 E(BOND)=664.301 E(ANGL)=201.242 | | E(DIHE)=587.300 E(IMPR)=38.164 E(VDW )=1767.462 E(ELEC)=-27682.462 | | E(HARM)=1.751 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=28.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-24391.918 grad(E)=0.626 E(BOND)=665.130 E(ANGL)=202.305 | | E(DIHE)=587.514 E(IMPR)=38.882 E(VDW )=1767.069 E(ELEC)=-27685.407 | | E(HARM)=2.042 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=28.118 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-24394.320 grad(E)=0.798 E(BOND)=665.937 E(ANGL)=205.106 | | E(DIHE)=588.032 E(IMPR)=40.703 E(VDW )=1767.155 E(ELEC)=-27694.703 | | E(HARM)=3.054 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=27.726 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-24394.386 grad(E)=0.681 E(BOND)=665.568 E(ANGL)=204.633 | | E(DIHE)=587.959 E(IMPR)=40.443 E(VDW )=1767.129 E(ELEC)=-27693.401 | | E(HARM)=2.895 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=27.778 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24397.121 grad(E)=0.597 E(BOND)=665.222 E(ANGL)=206.231 | | E(DIHE)=588.274 E(IMPR)=41.610 E(VDW )=1767.721 E(ELEC)=-27700.149 | | E(HARM)=3.900 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24397.155 grad(E)=0.666 E(BOND)=665.353 E(ANGL)=206.503 | | E(DIHE)=588.314 E(IMPR)=41.760 E(VDW )=1767.807 E(ELEC)=-27700.998 | | E(HARM)=4.042 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=27.627 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24399.605 grad(E)=0.691 E(BOND)=664.696 E(ANGL)=207.114 | | E(DIHE)=588.773 E(IMPR)=42.760 E(VDW )=1768.344 E(ELEC)=-27706.767 | | E(HARM)=5.346 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=27.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24399.621 grad(E)=0.637 E(BOND)=664.622 E(ANGL)=207.028 | | E(DIHE)=588.738 E(IMPR)=42.684 E(VDW )=1768.298 E(ELEC)=-27706.335 | | E(HARM)=5.240 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=27.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24401.935 grad(E)=0.688 E(BOND)=664.608 E(ANGL)=207.059 | | E(DIHE)=589.057 E(IMPR)=43.071 E(VDW )=1768.408 E(ELEC)=-27710.577 | | E(HARM)=6.441 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=27.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24401.937 grad(E)=0.706 E(BOND)=664.649 E(ANGL)=207.070 | | E(DIHE)=589.066 E(IMPR)=43.082 E(VDW )=1768.413 E(ELEC)=-27710.694 | | E(HARM)=6.477 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=27.685 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24405.162 grad(E)=0.568 E(BOND)=664.104 E(ANGL)=206.797 | | E(DIHE)=589.418 E(IMPR)=43.336 E(VDW )=1767.858 E(ELEC)=-27714.872 | | E(HARM)=7.848 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=27.898 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24405.756 grad(E)=0.811 E(BOND)=664.569 E(ANGL)=206.948 | | E(DIHE)=589.652 E(IMPR)=43.526 E(VDW )=1767.563 E(ELEC)=-27717.608 | | E(HARM)=8.854 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=28.048 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24409.170 grad(E)=0.779 E(BOND)=664.963 E(ANGL)=207.963 | | E(DIHE)=590.536 E(IMPR)=43.706 E(VDW )=1766.202 E(ELEC)=-27724.947 | | E(HARM)=11.641 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=28.478 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24409.205 grad(E)=0.706 E(BOND)=664.729 E(ANGL)=207.795 | | E(DIHE)=590.454 E(IMPR)=43.685 E(VDW )=1766.313 E(ELEC)=-27724.273 | | E(HARM)=11.363 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=28.436 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24411.626 grad(E)=0.601 E(BOND)=665.221 E(ANGL)=208.394 | | E(DIHE)=591.038 E(IMPR)=43.809 E(VDW )=1765.087 E(ELEC)=-27729.233 | | E(HARM)=13.381 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=28.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24411.639 grad(E)=0.558 E(BOND)=665.071 E(ANGL)=208.320 | | E(DIHE)=590.998 E(IMPR)=43.798 E(VDW )=1765.166 E(ELEC)=-27728.892 | | E(HARM)=13.235 E(CDIH)=2.223 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24413.387 grad(E)=0.451 E(BOND)=664.803 E(ANGL)=209.028 | | E(DIHE)=591.378 E(IMPR)=43.901 E(VDW )=1763.930 E(ELEC)=-27731.529 | | E(HARM)=14.374 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=28.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24413.437 grad(E)=0.525 E(BOND)=664.934 E(ANGL)=209.236 | | E(DIHE)=591.455 E(IMPR)=43.924 E(VDW )=1763.692 E(ELEC)=-27732.057 | | E(HARM)=14.612 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=28.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24414.661 grad(E)=0.563 E(BOND)=664.120 E(ANGL)=211.103 | | E(DIHE)=591.855 E(IMPR)=44.029 E(VDW )=1762.395 E(ELEC)=-27734.461 | | E(HARM)=15.709 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=28.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24414.728 grad(E)=0.452 E(BOND)=664.083 E(ANGL)=210.697 | | E(DIHE)=591.780 E(IMPR)=44.007 E(VDW )=1762.628 E(ELEC)=-27734.015 | | E(HARM)=15.498 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=28.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24415.833 grad(E)=0.407 E(BOND)=663.419 E(ANGL)=211.690 | | E(DIHE)=591.898 E(IMPR)=44.155 E(VDW )=1761.785 E(ELEC)=-27735.247 | | E(HARM)=16.023 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=28.153 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24415.866 grad(E)=0.477 E(BOND)=663.397 E(ANGL)=211.936 | | E(DIHE)=591.922 E(IMPR)=44.187 E(VDW )=1761.616 E(ELEC)=-27735.501 | | E(HARM)=16.136 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=28.117 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24417.022 grad(E)=0.430 E(BOND)=662.995 E(ANGL)=213.257 | | E(DIHE)=592.073 E(IMPR)=44.353 E(VDW )=1760.463 E(ELEC)=-27736.969 | | E(HARM)=16.662 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=27.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24417.022 grad(E)=0.438 E(BOND)=663.000 E(ANGL)=213.290 | | E(DIHE)=592.077 E(IMPR)=44.357 E(VDW )=1760.440 E(ELEC)=-27736.999 | | E(HARM)=16.673 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=27.950 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24417.999 grad(E)=0.425 E(BOND)=662.735 E(ANGL)=213.337 | | E(DIHE)=592.199 E(IMPR)=44.642 E(VDW )=1759.620 E(ELEC)=-27737.667 | | E(HARM)=16.992 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=27.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24417.999 grad(E)=0.430 E(BOND)=662.740 E(ANGL)=213.340 | | E(DIHE)=592.201 E(IMPR)=44.646 E(VDW )=1759.610 E(ELEC)=-27737.675 | | E(HARM)=16.996 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=27.856 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24419.065 grad(E)=0.337 E(BOND)=663.149 E(ANGL)=212.195 | | E(DIHE)=592.225 E(IMPR)=44.938 E(VDW )=1758.827 E(ELEC)=-27737.897 | | E(HARM)=17.201 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=27.818 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24419.085 grad(E)=0.377 E(BOND)=663.296 E(ANGL)=212.051 | | E(DIHE)=592.229 E(IMPR)=44.987 E(VDW )=1758.710 E(ELEC)=-27737.932 | | E(HARM)=17.238 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=27.812 | | 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= 0.0007 ----------------------- | Etotal =-24419.773 grad(E)=0.450 E(BOND)=664.290 E(ANGL)=210.782 | | E(DIHE)=592.382 E(IMPR)=45.144 E(VDW )=1758.193 E(ELEC)=-27738.302 | | E(HARM)=17.337 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=27.765 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73738 -13.12877 -5.36650 velocity [A/ps] : -0.01818 -0.02714 -0.01481 ang. mom. [amu A/ps] : 58254.04332 -9100.54165 -39204.81449 kin. ener. [Kcal/mol] : 0.45391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73738 -13.12877 -5.36650 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22663.744 E(kin)=1773.366 temperature=100.751 | | Etotal =-24437.109 grad(E)=0.484 E(BOND)=664.290 E(ANGL)=210.782 | | E(DIHE)=592.382 E(IMPR)=45.144 E(VDW )=1758.193 E(ELEC)=-27738.302 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=27.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20611.262 E(kin)=1476.288 temperature=83.873 | | Etotal =-22087.550 grad(E)=16.287 E(BOND)=1244.407 E(ANGL)=668.902 | | E(DIHE)=611.015 E(IMPR)=74.117 E(VDW )=1746.480 E(ELEC)=-26911.596 | | E(HARM)=444.437 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=30.695 | | 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)=-21469.147 E(kin)=1424.872 temperature=80.952 | | Etotal =-22894.019 grad(E)=12.911 E(BOND)=1002.565 E(ANGL)=515.747 | | E(DIHE)=601.558 E(IMPR)=60.257 E(VDW )=1808.758 E(ELEC)=-27283.133 | | E(HARM)=364.240 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=31.151 | | 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)=658.380 E(kin)=179.508 temperature=10.198 | | Etotal =574.545 grad(E)=2.542 E(BOND)=103.048 E(ANGL)=106.044 | | E(DIHE)=5.470 E(IMPR)=7.899 E(VDW )=46.588 E(ELEC)=296.157 | | E(HARM)=148.721 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.520 | | 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 795346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20935.796 E(kin)=1789.023 temperature=101.640 | | Etotal =-22724.819 grad(E)=15.270 E(BOND)=993.337 E(ANGL)=632.034 | | E(DIHE)=626.469 E(IMPR)=73.429 E(VDW )=1860.012 E(ELEC)=-27325.279 | | E(HARM)=381.040 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=30.158 | | 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)=-20703.774 E(kin)=1825.982 temperature=103.740 | | Etotal =-22529.756 grad(E)=14.684 E(BOND)=1070.590 E(ANGL)=601.022 | | E(DIHE)=623.492 E(IMPR)=76.736 E(VDW )=1792.110 E(ELEC)=-27159.370 | | E(HARM)=430.410 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=29.805 | | 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)=147.314 E(kin)=147.342 temperature=8.371 | | Etotal =216.261 grad(E)=1.800 E(BOND)=99.221 E(ANGL)=79.321 | | E(DIHE)=5.100 E(IMPR)=2.851 E(VDW )=37.839 E(ELEC)=138.985 | | E(HARM)=37.036 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.382 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21086.461 E(kin)=1625.427 temperature=92.346 | | Etotal =-22711.887 grad(E)=13.798 E(BOND)=1036.578 E(ANGL)=558.385 | | E(DIHE)=612.525 E(IMPR)=68.497 E(VDW )=1800.434 E(ELEC)=-27221.252 | | E(HARM)=397.325 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=30.478 | | 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 100 steps ----------------------- | E(kin)+E(total)=611.581 E(kin)=259.208 temperature=14.726 | | Etotal =470.752 grad(E)=2.374 E(BOND)=106.718 E(ANGL)=102.891 | | E(DIHE)=12.175 E(IMPR)=10.156 E(VDW )=43.248 E(ELEC)=239.463 | | E(HARM)=113.311 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=2.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20822.282 E(kin)=1790.923 temperature=101.748 | | Etotal =-22613.205 grad(E)=14.157 E(BOND)=1053.275 E(ANGL)=574.918 | | E(DIHE)=626.243 E(IMPR)=66.579 E(VDW )=1822.797 E(ELEC)=-27198.914 | | E(HARM)=401.537 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=34.649 | | 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)=-20865.183 E(kin)=1741.559 temperature=98.944 | | Etotal =-22606.742 grad(E)=14.350 E(BOND)=1065.811 E(ANGL)=590.892 | | E(DIHE)=625.698 E(IMPR)=65.575 E(VDW )=1839.762 E(ELEC)=-27247.365 | | E(HARM)=414.576 E(CDIH)=5.098 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.587 E(kin)=106.180 temperature=6.032 | | Etotal =106.473 grad(E)=1.360 E(BOND)=81.436 E(ANGL)=48.447 | | E(DIHE)=0.820 E(IMPR)=3.201 E(VDW )=12.566 E(ELEC)=37.009 | | E(HARM)=17.830 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21012.701 E(kin)=1664.137 temperature=94.545 | | Etotal =-22676.839 grad(E)=13.982 E(BOND)=1046.322 E(ANGL)=569.220 | | E(DIHE)=616.916 E(IMPR)=67.523 E(VDW )=1813.543 E(ELEC)=-27229.956 | | E(HARM)=403.075 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=31.390 | | 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 150 steps ----------------------- | E(kin)+E(total)=510.811 E(kin)=227.041 temperature=12.899 | | Etotal =392.395 grad(E)=2.108 E(BOND)=99.965 E(ANGL)=89.861 | | E(DIHE)=11.731 E(IMPR)=8.607 E(VDW )=40.538 E(ELEC)=197.069 | | E(HARM)=93.444 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20907.120 E(kin)=1760.626 temperature=100.027 | | Etotal =-22667.746 grad(E)=14.055 E(BOND)=1021.379 E(ANGL)=564.530 | | E(DIHE)=610.491 E(IMPR)=63.231 E(VDW )=1802.098 E(ELEC)=-27171.478 | | E(HARM)=404.036 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=33.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20861.597 E(kin)=1775.133 temperature=100.851 | | Etotal =-22636.730 grad(E)=14.355 E(BOND)=1044.868 E(ANGL)=576.957 | | E(DIHE)=616.395 E(IMPR)=66.464 E(VDW )=1815.627 E(ELEC)=-27221.073 | | E(HARM)=423.222 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.832 E(kin)=73.315 temperature=4.165 | | Etotal =71.331 grad(E)=0.760 E(BOND)=63.020 E(ANGL)=24.997 | | E(DIHE)=4.883 E(IMPR)=1.373 E(VDW )=5.692 E(ELEC)=34.425 | | E(HARM)=11.872 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.289 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20974.925 E(kin)=1691.886 temperature=96.121 | | Etotal =-22666.812 grad(E)=14.075 E(BOND)=1045.959 E(ANGL)=571.155 | | E(DIHE)=616.786 E(IMPR)=67.258 E(VDW )=1814.064 E(ELEC)=-27227.735 | | E(HARM)=408.112 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=32.264 | | 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 200 steps ----------------------- | E(kin)+E(total)=447.309 E(kin)=205.705 temperature=11.687 | | Etotal =342.132 grad(E)=1.871 E(BOND)=92.131 E(ANGL)=78.890 | | E(DIHE)=10.451 E(IMPR)=7.499 E(VDW )=35.233 E(ELEC)=171.576 | | E(HARM)=81.609 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73643 -13.13038 -5.36857 velocity [A/ps] : -0.01720 -0.00236 0.00171 ang. mom. [amu A/ps] : 120617.46678 13085.68560 154076.91058 kin. ener. [Kcal/mol] : 0.10734 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73643 -13.13038 -5.36857 velocity [A/ps] : 0.00168 -0.01591 0.00222 ang. mom. [amu A/ps] : -56593.17532-112288.70895 -4687.80889 kin. ener. [Kcal/mol] : 0.09200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73643 -13.13038 -5.36857 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19516.390 E(kin)=3555.392 temperature=201.993 | | Etotal =-23071.782 grad(E)=13.702 E(BOND)=1021.379 E(ANGL)=564.530 | | E(DIHE)=610.491 E(IMPR)=63.231 E(VDW )=1802.098 E(ELEC)=-27171.478 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=33.967 | | 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 795086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16964.800 E(kin)=3235.494 temperature=183.819 | | Etotal =-20200.294 grad(E)=22.898 E(BOND)=1794.476 E(ANGL)=1047.344 | | E(DIHE)=626.308 E(IMPR)=82.719 E(VDW )=1790.293 E(ELEC)=-26388.667 | | E(HARM)=799.627 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=39.170 | | 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)=-17998.564 E(kin)=3098.923 temperature=176.060 | | Etotal =-21097.487 grad(E)=20.145 E(BOND)=1503.437 E(ANGL)=892.714 | | E(DIHE)=615.697 E(IMPR)=74.695 E(VDW )=1837.995 E(ELEC)=-26766.533 | | E(HARM)=700.240 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=35.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=841.018 E(kin)=223.234 temperature=12.683 | | Etotal =719.016 grad(E)=1.763 E(BOND)=140.436 E(ANGL)=111.623 | | E(DIHE)=4.919 E(IMPR)=7.116 E(VDW )=45.249 E(ELEC)=295.744 | | E(HARM)=279.042 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=3.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17238.337 E(kin)=3561.912 temperature=202.364 | | Etotal =-20800.249 grad(E)=21.950 E(BOND)=1603.683 E(ANGL)=1024.676 | | E(DIHE)=633.397 E(IMPR)=80.282 E(VDW )=1916.253 E(ELEC)=-26843.383 | | E(HARM)=742.321 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=33.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17009.474 E(kin)=3575.175 temperature=203.117 | | Etotal =-20584.648 grad(E)=21.712 E(BOND)=1638.495 E(ANGL)=1008.471 | | E(DIHE)=630.986 E(IMPR)=81.928 E(VDW )=1824.892 E(ELEC)=-26582.755 | | E(HARM)=768.026 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=36.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.625 E(kin)=136.585 temperature=7.760 | | Etotal =205.697 grad(E)=1.067 E(BOND)=107.292 E(ANGL)=70.595 | | E(DIHE)=1.798 E(IMPR)=1.714 E(VDW )=45.153 E(ELEC)=152.332 | | E(HARM)=28.912 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17504.019 E(kin)=3337.049 temperature=189.588 | | Etotal =-20841.068 grad(E)=20.928 E(BOND)=1570.966 E(ANGL)=950.593 | | E(DIHE)=623.342 E(IMPR)=78.311 E(VDW )=1831.443 E(ELEC)=-26674.644 | | E(HARM)=734.133 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=36.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=779.290 E(kin)=301.576 temperature=17.134 | | Etotal =587.706 grad(E)=1.655 E(BOND)=142.046 E(ANGL)=109.871 | | E(DIHE)=8.494 E(IMPR)=6.314 E(VDW )=45.673 E(ELEC)=252.544 | | E(HARM)=201.243 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17126.690 E(kin)=3456.064 temperature=196.350 | | Etotal =-20582.755 grad(E)=21.570 E(BOND)=1653.360 E(ANGL)=993.498 | | E(DIHE)=632.012 E(IMPR)=82.394 E(VDW )=1834.573 E(ELEC)=-26596.435 | | E(HARM)=773.295 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=35.163 | | 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)=-17181.111 E(kin)=3498.727 temperature=198.774 | | Etotal =-20679.838 grad(E)=21.414 E(BOND)=1629.824 E(ANGL)=968.331 | | E(DIHE)=633.266 E(IMPR)=78.616 E(VDW )=1861.912 E(ELEC)=-26676.892 | | E(HARM)=779.688 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=38.330 | | 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)=46.343 E(kin)=105.378 temperature=5.987 | | Etotal =111.085 grad(E)=1.023 E(BOND)=104.354 E(ANGL)=54.153 | | E(DIHE)=1.570 E(IMPR)=1.690 E(VDW )=24.868 E(ELEC)=75.487 | | E(HARM)=13.610 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=4.327 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17396.383 E(kin)=3390.941 temperature=192.650 | | Etotal =-20787.325 grad(E)=21.090 E(BOND)=1590.585 E(ANGL)=956.506 | | E(DIHE)=626.650 E(IMPR)=78.413 E(VDW )=1841.599 E(ELEC)=-26675.394 | | E(HARM)=749.318 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=36.931 | | 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 150 steps ----------------------- | E(kin)+E(total)=654.789 E(kin)=264.844 temperature=15.047 | | Etotal =490.057 grad(E)=1.492 E(BOND)=133.608 E(ANGL)=95.368 | | E(DIHE)=8.415 E(IMPR)=5.249 E(VDW )=42.463 E(ELEC)=210.759 | | E(HARM)=165.898 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17289.083 E(kin)=3786.830 temperature=215.142 | | Etotal =-21075.913 grad(E)=19.747 E(BOND)=1429.937 E(ANGL)=892.577 | | E(DIHE)=624.873 E(IMPR)=72.007 E(VDW )=1858.579 E(ELEC)=-26730.926 | | E(HARM)=730.863 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=38.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17159.393 E(kin)=3555.760 temperature=202.014 | | Etotal =-20715.153 grad(E)=21.386 E(BOND)=1604.529 E(ANGL)=981.343 | | E(DIHE)=630.099 E(IMPR)=81.554 E(VDW )=1860.093 E(ELEC)=-26696.567 | | E(HARM)=778.049 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=37.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.023 E(kin)=90.741 temperature=5.155 | | Etotal =116.222 grad(E)=0.827 E(BOND)=95.079 E(ANGL)=47.506 | | E(DIHE)=2.024 E(IMPR)=3.346 E(VDW )=27.525 E(ELEC)=118.508 | | E(HARM)=19.137 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17337.136 E(kin)=3432.146 temperature=194.991 | | Etotal =-20769.282 grad(E)=21.164 E(BOND)=1594.071 E(ANGL)=962.715 | | E(DIHE)=627.512 E(IMPR)=79.198 E(VDW )=1846.223 E(ELEC)=-26680.687 | | E(HARM)=756.501 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=37.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=576.775 E(kin)=244.456 temperature=13.888 | | Etotal =429.500 grad(E)=1.363 E(BOND)=125.239 E(ANGL)=86.610 | | E(DIHE)=7.507 E(IMPR)=5.031 E(VDW )=40.073 E(ELEC)=192.119 | | E(HARM)=144.527 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73259 -13.12891 -5.36704 velocity [A/ps] : 0.01837 0.03294 -0.00093 ang. mom. [amu A/ps] : -78829.14726 41975.20996 14365.96964 kin. ener. [Kcal/mol] : 0.50217 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73259 -13.12891 -5.36704 velocity [A/ps] : -0.00803 0.00829 -0.02690 ang. mom. [amu A/ps] : 92543.83495 81952.69333 -39874.82405 kin. ener. [Kcal/mol] : 0.30239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73259 -13.12891 -5.36704 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16593.795 E(kin)=5212.982 temperature=296.166 | | Etotal =-21806.776 grad(E)=19.271 E(BOND)=1429.937 E(ANGL)=892.577 | | E(DIHE)=624.873 E(IMPR)=72.007 E(VDW )=1858.579 E(ELEC)=-26730.926 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=38.142 | | 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 795190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13166.804 E(kin)=5038.112 temperature=286.231 | | Etotal =-18204.916 grad(E)=27.165 E(BOND)=2306.661 E(ANGL)=1491.810 | | E(DIHE)=641.048 E(IMPR)=103.343 E(VDW )=1789.792 E(ELEC)=-25841.385 | | E(HARM)=1252.624 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=37.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14608.300 E(kin)=4716.410 temperature=267.954 | | Etotal =-19324.710 grad(E)=24.802 E(BOND)=1969.292 E(ANGL)=1274.511 | | E(DIHE)=632.032 E(IMPR)=86.921 E(VDW )=1875.658 E(ELEC)=-26254.013 | | E(HARM)=1037.590 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=42.495 | | 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)=1124.883 E(kin)=263.897 temperature=14.993 | | Etotal =981.505 grad(E)=1.783 E(BOND)=164.045 E(ANGL)=147.127 | | E(DIHE)=3.081 E(IMPR)=7.258 E(VDW )=80.109 E(ELEC)=392.911 | | E(HARM)=423.483 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13462.040 E(kin)=5383.468 temperature=305.852 | | Etotal =-18845.508 grad(E)=26.988 E(BOND)=2174.522 E(ANGL)=1411.029 | | E(DIHE)=650.300 E(IMPR)=90.260 E(VDW )=1903.432 E(ELEC)=-26262.713 | | E(HARM)=1130.695 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=44.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13234.605 E(kin)=5340.361 temperature=303.403 | | Etotal =-18574.966 grad(E)=26.558 E(BOND)=2165.044 E(ANGL)=1404.967 | | E(DIHE)=643.293 E(IMPR)=97.502 E(VDW )=1830.224 E(ELEC)=-25928.167 | | E(HARM)=1159.382 E(CDIH)=11.524 E(NCS )=0.000 E(NOE )=41.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.578 E(kin)=126.524 temperature=7.188 | | Etotal =191.701 grad(E)=1.020 E(BOND)=146.626 E(ANGL)=82.807 | | E(DIHE)=2.068 E(IMPR)=4.652 E(VDW )=31.078 E(ELEC)=161.186 | | E(HARM)=24.250 E(CDIH)=2.707 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13921.452 E(kin)=5028.386 temperature=285.679 | | Etotal =-18949.838 grad(E)=25.680 E(BOND)=2067.168 E(ANGL)=1339.739 | | E(DIHE)=637.663 E(IMPR)=92.212 E(VDW )=1852.941 E(ELEC)=-26091.090 | | E(HARM)=1098.486 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=41.880 | | 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 100 steps ----------------------- | E(kin)+E(total)=1054.207 E(kin)=374.371 temperature=21.269 | | Etotal =800.363 grad(E)=1.697 E(BOND)=183.806 E(ANGL)=136.038 | | E(DIHE)=6.212 E(IMPR)=8.071 E(VDW )=64.867 E(ELEC)=341.649 | | E(HARM)=306.058 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13350.764 E(kin)=5141.544 temperature=292.108 | | Etotal =-18492.307 grad(E)=26.617 E(BOND)=2160.502 E(ANGL)=1430.507 | | E(DIHE)=655.280 E(IMPR)=91.988 E(VDW )=1926.674 E(ELEC)=-25989.895 | | E(HARM)=1180.146 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=42.078 | | 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)=-13453.020 E(kin)=5253.914 temperature=298.492 | | Etotal =-18706.934 grad(E)=26.284 E(BOND)=2130.846 E(ANGL)=1386.394 | | E(DIHE)=652.125 E(IMPR)=88.726 E(VDW )=1875.050 E(ELEC)=-26049.576 | | E(HARM)=1158.235 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=41.017 | | 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)=46.674 E(kin)=106.346 temperature=6.042 | | Etotal =123.923 grad(E)=0.900 E(BOND)=125.887 E(ANGL)=72.149 | | E(DIHE)=1.640 E(IMPR)=3.397 E(VDW )=26.634 E(ELEC)=102.558 | | E(HARM)=13.032 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13765.308 E(kin)=5103.562 temperature=289.950 | | Etotal =-18868.870 grad(E)=25.881 E(BOND)=2088.394 E(ANGL)=1355.291 | | E(DIHE)=642.483 E(IMPR)=91.050 E(VDW )=1860.311 E(ELEC)=-26077.252 | | E(HARM)=1118.402 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=41.592 | | 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 150 steps ----------------------- | E(kin)+E(total)=889.039 E(kin)=329.406 temperature=18.715 | | Etotal =667.296 grad(E)=1.507 E(BOND)=169.431 E(ANGL)=120.650 | | E(DIHE)=8.550 E(IMPR)=7.069 E(VDW )=56.127 E(ELEC)=285.841 | | E(HARM)=251.590 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=6.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13504.091 E(kin)=5534.469 temperature=314.431 | | Etotal =-19038.560 grad(E)=24.761 E(BOND)=1939.915 E(ANGL)=1311.224 | | E(DIHE)=649.077 E(IMPR)=91.472 E(VDW )=1830.156 E(ELEC)=-26039.505 | | E(HARM)=1116.207 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=47.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13386.283 E(kin)=5315.852 temperature=302.011 | | Etotal =-18702.134 grad(E)=26.317 E(BOND)=2126.446 E(ANGL)=1385.645 | | E(DIHE)=649.894 E(IMPR)=95.800 E(VDW )=1921.488 E(ELEC)=-26104.064 | | E(HARM)=1164.340 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=46.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.078 E(kin)=98.557 temperature=5.599 | | Etotal =125.113 grad(E)=0.819 E(BOND)=144.119 E(ANGL)=60.648 | | E(DIHE)=2.811 E(IMPR)=4.627 E(VDW )=51.687 E(ELEC)=120.307 | | E(HARM)=17.977 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=3.400 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13670.552 E(kin)=5156.634 temperature=292.965 | | Etotal =-18827.186 grad(E)=25.990 E(BOND)=2097.907 E(ANGL)=1362.879 | | E(DIHE)=644.336 E(IMPR)=92.237 E(VDW )=1875.605 E(ELEC)=-26083.955 | | E(HARM)=1129.887 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=42.930 | | 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 200 steps ----------------------- | E(kin)+E(total)=787.860 E(kin)=303.743 temperature=17.257 | | Etotal =585.738 grad(E)=1.381 E(BOND)=164.299 E(ANGL)=109.589 | | E(DIHE)=8.191 E(IMPR)=6.860 E(VDW )=61.092 E(ELEC)=255.014 | | E(HARM)=218.974 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=6.192 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73322 -13.12631 -5.36652 velocity [A/ps] : -0.02589 0.01770 -0.01805 ang. mom. [amu A/ps] : 116017.92907 42721.24821-168304.30895 kin. ener. [Kcal/mol] : 0.46206 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73322 -13.12631 -5.36652 velocity [A/ps] : 0.03981 -0.03132 -0.02372 ang. mom. [amu A/ps] : 7015.67488-388422.16357-259999.46303 kin. ener. [Kcal/mol] : 1.10381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73322 -13.12631 -5.36652 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13120.978 E(kin)=7033.789 temperature=399.612 | | Etotal =-20154.767 grad(E)=24.252 E(BOND)=1939.915 E(ANGL)=1311.224 | | E(DIHE)=649.077 E(IMPR)=91.472 E(VDW )=1830.156 E(ELEC)=-26039.505 | | E(HARM)=0.000 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=47.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9417.210 E(kin)=6775.214 temperature=384.922 | | Etotal =-16192.424 grad(E)=31.171 E(BOND)=2884.294 E(ANGL)=1816.027 | | E(DIHE)=658.878 E(IMPR)=119.280 E(VDW )=1663.144 E(ELEC)=-25052.567 | | E(HARM)=1654.768 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=49.852 | | 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)=-10981.095 E(kin)=6429.225 temperature=365.265 | | Etotal =-17410.320 grad(E)=29.317 E(BOND)=2494.804 E(ANGL)=1672.709 | | E(DIHE)=650.899 E(IMPR)=103.088 E(VDW )=1822.064 E(ELEC)=-25577.675 | | E(HARM)=1360.460 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=49.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1235.425 E(kin)=304.787 temperature=17.316 | | Etotal =1089.816 grad(E)=1.704 E(BOND)=195.626 E(ANGL)=149.238 | | E(DIHE)=4.035 E(IMPR)=10.768 E(VDW )=123.584 E(ELEC)=408.419 | | E(HARM)=556.309 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9606.074 E(kin)=7084.491 temperature=402.493 | | Etotal =-16690.566 grad(E)=31.756 E(BOND)=2785.293 E(ANGL)=1835.119 | | E(DIHE)=674.962 E(IMPR)=115.779 E(VDW )=1907.236 E(ELEC)=-25607.453 | | E(HARM)=1520.051 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=66.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9387.479 E(kin)=7082.950 temperature=402.405 | | Etotal =-16470.429 grad(E)=31.125 E(BOND)=2725.371 E(ANGL)=1831.500 | | E(DIHE)=668.098 E(IMPR)=124.470 E(VDW )=1775.633 E(ELEC)=-25190.736 | | E(HARM)=1539.934 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=41.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.989 E(kin)=144.592 temperature=8.215 | | Etotal =202.907 grad(E)=0.988 E(BOND)=135.855 E(ANGL)=89.722 | | E(DIHE)=4.009 E(IMPR)=4.896 E(VDW )=69.543 E(ELEC)=215.147 | | E(HARM)=34.526 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10184.287 E(kin)=6756.087 temperature=383.835 | | Etotal =-16940.374 grad(E)=30.221 E(BOND)=2610.087 E(ANGL)=1752.105 | | E(DIHE)=659.498 E(IMPR)=113.779 E(VDW )=1798.849 E(ELEC)=-25384.205 | | E(HARM)=1450.197 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=45.808 | | 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 100 steps ----------------------- | E(kin)+E(total)=1185.132 E(kin)=404.648 temperature=22.989 | | Etotal =913.939 grad(E)=1.660 E(BOND)=204.092 E(ANGL)=146.508 | | E(DIHE)=9.494 E(IMPR)=13.574 E(VDW )=102.925 E(ELEC)=379.444 | | E(HARM)=404.213 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=7.187 | | 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 794193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9593.802 E(kin)=6891.227 temperature=391.513 | | Etotal =-16485.029 grad(E)=31.168 E(BOND)=2701.496 E(ANGL)=1890.123 | | E(DIHE)=671.661 E(IMPR)=117.458 E(VDW )=1851.047 E(ELEC)=-25343.706 | | E(HARM)=1561.830 E(CDIH)=18.403 E(NCS )=0.000 E(NOE )=46.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9697.222 E(kin)=7031.028 temperature=399.455 | | Etotal =-16728.250 grad(E)=30.767 E(BOND)=2679.005 E(ANGL)=1793.331 | | E(DIHE)=672.058 E(IMPR)=105.508 E(VDW )=1849.849 E(ELEC)=-25419.149 | | E(HARM)=1523.679 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=52.792 | | 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)=48.098 E(kin)=124.709 temperature=7.085 | | Etotal =137.247 grad(E)=0.884 E(BOND)=127.726 E(ANGL)=80.669 | | E(DIHE)=3.740 E(IMPR)=5.006 E(VDW )=27.269 E(ELEC)=93.863 | | E(HARM)=27.922 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=7.204 | | 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)=-10021.932 E(kin)=6847.734 temperature=389.042 | | Etotal =-16869.666 grad(E)=30.403 E(BOND)=2633.060 E(ANGL)=1765.847 | | E(DIHE)=663.685 E(IMPR)=111.022 E(VDW )=1815.849 E(ELEC)=-25395.853 | | E(HARM)=1474.691 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=48.136 | | 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 150 steps ----------------------- | E(kin)+E(total)=994.911 E(kin)=362.136 temperature=20.574 | | Etotal =757.056 grad(E)=1.471 E(BOND)=185.101 E(ANGL)=129.833 | | E(DIHE)=9.990 E(IMPR)=12.099 E(VDW )=88.816 E(ELEC)=314.950 | | E(HARM)=332.243 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=7.910 | | 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 794776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9783.763 E(kin)=7317.469 temperature=415.729 | | Etotal =-17101.232 grad(E)=29.423 E(BOND)=2466.293 E(ANGL)=1685.095 | | E(DIHE)=657.105 E(IMPR)=111.071 E(VDW )=1808.874 E(ELEC)=-25329.115 | | E(HARM)=1428.450 E(CDIH)=25.546 E(NCS )=0.000 E(NOE )=45.449 | | 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)=-9610.239 E(kin)=7082.766 temperature=402.395 | | Etotal =-16693.006 grad(E)=30.844 E(BOND)=2681.764 E(ANGL)=1820.027 | | E(DIHE)=667.614 E(IMPR)=116.246 E(VDW )=1843.455 E(ELEC)=-25412.988 | | E(HARM)=1519.307 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=54.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.876 E(kin)=99.618 temperature=5.660 | | Etotal =142.079 grad(E)=0.791 E(BOND)=126.468 E(ANGL)=64.306 | | E(DIHE)=3.435 E(IMPR)=3.070 E(VDW )=21.102 E(ELEC)=106.199 | | E(HARM)=42.158 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=4.449 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9919.009 E(kin)=6906.492 temperature=392.380 | | Etotal =-16825.501 grad(E)=30.513 E(BOND)=2645.236 E(ANGL)=1779.392 | | E(DIHE)=664.667 E(IMPR)=112.328 E(VDW )=1822.750 E(ELEC)=-25400.137 | | E(HARM)=1485.845 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=49.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=880.502 E(kin)=333.460 temperature=18.945 | | Etotal =663.889 grad(E)=1.348 E(BOND)=173.609 E(ANGL)=119.276 | | E(DIHE)=8.983 E(IMPR)=10.829 E(VDW )=78.552 E(ELEC)=277.974 | | E(HARM)=289.148 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=7.753 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73185 -13.12445 -5.36689 velocity [A/ps] : -0.00316 -0.00202 -0.00099 ang. mom. [amu A/ps] :-239949.36757-158766.08924-145197.15521 kin. ener. [Kcal/mol] : 0.00532 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73185 -13.12445 -5.36689 velocity [A/ps] : 0.03430 0.01629 -0.00942 ang. mom. [amu A/ps] : 303571.02357 25280.21150 86299.33500 kin. ener. [Kcal/mol] : 0.54004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73185 -13.12445 -5.36689 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9641.548 E(kin)=8888.134 temperature=504.963 | | Etotal =-18529.682 grad(E)=28.958 E(BOND)=2466.293 E(ANGL)=1685.095 | | E(DIHE)=657.105 E(IMPR)=111.071 E(VDW )=1808.874 E(ELEC)=-25329.115 | | E(HARM)=0.000 E(CDIH)=25.546 E(NCS )=0.000 E(NOE )=45.449 | | 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 793788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5460.580 E(kin)=8536.954 temperature=485.012 | | Etotal =-13997.534 grad(E)=35.202 E(BOND)=3417.272 E(ANGL)=2291.313 | | E(DIHE)=662.585 E(IMPR)=130.423 E(VDW )=1657.447 E(ELEC)=-24319.748 | | E(HARM)=2082.567 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=64.303 | | 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)=-7332.272 E(kin)=8107.817 temperature=460.631 | | Etotal =-15440.088 grad(E)=33.304 E(BOND)=3019.637 E(ANGL)=2091.384 | | E(DIHE)=663.141 E(IMPR)=117.281 E(VDW )=1792.114 E(ELEC)=-24846.794 | | E(HARM)=1650.317 E(CDIH)=16.168 E(NCS )=0.000 E(NOE )=56.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1410.991 E(kin)=327.386 temperature=18.600 | | Etotal =1296.818 grad(E)=1.644 E(BOND)=215.266 E(ANGL)=180.969 | | E(DIHE)=5.006 E(IMPR)=10.397 E(VDW )=115.636 E(ELEC)=405.388 | | E(HARM)=694.233 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=7.331 | | 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 792824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5833.449 E(kin)=8784.231 temperature=499.060 | | Etotal =-14617.681 grad(E)=35.526 E(BOND)=3283.724 E(ANGL)=2340.755 | | E(DIHE)=667.823 E(IMPR)=128.770 E(VDW )=1830.818 E(ELEC)=-24773.102 | | E(HARM)=1831.117 E(CDIH)=15.962 E(NCS )=0.000 E(NOE )=56.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5551.565 E(kin)=8871.362 temperature=504.010 | | Etotal =-14422.927 grad(E)=35.132 E(BOND)=3293.091 E(ANGL)=2281.400 | | E(DIHE)=670.645 E(IMPR)=125.037 E(VDW )=1721.935 E(ELEC)=-24456.029 | | E(HARM)=1871.195 E(CDIH)=17.622 E(NCS )=0.000 E(NOE )=52.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.856 E(kin)=137.831 temperature=7.831 | | Etotal =225.170 grad(E)=0.789 E(BOND)=154.574 E(ANGL)=88.584 | | E(DIHE)=4.847 E(IMPR)=4.901 E(VDW )=70.151 E(ELEC)=193.475 | | E(HARM)=61.902 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=8.129 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6441.919 E(kin)=8489.589 temperature=482.321 | | Etotal =-14931.508 grad(E)=34.218 E(BOND)=3156.364 E(ANGL)=2186.392 | | E(DIHE)=666.893 E(IMPR)=121.159 E(VDW )=1757.024 E(ELEC)=-24651.412 | | E(HARM)=1760.756 E(CDIH)=16.895 E(NCS )=0.000 E(NOE )=54.421 | | 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 100 steps ----------------------- | E(kin)+E(total)=1341.645 E(kin)=456.990 temperature=25.963 | | Etotal =1060.601 grad(E)=1.580 E(BOND)=231.971 E(ANGL)=171.246 | | E(DIHE)=6.193 E(IMPR)=9.005 E(VDW )=101.871 E(ELEC)=372.908 | | E(HARM)=505.067 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=8.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5689.949 E(kin)=8715.572 temperature=495.160 | | Etotal =-14405.522 grad(E)=35.056 E(BOND)=3239.904 E(ANGL)=2297.550 | | E(DIHE)=672.034 E(IMPR)=126.320 E(VDW )=1837.594 E(ELEC)=-24556.556 | | E(HARM)=1902.220 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=55.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5790.026 E(kin)=8772.730 temperature=498.407 | | Etotal =-14562.756 grad(E)=34.861 E(BOND)=3243.575 E(ANGL)=2264.722 | | E(DIHE)=671.655 E(IMPR)=123.719 E(VDW )=1771.284 E(ELEC)=-24586.272 | | E(HARM)=1876.607 E(CDIH)=19.050 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.692 E(kin)=98.572 temperature=5.600 | | Etotal =118.767 grad(E)=0.667 E(BOND)=132.892 E(ANGL)=83.608 | | E(DIHE)=6.893 E(IMPR)=5.260 E(VDW )=36.598 E(ELEC)=112.592 | | E(HARM)=33.912 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6224.621 E(kin)=8583.969 temperature=487.683 | | Etotal =-14808.590 grad(E)=34.432 E(BOND)=3185.434 E(ANGL)=2212.502 | | E(DIHE)=668.480 E(IMPR)=122.012 E(VDW )=1761.778 E(ELEC)=-24629.699 | | E(HARM)=1799.373 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=53.915 | | 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 150 steps ----------------------- | E(kin)+E(total)=1138.175 E(kin)=400.350 temperature=22.745 | | Etotal =885.909 grad(E)=1.380 E(BOND)=208.448 E(ANGL)=152.458 | | E(DIHE)=6.815 E(IMPR)=8.046 E(VDW )=86.082 E(ELEC)=312.851 | | E(HARM)=416.446 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5940.635 E(kin)=9142.094 temperature=519.392 | | Etotal =-15082.729 grad(E)=33.473 E(BOND)=2947.274 E(ANGL)=2128.699 | | E(DIHE)=670.824 E(IMPR)=123.229 E(VDW )=1785.512 E(ELEC)=-24589.681 | | E(HARM)=1774.604 E(CDIH)=23.546 E(NCS )=0.000 E(NOE )=53.264 | | 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)=-5772.298 E(kin)=8852.695 temperature=502.950 | | Etotal =-14624.994 grad(E)=34.889 E(BOND)=3242.203 E(ANGL)=2241.739 | | E(DIHE)=672.402 E(IMPR)=120.360 E(VDW )=1816.387 E(ELEC)=-24664.139 | | E(HARM)=1874.006 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=56.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.268 E(kin)=106.456 temperature=6.048 | | Etotal =141.402 grad(E)=0.646 E(BOND)=135.234 E(ANGL)=70.637 | | E(DIHE)=2.336 E(IMPR)=6.263 E(VDW )=35.468 E(ELEC)=114.548 | | E(HARM)=43.850 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6111.540 E(kin)=8651.151 temperature=491.500 | | Etotal =-14762.691 grad(E)=34.547 E(BOND)=3199.627 E(ANGL)=2219.811 | | E(DIHE)=669.461 E(IMPR)=121.599 E(VDW )=1775.430 E(ELEC)=-24638.309 | | E(HARM)=1818.031 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=54.483 | | 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 200 steps ----------------------- | E(kin)+E(total)=1005.522 E(kin)=369.572 temperature=20.997 | | Etotal =774.561 grad(E)=1.254 E(BOND)=194.331 E(ANGL)=137.260 | | E(DIHE)=6.252 E(IMPR)=7.673 E(VDW )=80.195 E(ELEC)=277.326 | | E(HARM)=362.761 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=6.525 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.03759 0.03733 0.04955 ang. mom. [amu A/ps] :-115820.83787 58194.19509 -55910.11786 kin. ener. [Kcal/mol] : 1.85649 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.01692 0.03406 0.00357 ang. mom. [amu A/ps] :-116973.57156-130788.40159 112203.80460 kin. ener. [Kcal/mol] : 0.51489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 793568 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)=-6621.489 E(kin)=8894.196 temperature=505.308 | | Etotal =-15515.685 grad(E)=33.021 E(BOND)=2947.274 E(ANGL)=2128.699 | | E(DIHE)=2012.472 E(IMPR)=123.229 E(VDW )=1785.512 E(ELEC)=-24589.681 | | E(HARM)=0.000 E(CDIH)=23.546 E(NCS )=0.000 E(NOE )=53.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5279.335 E(kin)=8657.729 temperature=491.873 | | Etotal =-13937.064 grad(E)=34.780 E(BOND)=3096.748 E(ANGL)=2481.127 | | E(DIHE)=1835.921 E(IMPR)=149.850 E(VDW )=1362.127 E(ELEC)=-22959.253 | | E(HARM)=0.000 E(CDIH)=33.167 E(NCS )=0.000 E(NOE )=63.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5982.596 E(kin)=8631.071 temperature=490.359 | | Etotal =-14613.667 grad(E)=34.070 E(BOND)=3143.391 E(ANGL)=2311.854 | | E(DIHE)=1896.240 E(IMPR)=135.820 E(VDW )=1772.306 E(ELEC)=-23952.151 | | E(HARM)=0.000 E(CDIH)=19.625 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=471.827 E(kin)=129.946 temperature=7.383 | | Etotal =492.219 grad(E)=0.557 E(BOND)=115.896 E(ANGL)=108.016 | | E(DIHE)=39.243 E(IMPR)=5.745 E(VDW )=209.776 E(ELEC)=560.599 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4487.776 E(kin)=8692.443 temperature=493.845 | | Etotal =-13180.218 grad(E)=35.876 E(BOND)=3170.663 E(ANGL)=2666.932 | | E(DIHE)=1905.740 E(IMPR)=176.372 E(VDW )=694.901 E(ELEC)=-21878.356 | | E(HARM)=0.000 E(CDIH)=17.980 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4892.671 E(kin)=8706.844 temperature=494.664 | | Etotal =-13599.515 grad(E)=35.001 E(BOND)=3209.000 E(ANGL)=2503.585 | | E(DIHE)=1871.654 E(IMPR)=165.034 E(VDW )=973.400 E(ELEC)=-22405.256 | | E(HARM)=0.000 E(CDIH)=20.706 E(NCS )=0.000 E(NOE )=62.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=237.108 E(kin)=97.488 temperature=5.539 | | Etotal =262.889 grad(E)=0.487 E(BOND)=114.070 E(ANGL)=93.009 | | E(DIHE)=29.371 E(IMPR)=5.624 E(VDW )=171.417 E(ELEC)=313.046 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5437.634 E(kin)=8668.958 temperature=492.511 | | Etotal =-14106.591 grad(E)=34.536 E(BOND)=3176.196 E(ANGL)=2407.720 | | E(DIHE)=1883.947 E(IMPR)=150.427 E(VDW )=1372.853 E(ELEC)=-23178.703 | | E(HARM)=0.000 E(CDIH)=20.165 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=660.609 E(kin)=120.956 temperature=6.872 | | Etotal =642.512 grad(E)=0.700 E(BOND)=119.574 E(ANGL)=139.102 | | E(DIHE)=36.776 E(IMPR)=15.674 E(VDW )=443.010 E(ELEC)=896.859 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4050.611 E(kin)=8761.079 temperature=497.745 | | Etotal =-12811.690 grad(E)=36.407 E(BOND)=3218.198 E(ANGL)=2686.955 | | E(DIHE)=1884.265 E(IMPR)=183.512 E(VDW )=524.177 E(ELEC)=-21394.063 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4238.877 E(kin)=8751.643 temperature=497.209 | | Etotal =-12990.520 grad(E)=35.610 E(BOND)=3276.605 E(ANGL)=2591.586 | | E(DIHE)=1895.685 E(IMPR)=173.657 E(VDW )=632.080 E(ELEC)=-21646.265 | | E(HARM)=0.000 E(CDIH)=22.146 E(NCS )=0.000 E(NOE )=63.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.727 E(kin)=94.553 temperature=5.372 | | Etotal =156.420 grad(E)=0.558 E(BOND)=105.424 E(ANGL)=67.477 | | E(DIHE)=8.721 E(IMPR)=9.722 E(VDW )=74.493 E(ELEC)=170.612 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5038.048 E(kin)=8696.519 temperature=494.077 | | Etotal =-13734.567 grad(E)=34.894 E(BOND)=3209.666 E(ANGL)=2469.008 | | E(DIHE)=1887.859 E(IMPR)=158.170 E(VDW )=1125.928 E(ELEC)=-22667.891 | | E(HARM)=0.000 E(CDIH)=20.825 E(NCS )=0.000 E(NOE )=61.865 | | 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)=785.296 E(kin)=119.386 temperature=6.783 | | Etotal =748.447 grad(E)=0.829 E(BOND)=124.407 E(ANGL)=148.088 | | E(DIHE)=30.945 E(IMPR)=17.754 E(VDW )=504.610 E(ELEC)=1033.344 | | E(HARM)=0.000 E(CDIH)=6.147 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 | ------------------------------------------------------------------------------- NBONDS: found 767207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3966.280 E(kin)=8781.260 temperature=498.891 | | Etotal =-12747.540 grad(E)=36.487 E(BOND)=3235.115 E(ANGL)=2688.915 | | E(DIHE)=1888.535 E(IMPR)=188.111 E(VDW )=431.921 E(ELEC)=-21263.992 | | E(HARM)=0.000 E(CDIH)=30.628 E(NCS )=0.000 E(NOE )=53.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3967.957 E(kin)=8792.336 temperature=499.521 | | Etotal =-12760.294 grad(E)=35.895 E(BOND)=3302.040 E(ANGL)=2650.536 | | E(DIHE)=1878.147 E(IMPR)=183.947 E(VDW )=543.709 E(ELEC)=-21401.805 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=61.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.872 E(kin)=83.727 temperature=4.757 | | Etotal =84.940 grad(E)=0.433 E(BOND)=96.470 E(ANGL)=73.435 | | E(DIHE)=12.418 E(IMPR)=4.007 E(VDW )=58.340 E(ELEC)=74.835 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4770.525 E(kin)=8720.474 temperature=495.438 | | Etotal =-13490.999 grad(E)=35.144 E(BOND)=3232.759 E(ANGL)=2514.390 | | E(DIHE)=1885.431 E(IMPR)=164.615 E(VDW )=980.374 E(ELEC)=-22351.369 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=61.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=823.214 E(kin)=119.011 temperature=6.761 | | Etotal =774.539 grad(E)=0.866 E(BOND)=124.637 E(ANGL)=154.836 | | E(DIHE)=27.829 E(IMPR)=19.105 E(VDW )=505.355 E(ELEC)=1050.146 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=7.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3842.810 E(kin)=8843.811 temperature=502.445 | | Etotal =-12686.622 grad(E)=35.570 E(BOND)=3186.323 E(ANGL)=2665.320 | | E(DIHE)=1889.006 E(IMPR)=185.853 E(VDW )=602.338 E(ELEC)=-21313.465 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=82.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3872.067 E(kin)=8784.449 temperature=499.073 | | Etotal =-12656.516 grad(E)=35.879 E(BOND)=3308.257 E(ANGL)=2663.241 | | E(DIHE)=1887.996 E(IMPR)=187.968 E(VDW )=506.174 E(ELEC)=-21298.356 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=67.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.319 E(kin)=76.961 temperature=4.372 | | Etotal =92.638 grad(E)=0.420 E(BOND)=98.103 E(ANGL)=61.965 | | E(DIHE)=11.211 E(IMPR)=6.432 E(VDW )=51.709 E(ELEC)=64.803 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4590.834 E(kin)=8733.269 temperature=496.165 | | Etotal =-13324.102 grad(E)=35.291 E(BOND)=3247.859 E(ANGL)=2544.160 | | E(DIHE)=1885.944 E(IMPR)=169.285 E(VDW )=885.534 E(ELEC)=-22140.766 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=62.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=819.899 E(kin)=114.762 temperature=6.520 | | Etotal =770.105 grad(E)=0.850 E(BOND)=123.549 E(ANGL)=153.272 | | E(DIHE)=25.411 E(IMPR)=19.686 E(VDW )=490.734 E(ELEC)=1029.806 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=7.782 | | 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 750341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3683.701 E(kin)=8825.210 temperature=501.388 | | Etotal =-12508.912 grad(E)=35.824 E(BOND)=3319.498 E(ANGL)=2605.510 | | E(DIHE)=1885.223 E(IMPR)=182.875 E(VDW )=613.278 E(ELEC)=-21200.151 | | E(HARM)=0.000 E(CDIH)=28.579 E(NCS )=0.000 E(NOE )=56.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3718.348 E(kin)=8781.613 temperature=498.912 | | Etotal =-12499.961 grad(E)=35.976 E(BOND)=3315.271 E(ANGL)=2693.349 | | E(DIHE)=1875.911 E(IMPR)=181.500 E(VDW )=608.012 E(ELEC)=-21258.534 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=65.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.013 E(kin)=57.962 temperature=3.293 | | Etotal =61.085 grad(E)=0.255 E(BOND)=88.739 E(ANGL)=46.716 | | E(DIHE)=6.421 E(IMPR)=5.637 E(VDW )=22.237 E(ELEC)=83.960 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=9.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4445.419 E(kin)=8741.326 temperature=496.623 | | Etotal =-13186.746 grad(E)=35.405 E(BOND)=3259.094 E(ANGL)=2569.025 | | E(DIHE)=1884.272 E(IMPR)=171.321 E(VDW )=839.280 E(ELEC)=-21993.728 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=63.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=816.328 E(kin)=108.903 temperature=6.187 | | Etotal =767.577 grad(E)=0.823 E(BOND)=121.095 E(ANGL)=151.763 | | E(DIHE)=23.643 E(IMPR)=18.681 E(VDW )=459.851 E(ELEC)=996.507 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=8.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3604.066 E(kin)=8790.226 temperature=499.401 | | Etotal =-12394.292 grad(E)=35.916 E(BOND)=3374.953 E(ANGL)=2655.089 | | E(DIHE)=1880.660 E(IMPR)=163.515 E(VDW )=589.773 E(ELEC)=-21140.752 | | E(HARM)=0.000 E(CDIH)=20.146 E(NCS )=0.000 E(NOE )=62.324 | | 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)=-3655.708 E(kin)=8790.021 temperature=499.389 | | Etotal =-12445.729 grad(E)=36.003 E(BOND)=3311.744 E(ANGL)=2668.280 | | E(DIHE)=1886.792 E(IMPR)=182.948 E(VDW )=602.081 E(ELEC)=-21182.068 | | E(HARM)=0.000 E(CDIH)=23.515 E(NCS )=0.000 E(NOE )=60.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.115 E(kin)=43.787 temperature=2.488 | | Etotal =49.143 grad(E)=0.175 E(BOND)=95.325 E(ANGL)=41.659 | | E(DIHE)=12.734 E(IMPR)=5.433 E(VDW )=25.096 E(ELEC)=82.779 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=12.536 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4332.603 E(kin)=8748.283 temperature=497.018 | | Etotal =-13080.886 grad(E)=35.491 E(BOND)=3266.615 E(ANGL)=2583.204 | | E(DIHE)=1884.632 E(IMPR)=172.982 E(VDW )=805.394 E(ELEC)=-21877.776 | | E(HARM)=0.000 E(CDIH)=21.025 E(NCS )=0.000 E(NOE )=63.037 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=804.756 E(kin)=103.585 temperature=5.885 | | Etotal =756.697 grad(E)=0.793 E(BOND)=119.192 E(ANGL)=145.588 | | E(DIHE)=22.429 E(IMPR)=17.885 E(VDW )=433.858 E(ELEC)=965.822 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=8.883 | | 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 740922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3615.115 E(kin)=8773.458 temperature=498.448 | | Etotal =-12388.573 grad(E)=36.317 E(BOND)=3451.821 E(ANGL)=2682.331 | | E(DIHE)=1864.883 E(IMPR)=181.405 E(VDW )=507.493 E(ELEC)=-21146.215 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=54.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3564.190 E(kin)=8802.961 temperature=500.124 | | Etotal =-12367.150 grad(E)=36.155 E(BOND)=3340.398 E(ANGL)=2681.771 | | E(DIHE)=1861.854 E(IMPR)=179.321 E(VDW )=548.226 E(ELEC)=-21069.144 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=69.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.684 E(kin)=54.338 temperature=3.087 | | Etotal =59.605 grad(E)=0.193 E(BOND)=98.685 E(ANGL)=29.498 | | E(DIHE)=10.294 E(IMPR)=7.028 E(VDW )=26.791 E(ELEC)=69.566 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=10.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4236.552 E(kin)=8755.117 temperature=497.406 | | Etotal =-12991.669 grad(E)=35.574 E(BOND)=3275.838 E(ANGL)=2595.525 | | E(DIHE)=1881.785 E(IMPR)=173.774 E(VDW )=773.248 E(ELEC)=-21776.697 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=63.797 | | 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 400 steps ----------------------- | E(kin)+E(total)=794.593 E(kin)=100.422 temperature=5.705 | | Etotal =746.443 grad(E)=0.777 E(BOND)=119.346 E(ANGL)=140.420 | | E(DIHE)=22.587 E(IMPR)=17.043 E(VDW )=414.762 E(ELEC)=942.515 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3541.828 E(kin)=8817.127 temperature=500.929 | | Etotal =-12358.954 grad(E)=36.102 E(BOND)=3422.402 E(ANGL)=2574.208 | | E(DIHE)=1907.648 E(IMPR)=164.852 E(VDW )=488.324 E(ELEC)=-20995.403 | | E(HARM)=0.000 E(CDIH)=17.933 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)=-3613.740 E(kin)=8792.570 temperature=499.534 | | Etotal =-12406.309 grad(E)=36.134 E(BOND)=3329.149 E(ANGL)=2630.508 | | E(DIHE)=1881.934 E(IMPR)=172.060 E(VDW )=496.067 E(ELEC)=-20999.944 | | E(HARM)=0.000 E(CDIH)=19.026 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 50 steps ----------------------- | E(kin)+E(total)=31.722 E(kin)=52.644 temperature=2.991 | | Etotal =62.921 grad(E)=0.236 E(BOND)=102.030 E(ANGL)=52.699 | | E(DIHE)=15.335 E(IMPR)=7.335 E(VDW )=23.327 E(ELEC)=88.958 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4167.350 E(kin)=8759.279 temperature=497.643 | | Etotal =-12926.629 grad(E)=35.636 E(BOND)=3281.762 E(ANGL)=2599.412 | | E(DIHE)=1881.801 E(IMPR)=173.584 E(VDW )=742.450 E(ELEC)=-21690.391 | | E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=63.919 | | 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 450 steps ----------------------- | E(kin)+E(total)=774.369 E(kin)=97.008 temperature=5.511 | | Etotal =727.702 grad(E)=0.757 E(BOND)=118.736 E(ANGL)=134.001 | | E(DIHE)=21.900 E(IMPR)=16.262 E(VDW )=400.701 E(ELEC)=922.009 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=9.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3592.911 E(kin)=8844.520 temperature=502.485 | | Etotal =-12437.431 grad(E)=35.627 E(BOND)=3452.315 E(ANGL)=2624.090 | | E(DIHE)=1857.174 E(IMPR)=189.964 E(VDW )=599.428 E(ELEC)=-21260.173 | | E(HARM)=0.000 E(CDIH)=30.609 E(NCS )=0.000 E(NOE )=69.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.376 E(kin)=8805.555 temperature=500.272 | | Etotal =-12388.931 grad(E)=36.160 E(BOND)=3344.615 E(ANGL)=2673.316 | | E(DIHE)=1879.607 E(IMPR)=181.049 E(VDW )=572.434 E(ELEC)=-21124.319 | | E(HARM)=0.000 E(CDIH)=18.585 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.610 E(kin)=61.181 temperature=3.476 | | Etotal =65.519 grad(E)=0.349 E(BOND)=90.317 E(ANGL)=67.669 | | E(DIHE)=19.275 E(IMPR)=9.672 E(VDW )=54.431 E(ELEC)=110.807 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=8.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4108.953 E(kin)=8763.906 temperature=497.906 | | Etotal =-12872.859 grad(E)=35.688 E(BOND)=3288.047 E(ANGL)=2606.803 | | E(DIHE)=1881.582 E(IMPR)=174.331 E(VDW )=725.449 E(ELEC)=-21633.784 | | E(HARM)=0.000 E(CDIH)=20.609 E(NCS )=0.000 E(NOE )=64.105 | | 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 500 steps ----------------------- | E(kin)+E(total)=755.294 E(kin)=95.061 temperature=5.401 | | Etotal =709.257 grad(E)=0.744 E(BOND)=117.727 E(ANGL)=130.806 | | E(DIHE)=21.662 E(IMPR)=15.887 E(VDW )=383.931 E(ELEC)=891.716 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=9.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3607.817 E(kin)=8801.406 temperature=500.036 | | Etotal =-12409.223 grad(E)=35.818 E(BOND)=3412.033 E(ANGL)=2587.352 | | E(DIHE)=1894.508 E(IMPR)=184.893 E(VDW )=617.006 E(ELEC)=-21183.329 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=62.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.947 E(kin)=8803.530 temperature=500.157 | | Etotal =-12418.476 grad(E)=36.059 E(BOND)=3330.892 E(ANGL)=2679.271 | | E(DIHE)=1860.072 E(IMPR)=185.318 E(VDW )=595.009 E(ELEC)=-21157.971 | | E(HARM)=0.000 E(CDIH)=19.180 E(NCS )=0.000 E(NOE )=69.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.326 E(kin)=59.514 temperature=3.381 | | Etotal =63.687 grad(E)=0.318 E(BOND)=91.357 E(ANGL)=60.026 | | E(DIHE)=10.831 E(IMPR)=5.509 E(VDW )=11.601 E(ELEC)=73.838 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=9.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4064.043 E(kin)=8767.508 temperature=498.110 | | Etotal =-12831.552 grad(E)=35.722 E(BOND)=3291.942 E(ANGL)=2613.391 | | E(DIHE)=1879.626 E(IMPR)=175.329 E(VDW )=713.591 E(ELEC)=-21590.528 | | E(HARM)=0.000 E(CDIH)=20.479 E(NCS )=0.000 E(NOE )=64.618 | | 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 550 steps ----------------------- | E(kin)+E(total)=734.071 E(kin)=93.096 temperature=5.289 | | Etotal =689.018 grad(E)=0.723 E(BOND)=116.234 E(ANGL)=127.735 | | E(DIHE)=21.806 E(IMPR)=15.562 E(VDW )=367.996 E(ELEC)=861.439 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=9.184 | | 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 735624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3603.602 E(kin)=8692.630 temperature=493.856 | | Etotal =-12296.232 grad(E)=36.166 E(BOND)=3442.279 E(ANGL)=2650.733 | | E(DIHE)=1845.951 E(IMPR)=200.181 E(VDW )=590.795 E(ELEC)=-21133.952 | | E(HARM)=0.000 E(CDIH)=26.621 E(NCS )=0.000 E(NOE )=81.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3612.013 E(kin)=8798.312 temperature=499.860 | | Etotal =-12410.326 grad(E)=35.992 E(BOND)=3316.337 E(ANGL)=2644.732 | | E(DIHE)=1867.628 E(IMPR)=188.332 E(VDW )=636.158 E(ELEC)=-21153.492 | | E(HARM)=0.000 E(CDIH)=21.907 E(NCS )=0.000 E(NOE )=68.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.085 E(kin)=72.894 temperature=4.141 | | Etotal =73.821 grad(E)=0.277 E(BOND)=112.421 E(ANGL)=41.563 | | E(DIHE)=15.620 E(IMPR)=9.192 E(VDW )=26.813 E(ELEC)=73.249 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=9.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4026.374 E(kin)=8770.075 temperature=498.256 | | Etotal =-12796.450 grad(E)=35.744 E(BOND)=3293.975 E(ANGL)=2616.002 | | E(DIHE)=1878.627 E(IMPR)=176.413 E(VDW )=707.138 E(ELEC)=-21554.109 | | E(HARM)=0.000 E(CDIH)=20.598 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=713.890 E(kin)=91.978 temperature=5.226 | | Etotal =670.218 grad(E)=0.701 E(BOND)=116.117 E(ANGL)=123.189 | | E(DIHE)=21.615 E(IMPR)=15.555 E(VDW )=353.064 E(ELEC)=833.831 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=9.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3596.483 E(kin)=8715.387 temperature=495.149 | | Etotal =-12311.869 grad(E)=36.199 E(BOND)=3438.604 E(ANGL)=2668.989 | | E(DIHE)=1817.469 E(IMPR)=191.234 E(VDW )=603.812 E(ELEC)=-21109.728 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=60.385 | | 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)=-3533.859 E(kin)=8801.471 temperature=500.040 | | Etotal =-12335.330 grad(E)=36.063 E(BOND)=3306.763 E(ANGL)=2678.955 | | E(DIHE)=1829.325 E(IMPR)=196.477 E(VDW )=544.705 E(ELEC)=-20989.214 | | E(HARM)=0.000 E(CDIH)=22.976 E(NCS )=0.000 E(NOE )=74.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.551 E(kin)=61.509 temperature=3.495 | | Etotal =65.513 grad(E)=0.254 E(BOND)=94.758 E(ANGL)=46.818 | | E(DIHE)=9.956 E(IMPR)=6.539 E(VDW )=25.067 E(ELEC)=81.771 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=10.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3988.488 E(kin)=8772.490 temperature=498.393 | | Etotal =-12760.979 grad(E)=35.769 E(BOND)=3294.959 E(ANGL)=2620.845 | | E(DIHE)=1874.834 E(IMPR)=177.956 E(VDW )=694.643 E(ELEC)=-21510.655 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=65.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=698.389 E(kin)=90.389 temperature=5.135 | | Etotal =655.795 grad(E)=0.683 E(BOND)=114.666 E(ANGL)=120.243 | | E(DIHE)=24.728 E(IMPR)=15.975 E(VDW )=342.034 E(ELEC)=815.453 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=9.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3562.390 E(kin)=8933.406 temperature=507.535 | | Etotal =-12495.796 grad(E)=35.657 E(BOND)=3350.534 E(ANGL)=2575.782 | | E(DIHE)=1830.295 E(IMPR)=180.567 E(VDW )=579.822 E(ELEC)=-21110.784 | | E(HARM)=0.000 E(CDIH)=24.241 E(NCS )=0.000 E(NOE )=73.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.571 E(kin)=8799.640 temperature=499.936 | | Etotal =-12385.211 grad(E)=36.022 E(BOND)=3297.761 E(ANGL)=2632.518 | | E(DIHE)=1833.798 E(IMPR)=186.199 E(VDW )=573.525 E(ELEC)=-20998.035 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=70.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.659 E(kin)=55.122 temperature=3.132 | | Etotal =57.725 grad(E)=0.306 E(BOND)=90.930 E(ANGL)=44.296 | | E(DIHE)=17.812 E(IMPR)=8.110 E(VDW )=30.468 E(ELEC)=79.993 | | E(HARM)=0.000 E(CDIH)=4.317 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3959.709 E(kin)=8774.430 temperature=498.503 | | Etotal =-12734.138 grad(E)=35.787 E(BOND)=3295.159 E(ANGL)=2621.679 | | E(DIHE)=1871.903 E(IMPR)=178.545 E(VDW )=685.992 E(ELEC)=-21474.040 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=65.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=680.959 E(kin)=88.614 temperature=5.034 | | Etotal =639.493 grad(E)=0.666 E(BOND)=113.138 E(ANGL)=116.511 | | E(DIHE)=26.498 E(IMPR)=15.690 E(VDW )=331.165 E(ELEC)=797.090 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=9.600 | | 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 741303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3574.917 E(kin)=8714.327 temperature=495.089 | | Etotal =-12289.244 grad(E)=36.220 E(BOND)=3368.203 E(ANGL)=2623.330 | | E(DIHE)=1842.033 E(IMPR)=179.668 E(VDW )=643.165 E(ELEC)=-21041.409 | | E(HARM)=0.000 E(CDIH)=17.189 E(NCS )=0.000 E(NOE )=78.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.041 E(kin)=8798.969 temperature=499.898 | | Etotal =-12412.010 grad(E)=35.953 E(BOND)=3291.142 E(ANGL)=2663.371 | | E(DIHE)=1840.348 E(IMPR)=180.100 E(VDW )=568.447 E(ELEC)=-21044.577 | | E(HARM)=0.000 E(CDIH)=19.794 E(NCS )=0.000 E(NOE )=69.365 | | 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)=26.768 E(kin)=58.277 temperature=3.311 | | Etotal =60.709 grad(E)=0.233 E(BOND)=93.854 E(ANGL)=42.515 | | E(DIHE)=14.109 E(IMPR)=2.910 E(VDW )=27.721 E(ELEC)=74.883 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=8.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3936.597 E(kin)=8776.066 temperature=498.596 | | Etotal =-12712.663 grad(E)=35.798 E(BOND)=3294.891 E(ANGL)=2624.458 | | E(DIHE)=1869.799 E(IMPR)=178.649 E(VDW )=678.155 E(ELEC)=-21445.409 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=66.209 | | 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 750 steps ----------------------- | E(kin)+E(total)=663.564 E(kin)=87.137 temperature=4.951 | | Etotal =623.209 grad(E)=0.648 E(BOND)=111.960 E(ANGL)=113.571 | | E(DIHE)=27.029 E(IMPR)=15.182 E(VDW )=321.356 E(ELEC)=777.719 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=9.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3692.693 E(kin)=8793.503 temperature=499.587 | | Etotal =-12486.196 grad(E)=36.053 E(BOND)=3283.311 E(ANGL)=2572.569 | | E(DIHE)=1836.723 E(IMPR)=179.390 E(VDW )=685.091 E(ELEC)=-21131.995 | | E(HARM)=0.000 E(CDIH)=14.124 E(NCS )=0.000 E(NOE )=74.591 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3598.574 E(kin)=8817.898 temperature=500.973 | | Etotal =-12416.473 grad(E)=35.997 E(BOND)=3289.246 E(ANGL)=2640.854 | | E(DIHE)=1832.314 E(IMPR)=189.077 E(VDW )=641.471 E(ELEC)=-21099.124 | | E(HARM)=0.000 E(CDIH)=20.945 E(NCS )=0.000 E(NOE )=68.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.718 E(kin)=53.686 temperature=3.050 | | Etotal =89.855 grad(E)=0.248 E(BOND)=103.633 E(ANGL)=66.176 | | E(DIHE)=11.863 E(IMPR)=6.800 E(VDW )=31.245 E(ELEC)=91.623 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3915.471 E(kin)=8778.680 temperature=498.745 | | Etotal =-12694.151 grad(E)=35.811 E(BOND)=3294.538 E(ANGL)=2625.483 | | E(DIHE)=1867.456 E(IMPR)=179.301 E(VDW )=675.863 E(ELEC)=-21423.766 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=66.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=647.910 E(kin)=86.029 temperature=4.888 | | Etotal =608.079 grad(E)=0.632 E(BOND)=111.466 E(ANGL)=111.273 | | E(DIHE)=27.857 E(IMPR)=15.012 E(VDW )=311.376 E(ELEC)=758.020 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3671.015 E(kin)=8744.393 temperature=496.797 | | Etotal =-12415.408 grad(E)=36.243 E(BOND)=3245.428 E(ANGL)=2657.307 | | E(DIHE)=1848.273 E(IMPR)=172.219 E(VDW )=592.089 E(ELEC)=-21033.827 | | E(HARM)=0.000 E(CDIH)=29.988 E(NCS )=0.000 E(NOE )=73.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.573 E(kin)=8797.903 temperature=499.837 | | Etotal =-12453.476 grad(E)=35.956 E(BOND)=3291.517 E(ANGL)=2597.172 | | E(DIHE)=1843.218 E(IMPR)=181.122 E(VDW )=613.757 E(ELEC)=-21063.725 | | E(HARM)=0.000 E(CDIH)=20.808 E(NCS )=0.000 E(NOE )=62.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.202 E(kin)=52.253 temperature=2.969 | | Etotal =57.034 grad(E)=0.350 E(BOND)=89.664 E(ANGL)=56.896 | | E(DIHE)=8.254 E(IMPR)=4.847 E(VDW )=37.307 E(ELEC)=73.983 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=13.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3900.183 E(kin)=8779.811 temperature=498.809 | | Etotal =-12679.994 grad(E)=35.819 E(BOND)=3294.360 E(ANGL)=2623.818 | | E(DIHE)=1866.031 E(IMPR)=179.408 E(VDW )=672.209 E(ELEC)=-21402.587 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=66.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=631.565 E(kin)=84.538 temperature=4.803 | | Etotal =592.797 grad(E)=0.620 E(BOND)=110.305 E(ANGL)=109.033 | | E(DIHE)=27.693 E(IMPR)=14.617 E(VDW )=302.568 E(ELEC)=740.468 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=9.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3706.636 E(kin)=8895.180 temperature=505.364 | | Etotal =-12601.815 grad(E)=35.567 E(BOND)=3153.018 E(ANGL)=2616.165 | | E(DIHE)=1825.142 E(IMPR)=192.151 E(VDW )=587.425 E(ELEC)=-21063.996 | | E(HARM)=0.000 E(CDIH)=22.508 E(NCS )=0.000 E(NOE )=65.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.968 E(kin)=8807.852 temperature=500.402 | | Etotal =-12474.820 grad(E)=35.870 E(BOND)=3267.546 E(ANGL)=2637.569 | | E(DIHE)=1836.783 E(IMPR)=188.030 E(VDW )=620.495 E(ELEC)=-21117.421 | | E(HARM)=0.000 E(CDIH)=21.164 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)=23.616 E(kin)=60.963 temperature=3.464 | | Etotal =66.841 grad(E)=0.351 E(BOND)=94.585 E(ANGL)=48.359 | | E(DIHE)=9.684 E(IMPR)=9.406 E(VDW )=20.867 E(ELEC)=73.781 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3887.226 E(kin)=8781.369 temperature=498.898 | | Etotal =-12668.595 grad(E)=35.822 E(BOND)=3292.871 E(ANGL)=2624.582 | | E(DIHE)=1864.406 E(IMPR)=179.887 E(VDW )=669.336 E(ELEC)=-21386.744 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=66.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=616.116 E(kin)=83.650 temperature=4.752 | | Etotal =578.224 grad(E)=0.608 E(BOND)=109.663 E(ANGL)=106.619 | | E(DIHE)=27.828 E(IMPR)=14.512 E(VDW )=294.323 E(ELEC)=722.774 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=9.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3684.912 E(kin)=8839.588 temperature=502.205 | | Etotal =-12524.501 grad(E)=35.680 E(BOND)=3222.400 E(ANGL)=2559.792 | | E(DIHE)=1856.355 E(IMPR)=187.886 E(VDW )=676.199 E(ELEC)=-21124.385 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=80.780 | | 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)=-3709.122 E(kin)=8796.321 temperature=499.747 | | Etotal =-12505.443 grad(E)=35.820 E(BOND)=3261.540 E(ANGL)=2634.603 | | E(DIHE)=1855.740 E(IMPR)=181.765 E(VDW )=636.644 E(ELEC)=-21158.541 | | E(HARM)=0.000 E(CDIH)=19.372 E(NCS )=0.000 E(NOE )=63.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.705 E(kin)=51.837 temperature=2.945 | | Etotal =57.648 grad(E)=0.219 E(BOND)=76.020 E(ANGL)=44.961 | | E(DIHE)=13.246 E(IMPR)=5.266 E(VDW )=22.715 E(ELEC)=75.118 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=14.141 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3877.853 E(kin)=8782.156 temperature=498.942 | | Etotal =-12660.008 grad(E)=35.822 E(BOND)=3291.222 E(ANGL)=2625.109 | | E(DIHE)=1863.950 E(IMPR)=179.986 E(VDW )=667.616 E(ELEC)=-21374.734 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=66.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=601.048 E(kin)=82.351 temperature=4.679 | | Etotal =564.134 grad(E)=0.594 E(BOND)=108.380 E(ANGL)=104.310 | | E(DIHE)=27.324 E(IMPR)=14.183 E(VDW )=286.613 E(ELEC)=705.550 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=9.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3689.390 E(kin)=8811.461 temperature=500.607 | | Etotal =-12500.851 grad(E)=35.770 E(BOND)=3205.843 E(ANGL)=2598.835 | | E(DIHE)=1855.107 E(IMPR)=197.601 E(VDW )=624.633 E(ELEC)=-21071.026 | | E(HARM)=0.000 E(CDIH)=22.738 E(NCS )=0.000 E(NOE )=65.418 | | 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)=-3658.879 E(kin)=8801.595 temperature=500.047 | | Etotal =-12460.475 grad(E)=35.876 E(BOND)=3272.600 E(ANGL)=2635.070 | | E(DIHE)=1855.112 E(IMPR)=179.436 E(VDW )=643.920 E(ELEC)=-21121.686 | | E(HARM)=0.000 E(CDIH)=20.826 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.916 E(kin)=57.339 temperature=3.258 | | Etotal =60.285 grad(E)=0.196 E(BOND)=85.612 E(ANGL)=35.809 | | E(DIHE)=4.655 E(IMPR)=8.957 E(VDW )=28.395 E(ELEC)=88.751 | | E(HARM)=0.000 E(CDIH)=5.373 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 1000 steps ----------------------------- | E(kin)+E(total)=-3866.904 E(kin)=8783.128 temperature=498.998 | | Etotal =-12650.032 grad(E)=35.825 E(BOND)=3290.291 E(ANGL)=2625.607 | | E(DIHE)=1863.508 E(IMPR)=179.958 E(VDW )=666.431 E(ELEC)=-21362.081 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=65.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=587.810 E(kin)=81.394 temperature=4.624 | | Etotal =551.732 grad(E)=0.581 E(BOND)=107.433 E(ANGL)=102.007 | | E(DIHE)=26.722 E(IMPR)=13.969 E(VDW )=279.476 E(ELEC)=690.178 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=10.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3589.864 E(kin)=8838.068 temperature=502.119 | | Etotal =-12427.932 grad(E)=35.643 E(BOND)=3144.728 E(ANGL)=2612.112 | | E(DIHE)=1865.874 E(IMPR)=184.166 E(VDW )=476.263 E(ELEC)=-20797.279 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=69.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3630.566 E(kin)=8788.283 temperature=499.290 | | Etotal =-12418.850 grad(E)=35.869 E(BOND)=3265.795 E(ANGL)=2627.577 | | E(DIHE)=1854.650 E(IMPR)=193.554 E(VDW )=504.362 E(ELEC)=-20955.134 | | E(HARM)=0.000 E(CDIH)=22.409 E(NCS )=0.000 E(NOE )=67.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.835 E(kin)=42.733 temperature=2.428 | | Etotal =64.786 grad(E)=0.180 E(BOND)=69.664 E(ANGL)=30.584 | | E(DIHE)=8.911 E(IMPR)=5.022 E(VDW )=45.866 E(ELEC)=107.811 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=9.430 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3855.650 E(kin)=8783.373 temperature=499.012 | | Etotal =-12639.023 grad(E)=35.827 E(BOND)=3289.124 E(ANGL)=2625.701 | | E(DIHE)=1863.086 E(IMPR)=180.605 E(VDW )=658.713 E(ELEC)=-21342.703 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=65.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=575.972 E(kin)=79.985 temperature=4.544 | | Etotal =540.866 grad(E)=0.568 E(BOND)=106.069 E(ANGL)=99.773 | | E(DIHE)=26.219 E(IMPR)=13.979 E(VDW )=275.098 E(ELEC)=679.505 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=10.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3607.586 E(kin)=8819.027 temperature=501.037 | | Etotal =-12426.614 grad(E)=35.927 E(BOND)=3195.140 E(ANGL)=2585.735 | | E(DIHE)=1864.823 E(IMPR)=182.633 E(VDW )=639.001 E(ELEC)=-20981.740 | | E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=62.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.729 E(kin)=8803.589 temperature=500.160 | | Etotal =-12389.317 grad(E)=35.874 E(BOND)=3273.695 E(ANGL)=2637.083 | | E(DIHE)=1868.262 E(IMPR)=180.577 E(VDW )=535.028 E(ELEC)=-20964.411 | | E(HARM)=0.000 E(CDIH)=21.242 E(NCS )=0.000 E(NOE )=59.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.752 E(kin)=45.870 temperature=2.606 | | Etotal =57.267 grad(E)=0.197 E(BOND)=77.048 E(ANGL)=26.164 | | E(DIHE)=7.622 E(IMPR)=6.275 E(VDW )=41.343 E(ELEC)=80.711 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3843.381 E(kin)=8784.292 temperature=499.064 | | Etotal =-12627.673 grad(E)=35.829 E(BOND)=3288.423 E(ANGL)=2626.218 | | E(DIHE)=1863.321 E(IMPR)=180.604 E(VDW )=653.091 E(ELEC)=-21325.508 | | E(HARM)=0.000 E(CDIH)=20.706 E(NCS )=0.000 E(NOE )=65.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=565.589 E(kin)=78.868 temperature=4.481 | | Etotal =531.125 grad(E)=0.557 E(BOND)=104.973 E(ANGL)=97.667 | | E(DIHE)=25.690 E(IMPR)=13.723 E(VDW )=270.149 E(ELEC)=668.763 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=10.235 | | 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 756419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3614.224 E(kin)=9011.824 temperature=511.991 | | Etotal =-12626.048 grad(E)=34.972 E(BOND)=3111.496 E(ANGL)=2564.272 | | E(DIHE)=1850.405 E(IMPR)=175.665 E(VDW )=618.361 E(ELEC)=-21026.700 | | E(HARM)=0.000 E(CDIH)=22.191 E(NCS )=0.000 E(NOE )=58.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3598.936 E(kin)=8804.299 temperature=500.200 | | Etotal =-12403.235 grad(E)=35.818 E(BOND)=3267.890 E(ANGL)=2619.927 | | E(DIHE)=1868.958 E(IMPR)=182.502 E(VDW )=594.506 E(ELEC)=-21023.309 | | E(HARM)=0.000 E(CDIH)=22.782 E(NCS )=0.000 E(NOE )=63.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.910 E(kin)=68.251 temperature=3.878 | | Etotal =77.559 grad(E)=0.303 E(BOND)=91.611 E(ANGL)=55.622 | | E(DIHE)=13.625 E(IMPR)=4.174 E(VDW )=27.415 E(ELEC)=56.627 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3832.753 E(kin)=8785.162 temperature=499.113 | | Etotal =-12617.915 grad(E)=35.828 E(BOND)=3287.530 E(ANGL)=2625.945 | | E(DIHE)=1863.566 E(IMPR)=180.687 E(VDW )=650.544 E(ELEC)=-21312.369 | | E(HARM)=0.000 E(CDIH)=20.796 E(NCS )=0.000 E(NOE )=65.386 | | 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 1150 steps ----------------------- | E(kin)+E(total)=555.467 E(kin)=78.542 temperature=4.462 | | Etotal =521.714 grad(E)=0.548 E(BOND)=104.512 E(ANGL)=96.231 | | E(DIHE)=25.312 E(IMPR)=13.455 E(VDW )=264.542 E(ELEC)=657.066 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3501.225 E(kin)=8747.669 temperature=496.983 | | Etotal =-12248.894 grad(E)=36.135 E(BOND)=3287.008 E(ANGL)=2585.034 | | E(DIHE)=1856.704 E(IMPR)=192.380 E(VDW )=469.432 E(ELEC)=-20732.364 | | E(HARM)=0.000 E(CDIH)=22.758 E(NCS )=0.000 E(NOE )=70.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3581.840 E(kin)=8783.603 temperature=499.025 | | Etotal =-12365.443 grad(E)=35.888 E(BOND)=3270.648 E(ANGL)=2632.985 | | E(DIHE)=1858.562 E(IMPR)=190.088 E(VDW )=629.642 E(ELEC)=-21032.465 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=63.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.702 E(kin)=59.678 temperature=3.391 | | Etotal =79.187 grad(E)=0.386 E(BOND)=83.349 E(ANGL)=43.552 | | E(DIHE)=18.651 E(IMPR)=8.837 E(VDW )=76.816 E(ELEC)=135.726 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=8.754 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3822.298 E(kin)=8785.097 temperature=499.109 | | Etotal =-12607.395 grad(E)=35.831 E(BOND)=3286.827 E(ANGL)=2626.238 | | E(DIHE)=1863.358 E(IMPR)=181.078 E(VDW )=649.673 E(ELEC)=-21300.706 | | E(HARM)=0.000 E(CDIH)=20.822 E(NCS )=0.000 E(NOE )=65.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=546.165 E(kin)=77.848 temperature=4.423 | | Etotal =513.469 grad(E)=0.543 E(BOND)=103.771 E(ANGL)=94.634 | | E(DIHE)=25.089 E(IMPR)=13.427 E(VDW )=259.480 E(ELEC)=646.253 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=10.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3505.652 E(kin)=8816.249 temperature=500.879 | | Etotal =-12321.901 grad(E)=36.240 E(BOND)=3287.590 E(ANGL)=2536.246 | | E(DIHE)=1853.140 E(IMPR)=205.129 E(VDW )=510.904 E(ELEC)=-20800.807 | | E(HARM)=0.000 E(CDIH)=25.026 E(NCS )=0.000 E(NOE )=60.872 | | 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)=-3448.839 E(kin)=8804.851 temperature=500.232 | | Etotal =-12253.690 grad(E)=35.973 E(BOND)=3268.902 E(ANGL)=2654.658 | | E(DIHE)=1857.114 E(IMPR)=191.374 E(VDW )=504.082 E(ELEC)=-20816.669 | | E(HARM)=0.000 E(CDIH)=22.212 E(NCS )=0.000 E(NOE )=64.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.155 E(kin)=62.791 temperature=3.567 | | Etotal =64.382 grad(E)=0.208 E(BOND)=59.969 E(ANGL)=52.601 | | E(DIHE)=6.736 E(IMPR)=6.729 E(VDW )=29.434 E(ELEC)=51.655 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3807.360 E(kin)=8785.887 temperature=499.154 | | Etotal =-12593.247 grad(E)=35.836 E(BOND)=3286.110 E(ANGL)=2627.375 | | E(DIHE)=1863.108 E(IMPR)=181.490 E(VDW )=643.850 E(ELEC)=-21281.345 | | E(HARM)=0.000 E(CDIH)=20.878 E(NCS )=0.000 E(NOE )=65.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=540.133 E(kin)=77.399 temperature=4.397 | | Etotal =508.010 grad(E)=0.534 E(BOND)=102.439 E(ANGL)=93.483 | | E(DIHE)=24.650 E(IMPR)=13.377 E(VDW )=255.901 E(ELEC)=640.345 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=9.988 | | 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 758640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3588.377 E(kin)=8846.776 temperature=502.614 | | Etotal =-12435.154 grad(E)=35.802 E(BOND)=3286.302 E(ANGL)=2569.618 | | E(DIHE)=1844.403 E(IMPR)=191.087 E(VDW )=572.223 E(ELEC)=-20973.773 | | E(HARM)=0.000 E(CDIH)=18.285 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3515.749 E(kin)=8810.538 temperature=500.555 | | Etotal =-12326.286 grad(E)=35.795 E(BOND)=3251.472 E(ANGL)=2625.602 | | E(DIHE)=1854.762 E(IMPR)=198.024 E(VDW )=533.228 E(ELEC)=-20871.561 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=61.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.939 E(kin)=56.478 temperature=3.209 | | Etotal =66.890 grad(E)=0.214 E(BOND)=60.387 E(ANGL)=37.271 | | E(DIHE)=8.222 E(IMPR)=8.645 E(VDW )=33.195 E(ELEC)=49.967 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3796.144 E(kin)=8786.835 temperature=499.208 | | Etotal =-12582.979 grad(E)=35.835 E(BOND)=3284.778 E(ANGL)=2627.307 | | E(DIHE)=1862.787 E(IMPR)=182.126 E(VDW )=639.595 E(ELEC)=-21265.584 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=65.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=532.637 E(kin)=76.847 temperature=4.366 | | Etotal =500.955 grad(E)=0.525 E(BOND)=101.365 E(ANGL)=91.959 | | E(DIHE)=24.278 E(IMPR)=13.603 E(VDW )=251.916 E(ELEC)=632.911 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=9.938 | | 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 758676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3619.595 E(kin)=8697.897 temperature=494.155 | | Etotal =-12317.492 grad(E)=36.153 E(BOND)=3397.761 E(ANGL)=2654.061 | | E(DIHE)=1843.999 E(IMPR)=186.190 E(VDW )=619.409 E(ELEC)=-21112.053 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=78.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.328 E(kin)=8802.064 temperature=500.073 | | Etotal =-12415.392 grad(E)=35.648 E(BOND)=3243.258 E(ANGL)=2637.770 | | E(DIHE)=1833.926 E(IMPR)=193.061 E(VDW )=621.364 E(ELEC)=-21030.728 | | E(HARM)=0.000 E(CDIH)=20.907 E(NCS )=0.000 E(NOE )=65.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.087 E(kin)=50.776 temperature=2.885 | | Etotal =52.592 grad(E)=0.231 E(BOND)=70.487 E(ANGL)=39.183 | | E(DIHE)=6.384 E(IMPR)=4.581 E(VDW )=18.936 E(ELEC)=61.937 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=6.211 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3789.373 E(kin)=8787.399 temperature=499.240 | | Etotal =-12576.772 grad(E)=35.828 E(BOND)=3283.240 E(ANGL)=2627.694 | | E(DIHE)=1861.718 E(IMPR)=182.531 E(VDW )=638.920 E(ELEC)=-21256.885 | | E(HARM)=0.000 E(CDIH)=20.862 E(NCS )=0.000 E(NOE )=65.148 | | 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 1350 steps ----------------------- | E(kin)+E(total)=523.836 E(kin)=76.095 temperature=4.323 | | Etotal =492.713 grad(E)=0.519 E(BOND)=100.697 E(ANGL)=90.576 | | E(DIHE)=24.470 E(IMPR)=13.537 E(VDW )=247.258 E(ELEC)=622.776 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=9.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3530.065 E(kin)=8875.102 temperature=504.223 | | Etotal =-12405.167 grad(E)=35.927 E(BOND)=3318.787 E(ANGL)=2649.999 | | E(DIHE)=1841.207 E(IMPR)=177.426 E(VDW )=569.438 E(ELEC)=-21031.577 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=55.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.307 E(kin)=8794.093 temperature=499.621 | | Etotal =-12369.400 grad(E)=35.709 E(BOND)=3253.050 E(ANGL)=2632.376 | | E(DIHE)=1840.682 E(IMPR)=190.584 E(VDW )=582.494 E(ELEC)=-20950.120 | | E(HARM)=0.000 E(CDIH)=19.149 E(NCS )=0.000 E(NOE )=62.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.488 E(kin)=56.724 temperature=3.223 | | Etotal =66.696 grad(E)=0.321 E(BOND)=73.570 E(ANGL)=55.744 | | E(DIHE)=11.014 E(IMPR)=4.970 E(VDW )=15.565 E(ELEC)=71.327 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=10.175 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3781.728 E(kin)=8787.638 temperature=499.254 | | Etotal =-12569.366 grad(E)=35.824 E(BOND)=3282.162 E(ANGL)=2627.861 | | E(DIHE)=1860.967 E(IMPR)=182.819 E(VDW )=636.905 E(ELEC)=-21245.929 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=65.050 | | 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 1400 steps ----------------------- | E(kin)+E(total)=515.983 E(kin)=75.499 temperature=4.289 | | Etotal =485.526 grad(E)=0.513 E(BOND)=100.012 E(ANGL)=89.570 | | E(DIHE)=24.433 E(IMPR)=13.409 E(VDW )=243.046 E(ELEC)=614.345 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=9.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3538.024 E(kin)=8772.738 temperature=498.407 | | Etotal =-12310.762 grad(E)=35.876 E(BOND)=3371.558 E(ANGL)=2591.079 | | E(DIHE)=1851.382 E(IMPR)=178.200 E(VDW )=510.479 E(ELEC)=-20909.166 | | E(HARM)=0.000 E(CDIH)=21.061 E(NCS )=0.000 E(NOE )=74.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.347 E(kin)=8799.181 temperature=499.910 | | Etotal =-12362.528 grad(E)=35.725 E(BOND)=3242.294 E(ANGL)=2634.022 | | E(DIHE)=1846.910 E(IMPR)=182.919 E(VDW )=526.623 E(ELEC)=-20888.210 | | E(HARM)=0.000 E(CDIH)=22.712 E(NCS )=0.000 E(NOE )=70.203 | | 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)=57.350 E(kin)=67.333 temperature=3.825 | | Etotal =86.128 grad(E)=0.365 E(BOND)=68.744 E(ANGL)=58.935 | | E(DIHE)=5.915 E(IMPR)=3.094 E(VDW )=33.099 E(ELEC)=79.655 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3774.197 E(kin)=8788.036 temperature=499.276 | | Etotal =-12562.234 grad(E)=35.820 E(BOND)=3280.787 E(ANGL)=2628.074 | | E(DIHE)=1860.482 E(IMPR)=182.822 E(VDW )=633.102 E(ELEC)=-21233.594 | | E(HARM)=0.000 E(CDIH)=20.867 E(NCS )=0.000 E(NOE )=65.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=508.683 E(kin)=75.262 temperature=4.276 | | Etotal =478.839 grad(E)=0.509 E(BOND)=99.365 E(ANGL)=88.697 | | E(DIHE)=24.170 E(IMPR)=13.189 E(VDW )=239.744 E(ELEC)=607.359 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=9.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3414.884 E(kin)=8894.374 temperature=505.318 | | Etotal =-12309.258 grad(E)=35.724 E(BOND)=3300.713 E(ANGL)=2565.101 | | E(DIHE)=1836.362 E(IMPR)=185.289 E(VDW )=518.575 E(ELEC)=-20805.769 | | E(HARM)=0.000 E(CDIH)=28.094 E(NCS )=0.000 E(NOE )=62.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3422.694 E(kin)=8788.094 temperature=499.280 | | Etotal =-12210.788 grad(E)=35.863 E(BOND)=3252.872 E(ANGL)=2654.582 | | E(DIHE)=1857.583 E(IMPR)=182.716 E(VDW )=497.720 E(ELEC)=-20744.785 | | E(HARM)=0.000 E(CDIH)=22.770 E(NCS )=0.000 E(NOE )=65.754 | | 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)=50.618 E(kin)=57.097 temperature=3.244 | | Etotal =62.281 grad(E)=0.334 E(BOND)=56.301 E(ANGL)=46.148 | | E(DIHE)=12.942 E(IMPR)=3.379 E(VDW )=22.270 E(ELEC)=60.689 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=5.056 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3762.480 E(kin)=8788.038 temperature=499.277 | | Etotal =-12550.519 grad(E)=35.822 E(BOND)=3279.856 E(ANGL)=2628.957 | | E(DIHE)=1860.386 E(IMPR)=182.819 E(VDW )=628.589 E(ELEC)=-21217.301 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=65.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=504.183 E(kin)=74.727 temperature=4.245 | | Etotal =475.135 grad(E)=0.504 E(BOND)=98.361 E(ANGL)=87.741 | | E(DIHE)=23.887 E(IMPR)=12.982 E(VDW )=236.998 E(ELEC)=603.664 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=9.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3533.777 E(kin)=8823.843 temperature=501.311 | | Etotal =-12357.620 grad(E)=35.558 E(BOND)=3287.115 E(ANGL)=2565.910 | | E(DIHE)=1817.998 E(IMPR)=183.166 E(VDW )=608.937 E(ELEC)=-20911.544 | | E(HARM)=0.000 E(CDIH)=21.650 E(NCS )=0.000 E(NOE )=69.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3461.786 E(kin)=8812.906 temperature=500.689 | | Etotal =-12274.692 grad(E)=35.850 E(BOND)=3240.140 E(ANGL)=2607.187 | | E(DIHE)=1845.557 E(IMPR)=189.491 E(VDW )=553.630 E(ELEC)=-20793.363 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=61.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.780 E(kin)=50.628 temperature=2.876 | | Etotal =66.233 grad(E)=0.323 E(BOND)=72.776 E(ANGL)=37.200 | | E(DIHE)=10.738 E(IMPR)=7.095 E(VDW )=23.191 E(ELEC)=78.899 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3752.781 E(kin)=8788.840 temperature=499.322 | | Etotal =-12541.621 grad(E)=35.823 E(BOND)=3278.575 E(ANGL)=2628.255 | | E(DIHE)=1859.907 E(IMPR)=183.034 E(VDW )=626.171 E(ELEC)=-21203.625 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=65.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=498.865 E(kin)=74.203 temperature=4.216 | | Etotal =470.093 grad(E)=0.500 E(BOND)=97.893 E(ANGL)=86.658 | | E(DIHE)=23.722 E(IMPR)=12.888 E(VDW )=233.558 E(ELEC)=598.721 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=9.668 | | 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 754175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3632.511 E(kin)=8891.673 temperature=505.164 | | Etotal =-12524.183 grad(E)=35.097 E(BOND)=3207.408 E(ANGL)=2508.502 | | E(DIHE)=1850.256 E(IMPR)=184.740 E(VDW )=458.298 E(ELEC)=-20841.875 | | E(HARM)=0.000 E(CDIH)=28.877 E(NCS )=0.000 E(NOE )=79.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3581.973 E(kin)=8814.017 temperature=500.753 | | Etotal =-12395.990 grad(E)=35.683 E(BOND)=3228.275 E(ANGL)=2608.162 | | E(DIHE)=1842.981 E(IMPR)=181.536 E(VDW )=578.674 E(ELEC)=-20926.844 | | E(HARM)=0.000 E(CDIH)=20.414 E(NCS )=0.000 E(NOE )=70.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.546 E(kin)=47.774 temperature=2.714 | | Etotal =54.422 grad(E)=0.340 E(BOND)=51.893 E(ANGL)=49.035 | | E(DIHE)=13.108 E(IMPR)=3.021 E(VDW )=61.137 E(ELEC)=76.039 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3747.443 E(kin)=8789.627 temperature=499.367 | | Etotal =-12537.070 grad(E)=35.818 E(BOND)=3277.003 E(ANGL)=2627.627 | | E(DIHE)=1859.378 E(IMPR)=182.987 E(VDW )=624.687 E(ELEC)=-21194.976 | | E(HARM)=0.000 E(CDIH)=20.935 E(NCS )=0.000 E(NOE )=65.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=491.923 E(kin)=73.651 temperature=4.184 | | Etotal =463.482 grad(E)=0.496 E(BOND)=97.182 E(ANGL)=85.804 | | E(DIHE)=23.648 E(IMPR)=12.699 E(VDW )=230.281 E(ELEC)=591.409 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=9.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3462.668 E(kin)=8816.820 temperature=500.912 | | Etotal =-12279.488 grad(E)=35.645 E(BOND)=3199.605 E(ANGL)=2651.007 | | E(DIHE)=1813.173 E(IMPR)=185.365 E(VDW )=587.009 E(ELEC)=-20796.248 | | E(HARM)=0.000 E(CDIH)=21.527 E(NCS )=0.000 E(NOE )=59.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3570.094 E(kin)=8778.407 temperature=498.729 | | Etotal =-12348.501 grad(E)=35.693 E(BOND)=3230.363 E(ANGL)=2575.450 | | E(DIHE)=1825.427 E(IMPR)=189.458 E(VDW )=536.937 E(ELEC)=-20789.027 | | E(HARM)=0.000 E(CDIH)=18.074 E(NCS )=0.000 E(NOE )=64.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.016 E(kin)=58.531 temperature=3.325 | | Etotal =83.887 grad(E)=0.410 E(BOND)=70.614 E(ANGL)=56.364 | | E(DIHE)=10.193 E(IMPR)=5.315 E(VDW )=78.081 E(ELEC)=65.229 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=6.361 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3742.069 E(kin)=8789.287 temperature=499.348 | | Etotal =-12531.356 grad(E)=35.814 E(BOND)=3275.590 E(ANGL)=2626.046 | | E(DIHE)=1858.349 E(IMPR)=183.183 E(VDW )=622.028 E(ELEC)=-21182.674 | | E(HARM)=0.000 E(CDIH)=20.848 E(NCS )=0.000 E(NOE )=65.274 | | 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 1650 steps ----------------------- | E(kin)+E(total)=485.450 E(kin)=73.264 temperature=4.162 | | Etotal =457.782 grad(E)=0.494 E(BOND)=96.815 E(ANGL)=85.530 | | E(DIHE)=24.068 E(IMPR)=12.588 E(VDW )=227.670 E(ELEC)=586.632 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=9.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3392.867 E(kin)=8795.465 temperature=499.698 | | Etotal =-12188.332 grad(E)=35.998 E(BOND)=3185.873 E(ANGL)=2718.883 | | E(DIHE)=1854.764 E(IMPR)=189.873 E(VDW )=489.741 E(ELEC)=-20707.625 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=60.837 | | 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)=-3449.384 E(kin)=8792.842 temperature=499.549 | | Etotal =-12242.226 grad(E)=35.852 E(BOND)=3240.064 E(ANGL)=2602.103 | | E(DIHE)=1830.381 E(IMPR)=196.666 E(VDW )=534.368 E(ELEC)=-20732.278 | | E(HARM)=0.000 E(CDIH)=22.189 E(NCS )=0.000 E(NOE )=64.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.493 E(kin)=55.425 temperature=3.149 | | Etotal =70.018 grad(E)=0.363 E(BOND)=59.371 E(ANGL)=62.421 | | E(DIHE)=11.730 E(IMPR)=5.313 E(VDW )=39.062 E(ELEC)=59.517 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3733.460 E(kin)=8789.392 temperature=499.353 | | Etotal =-12522.852 grad(E)=35.816 E(BOND)=3274.545 E(ANGL)=2625.342 | | E(DIHE)=1857.527 E(IMPR)=183.580 E(VDW )=619.449 E(ELEC)=-21169.427 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=65.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=480.853 E(kin)=72.804 temperature=4.136 | | Etotal =453.797 grad(E)=0.491 E(BOND)=96.110 E(ANGL)=85.037 | | E(DIHE)=24.261 E(IMPR)=12.642 E(VDW )=224.885 E(ELEC)=583.018 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=9.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3369.986 E(kin)=8895.182 temperature=505.364 | | Etotal =-12265.169 grad(E)=35.805 E(BOND)=3131.981 E(ANGL)=2678.315 | | E(DIHE)=1823.621 E(IMPR)=185.121 E(VDW )=528.575 E(ELEC)=-20683.748 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=57.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3380.769 E(kin)=8800.857 temperature=500.005 | | Etotal =-12181.626 grad(E)=35.933 E(BOND)=3229.821 E(ANGL)=2606.764 | | E(DIHE)=1827.116 E(IMPR)=180.299 E(VDW )=546.209 E(ELEC)=-20660.716 | | E(HARM)=0.000 E(CDIH)=23.567 E(NCS )=0.000 E(NOE )=65.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.360 E(kin)=58.914 temperature=3.347 | | Etotal =62.537 grad(E)=0.372 E(BOND)=59.475 E(ANGL)=48.434 | | E(DIHE)=17.384 E(IMPR)=8.345 E(VDW )=25.539 E(ELEC)=47.068 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=8.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3723.383 E(kin)=8789.719 temperature=499.372 | | Etotal =-12513.103 grad(E)=35.819 E(BOND)=3273.267 E(ANGL)=2624.811 | | E(DIHE)=1856.658 E(IMPR)=183.486 E(VDW )=617.357 E(ELEC)=-21154.893 | | E(HARM)=0.000 E(CDIH)=20.964 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 1750 steps ----------------------- | E(kin)+E(total)=477.576 E(kin)=72.470 temperature=4.117 | | Etotal =450.989 grad(E)=0.488 E(BOND)=95.550 E(ANGL)=84.269 | | E(DIHE)=24.619 E(IMPR)=12.552 E(VDW )=222.027 E(ELEC)=580.900 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=9.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3460.313 E(kin)=8748.795 temperature=497.047 | | Etotal =-12209.108 grad(E)=36.343 E(BOND)=3281.353 E(ANGL)=2658.385 | | E(DIHE)=1855.285 E(IMPR)=194.780 E(VDW )=530.759 E(ELEC)=-20817.168 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=68.525 | | 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)=-3486.766 E(kin)=8810.078 temperature=500.529 | | Etotal =-12296.845 grad(E)=35.834 E(BOND)=3224.417 E(ANGL)=2625.026 | | E(DIHE)=1839.496 E(IMPR)=201.120 E(VDW )=507.704 E(ELEC)=-20782.608 | | E(HARM)=0.000 E(CDIH)=23.672 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)=47.688 E(kin)=63.346 temperature=3.599 | | Etotal =67.207 grad(E)=0.267 E(BOND)=59.630 E(ANGL)=37.687 | | E(DIHE)=6.847 E(IMPR)=6.550 E(VDW )=37.409 E(ELEC)=49.161 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=9.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3716.811 E(kin)=8790.285 temperature=499.404 | | Etotal =-12507.096 grad(E)=35.819 E(BOND)=3271.910 E(ANGL)=2624.817 | | E(DIHE)=1856.181 E(IMPR)=183.976 E(VDW )=614.311 E(ELEC)=-21144.552 | | E(HARM)=0.000 E(CDIH)=21.040 E(NCS )=0.000 E(NOE )=65.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=472.566 E(kin)=72.309 temperature=4.108 | | Etotal =446.240 grad(E)=0.483 E(BOND)=95.076 E(ANGL)=83.327 | | E(DIHE)=24.465 E(IMPR)=12.758 E(VDW )=219.750 E(ELEC)=576.091 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=9.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3486.058 E(kin)=8831.105 temperature=501.723 | | Etotal =-12317.163 grad(E)=35.839 E(BOND)=3129.304 E(ANGL)=2619.760 | | E(DIHE)=1834.818 E(IMPR)=194.321 E(VDW )=436.435 E(ELEC)=-20617.602 | | E(HARM)=0.000 E(CDIH)=23.850 E(NCS )=0.000 E(NOE )=61.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3470.722 E(kin)=8805.695 temperature=500.280 | | Etotal =-12276.417 grad(E)=35.833 E(BOND)=3223.072 E(ANGL)=2597.389 | | E(DIHE)=1838.949 E(IMPR)=185.692 E(VDW )=540.945 E(ELEC)=-20752.627 | | E(HARM)=0.000 E(CDIH)=22.245 E(NCS )=0.000 E(NOE )=67.918 | | 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)=16.533 E(kin)=53.248 temperature=3.025 | | Etotal =54.892 grad(E)=0.273 E(BOND)=52.576 E(ANGL)=47.969 | | E(DIHE)=10.404 E(IMPR)=4.672 E(VDW )=58.528 E(ELEC)=70.606 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=3.775 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3710.160 E(kin)=8790.701 temperature=499.428 | | Etotal =-12500.861 grad(E)=35.820 E(BOND)=3270.590 E(ANGL)=2624.076 | | E(DIHE)=1855.715 E(IMPR)=184.022 E(VDW )=612.328 E(ELEC)=-21133.959 | | E(HARM)=0.000 E(CDIH)=21.072 E(NCS )=0.000 E(NOE )=65.294 | | 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 1850 steps ----------------------- | E(kin)+E(total)=467.849 E(kin)=71.904 temperature=4.085 | | Etotal =441.847 grad(E)=0.479 E(BOND)=94.512 E(ANGL)=82.691 | | E(DIHE)=24.353 E(IMPR)=12.611 E(VDW )=217.300 E(ELEC)=571.914 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3540.142 E(kin)=8850.483 temperature=502.824 | | Etotal =-12390.625 grad(E)=35.742 E(BOND)=3187.282 E(ANGL)=2606.752 | | E(DIHE)=1820.915 E(IMPR)=186.510 E(VDW )=603.717 E(ELEC)=-20853.161 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=47.757 | | 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)=-3472.090 E(kin)=8807.854 temperature=500.402 | | Etotal =-12279.944 grad(E)=35.751 E(BOND)=3206.432 E(ANGL)=2612.078 | | E(DIHE)=1820.134 E(IMPR)=185.797 E(VDW )=523.826 E(ELEC)=-20707.544 | | E(HARM)=0.000 E(CDIH)=21.020 E(NCS )=0.000 E(NOE )=58.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.583 E(kin)=56.868 temperature=3.231 | | Etotal =66.530 grad(E)=0.244 E(BOND)=38.764 E(ANGL)=34.546 | | E(DIHE)=9.040 E(IMPR)=9.167 E(VDW )=39.358 E(ELEC)=88.842 | | E(HARM)=0.000 E(CDIH)=5.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3703.895 E(kin)=8791.153 temperature=499.453 | | Etotal =-12495.047 grad(E)=35.818 E(BOND)=3268.902 E(ANGL)=2623.760 | | E(DIHE)=1854.779 E(IMPR)=184.069 E(VDW )=609.999 E(ELEC)=-21122.738 | | E(HARM)=0.000 E(CDIH)=21.071 E(NCS )=0.000 E(NOE )=65.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=463.251 E(kin)=71.601 temperature=4.068 | | Etotal =437.559 grad(E)=0.474 E(BOND)=94.034 E(ANGL)=81.810 | | E(DIHE)=24.740 E(IMPR)=12.535 E(VDW )=214.984 E(ELEC)=568.634 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=9.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3404.947 E(kin)=8758.979 temperature=497.626 | | Etotal =-12163.926 grad(E)=36.031 E(BOND)=3182.256 E(ANGL)=2606.744 | | E(DIHE)=1842.289 E(IMPR)=190.368 E(VDW )=576.333 E(ELEC)=-20654.028 | | E(HARM)=0.000 E(CDIH)=20.093 E(NCS )=0.000 E(NOE )=72.018 | | 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)=-3517.786 E(kin)=8782.595 temperature=498.967 | | Etotal =-12300.381 grad(E)=35.760 E(BOND)=3214.103 E(ANGL)=2592.549 | | E(DIHE)=1836.916 E(IMPR)=191.481 E(VDW )=588.983 E(ELEC)=-20807.457 | | E(HARM)=0.000 E(CDIH)=19.782 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)=48.464 E(kin)=52.287 temperature=2.971 | | Etotal =77.041 grad(E)=0.227 E(BOND)=43.339 E(ANGL)=37.611 | | E(DIHE)=10.812 E(IMPR)=4.730 E(VDW )=38.387 E(ELEC)=79.430 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3699.123 E(kin)=8790.933 temperature=499.441 | | Etotal =-12490.056 grad(E)=35.816 E(BOND)=3267.497 E(ANGL)=2622.960 | | E(DIHE)=1854.321 E(IMPR)=184.259 E(VDW )=609.460 E(ELEC)=-21114.653 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=65.063 | | 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 1950 steps ----------------------- | E(kin)+E(total)=458.284 E(kin)=71.184 temperature=4.044 | | Etotal =433.183 grad(E)=0.470 E(BOND)=93.482 E(ANGL)=81.129 | | E(DIHE)=24.644 E(IMPR)=12.452 E(VDW )=212.325 E(ELEC)=563.648 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=9.506 | | 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 749981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3524.814 E(kin)=8768.398 temperature=498.161 | | Etotal =-12293.212 grad(E)=35.546 E(BOND)=3163.282 E(ANGL)=2616.196 | | E(DIHE)=1848.793 E(IMPR)=177.420 E(VDW )=551.493 E(ELEC)=-20746.903 | | E(HARM)=0.000 E(CDIH)=33.521 E(NCS )=0.000 E(NOE )=62.984 | | 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)=-3440.830 E(kin)=8814.600 temperature=500.786 | | Etotal =-12255.430 grad(E)=35.770 E(BOND)=3216.262 E(ANGL)=2613.361 | | E(DIHE)=1842.905 E(IMPR)=185.641 E(VDW )=516.356 E(ELEC)=-20717.363 | | E(HARM)=0.000 E(CDIH)=22.483 E(NCS )=0.000 E(NOE )=64.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.503 E(kin)=58.576 temperature=3.328 | | Etotal =80.081 grad(E)=0.346 E(BOND)=48.477 E(ANGL)=36.710 | | E(DIHE)=5.982 E(IMPR)=4.093 E(VDW )=25.968 E(ELEC)=53.864 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=6.807 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3692.665 E(kin)=8791.525 temperature=499.475 | | Etotal =-12484.190 grad(E)=35.815 E(BOND)=3266.216 E(ANGL)=2622.720 | | E(DIHE)=1854.036 E(IMPR)=184.294 E(VDW )=607.133 E(ELEC)=-21104.721 | | E(HARM)=0.000 E(CDIH)=21.074 E(NCS )=0.000 E(NOE )=65.059 | | 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 2000 steps ----------------------- | E(kin)+E(total)=454.388 E(kin)=70.993 temperature=4.033 | | Etotal =429.487 grad(E)=0.467 E(BOND)=92.969 E(ANGL)=80.332 | | E(DIHE)=24.418 E(IMPR)=12.314 E(VDW )=210.197 E(ELEC)=560.068 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=9.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.04405 0.01915 0.04167 ang. mom. [amu A/ps] : 133913.42692 -17545.65162-180583.13935 kin. ener. [Kcal/mol] : 1.42679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 749604 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)=-697.644 E(kin)=8820.993 temperature=501.149 | | Etotal =-9518.638 grad(E)=45.008 E(BOND)=4569.735 E(ANGL)=2680.821 | | E(DIHE)=3081.322 E(IMPR)=248.388 E(VDW )=551.493 E(ELEC)=-20746.903 | | E(HARM)=0.000 E(CDIH)=33.521 E(NCS )=0.000 E(NOE )=62.984 | | 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 749577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2147.496 E(kin)=8797.271 temperature=499.801 | | Etotal =-10944.767 grad(E)=39.058 E(BOND)=3269.861 E(ANGL)=2581.691 | | E(DIHE)=2929.686 E(IMPR)=223.825 E(VDW )=584.256 E(ELEC)=-20640.540 | | E(HARM)=0.000 E(CDIH)=29.695 E(NCS )=0.000 E(NOE )=76.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.369 E(kin)=8965.272 temperature=509.346 | | Etotal =-10809.640 grad(E)=39.639 E(BOND)=3429.213 E(ANGL)=2552.418 | | E(DIHE)=2968.204 E(IMPR)=234.014 E(VDW )=601.529 E(ELEC)=-20692.816 | | E(HARM)=0.000 E(CDIH)=25.284 E(NCS )=0.000 E(NOE )=72.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=343.169 E(kin)=256.631 temperature=14.580 | | Etotal =208.666 grad(E)=1.136 E(BOND)=156.175 E(ANGL)=86.171 | | E(DIHE)=51.533 E(IMPR)=12.586 E(VDW )=22.631 E(ELEC)=45.102 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=11.081 | | 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 748368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2082.482 E(kin)=8821.324 temperature=501.168 | | Etotal =-10903.806 grad(E)=39.127 E(BOND)=3364.462 E(ANGL)=2475.399 | | E(DIHE)=2913.595 E(IMPR)=233.893 E(VDW )=462.749 E(ELEC)=-20440.814 | | E(HARM)=0.000 E(CDIH)=21.545 E(NCS )=0.000 E(NOE )=65.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.917 E(kin)=8794.806 temperature=499.661 | | Etotal =-10941.723 grad(E)=39.253 E(BOND)=3343.003 E(ANGL)=2523.198 | | E(DIHE)=2917.238 E(IMPR)=225.247 E(VDW )=535.682 E(ELEC)=-20578.469 | | E(HARM)=0.000 E(CDIH)=22.022 E(NCS )=0.000 E(NOE )=70.357 | | 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)=33.947 E(kin)=69.375 temperature=3.941 | | Etotal =76.593 grad(E)=0.309 E(BOND)=61.847 E(ANGL)=61.972 | | E(DIHE)=15.723 E(IMPR)=7.121 E(VDW )=31.098 E(ELEC)=61.851 | | E(HARM)=0.000 E(CDIH)=5.050 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 100 steps ----------------------------- | E(kin)+E(total)=-1995.643 E(kin)=8880.039 temperature=504.503 | | Etotal =-10875.682 grad(E)=39.446 E(BOND)=3386.108 E(ANGL)=2537.808 | | E(DIHE)=2942.721 E(IMPR)=229.631 E(VDW )=568.606 E(ELEC)=-20635.642 | | E(HARM)=0.000 E(CDIH)=23.653 E(NCS )=0.000 E(NOE )=71.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=286.954 E(kin)=206.400 temperature=11.726 | | Etotal =170.486 grad(E)=0.855 E(BOND)=126.356 E(ANGL)=76.462 | | E(DIHE)=45.835 E(IMPR)=11.125 E(VDW )=42.703 E(ELEC)=78.732 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=10.128 | | 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 746941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2106.777 E(kin)=8853.007 temperature=502.968 | | Etotal =-10959.784 grad(E)=39.231 E(BOND)=3331.953 E(ANGL)=2533.789 | | E(DIHE)=2907.852 E(IMPR)=246.242 E(VDW )=466.270 E(ELEC)=-20546.676 | | E(HARM)=0.000 E(CDIH)=22.613 E(NCS )=0.000 E(NOE )=78.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.353 E(kin)=8805.028 temperature=500.242 | | Etotal =-10916.381 grad(E)=39.198 E(BOND)=3324.938 E(ANGL)=2545.631 | | E(DIHE)=2894.265 E(IMPR)=237.534 E(VDW )=418.855 E(ELEC)=-20439.538 | | E(HARM)=0.000 E(CDIH)=24.131 E(NCS )=0.000 E(NOE )=77.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.123 E(kin)=58.116 temperature=3.302 | | Etotal =57.844 grad(E)=0.258 E(BOND)=60.512 E(ANGL)=33.552 | | E(DIHE)=15.049 E(IMPR)=3.946 E(VDW )=36.037 E(ELEC)=57.390 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=10.506 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2034.213 E(kin)=8855.035 temperature=503.083 | | Etotal =-10889.248 grad(E)=39.364 E(BOND)=3365.718 E(ANGL)=2540.416 | | E(DIHE)=2926.569 E(IMPR)=232.265 E(VDW )=518.689 E(ELEC)=-20570.274 | | E(HARM)=0.000 E(CDIH)=23.812 E(NCS )=0.000 E(NOE )=73.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.843 E(kin)=175.433 temperature=9.967 | | Etotal =144.431 grad(E)=0.723 E(BOND)=112.677 E(ANGL)=65.471 | | E(DIHE)=44.697 E(IMPR)=10.079 E(VDW )=81.437 E(ELEC)=117.373 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=10.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2017.680 E(kin)=8832.161 temperature=501.783 | | Etotal =-10849.841 grad(E)=38.946 E(BOND)=3300.863 E(ANGL)=2598.558 | | E(DIHE)=2885.445 E(IMPR)=231.886 E(VDW )=427.977 E(ELEC)=-20388.018 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=72.053 | | 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)=-2082.924 E(kin)=8789.370 temperature=499.352 | | Etotal =-10872.294 grad(E)=39.086 E(BOND)=3295.704 E(ANGL)=2601.341 | | E(DIHE)=2900.744 E(IMPR)=235.686 E(VDW )=432.606 E(ELEC)=-20442.272 | | E(HARM)=0.000 E(CDIH)=22.672 E(NCS )=0.000 E(NOE )=81.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.085 E(kin)=59.404 temperature=3.375 | | Etotal =87.700 grad(E)=0.324 E(BOND)=56.897 E(ANGL)=36.185 | | E(DIHE)=14.903 E(IMPR)=7.862 E(VDW )=17.747 E(ELEC)=82.400 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2046.391 E(kin)=8838.619 temperature=502.150 | | Etotal =-10885.010 grad(E)=39.294 E(BOND)=3348.214 E(ANGL)=2555.647 | | E(DIHE)=2920.113 E(IMPR)=233.120 E(VDW )=497.168 E(ELEC)=-20538.274 | | E(HARM)=0.000 E(CDIH)=23.527 E(NCS )=0.000 E(NOE )=75.474 | | 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 200 steps ----------------------- | E(kin)+E(total)=212.074 E(kin)=157.395 temperature=8.942 | | Etotal =132.748 grad(E)=0.658 E(BOND)=106.068 E(ANGL)=65.101 | | E(DIHE)=40.975 E(IMPR)=9.687 E(VDW )=80.263 E(ELEC)=122.889 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=10.471 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00488 0.03621 -0.00786 ang. mom. [amu A/ps] :-204683.27229 -49298.66434 37341.36851 kin. ener. [Kcal/mol] : 0.49276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2369.734 E(kin)=8385.290 temperature=476.395 | | Etotal =-10755.025 grad(E)=38.306 E(BOND)=3233.158 E(ANGL)=2668.325 | | E(DIHE)=2885.445 E(IMPR)=324.640 E(VDW )=427.977 E(ELEC)=-20388.018 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=72.053 | | 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 745365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2975.314 E(kin)=8316.525 temperature=472.488 | | Etotal =-11291.839 grad(E)=36.526 E(BOND)=2973.085 E(ANGL)=2410.649 | | E(DIHE)=2883.525 E(IMPR)=277.515 E(VDW )=344.199 E(ELEC)=-20279.636 | | E(HARM)=0.000 E(CDIH)=19.914 E(NCS )=0.000 E(NOE )=78.909 | | 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)=-2792.998 E(kin)=8429.633 temperature=478.914 | | Etotal =-11222.631 grad(E)=36.569 E(BOND)=2971.294 E(ANGL)=2466.279 | | E(DIHE)=2887.878 E(IMPR)=280.694 E(VDW )=379.289 E(ELEC)=-20308.588 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=79.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.325 E(kin)=80.682 temperature=4.584 | | Etotal =101.757 grad(E)=0.333 E(BOND)=57.211 E(ANGL)=56.632 | | E(DIHE)=7.646 E(IMPR)=14.053 E(VDW )=55.672 E(ELEC)=39.687 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2871.122 E(kin)=8422.194 temperature=478.492 | | Etotal =-11293.316 grad(E)=36.280 E(BOND)=2961.077 E(ANGL)=2360.839 | | E(DIHE)=2901.934 E(IMPR)=267.936 E(VDW )=485.731 E(ELEC)=-20356.506 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=69.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2928.470 E(kin)=8350.629 temperature=474.426 | | Etotal =-11279.099 grad(E)=36.418 E(BOND)=2955.906 E(ANGL)=2395.365 | | E(DIHE)=2892.649 E(IMPR)=269.486 E(VDW )=427.661 E(ELEC)=-20316.804 | | E(HARM)=0.000 E(CDIH)=21.335 E(NCS )=0.000 E(NOE )=75.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.728 E(kin)=43.118 temperature=2.450 | | Etotal =55.938 grad(E)=0.169 E(BOND)=36.367 E(ANGL)=46.365 | | E(DIHE)=9.469 E(IMPR)=9.956 E(VDW )=60.372 E(ELEC)=50.532 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=4.763 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2860.734 E(kin)=8390.131 temperature=476.670 | | Etotal =-11250.865 grad(E)=36.493 E(BOND)=2963.600 E(ANGL)=2430.822 | | E(DIHE)=2890.263 E(IMPR)=275.090 E(VDW )=403.475 E(ELEC)=-20312.696 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=77.645 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.818 E(kin)=75.794 temperature=4.306 | | Etotal =86.827 grad(E)=0.274 E(BOND)=48.549 E(ANGL)=62.735 | | E(DIHE)=8.930 E(IMPR)=13.406 E(VDW )=62.905 E(ELEC)=45.620 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=8.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2878.639 E(kin)=8364.533 temperature=475.216 | | Etotal =-11243.171 grad(E)=36.402 E(BOND)=2949.177 E(ANGL)=2374.325 | | E(DIHE)=2917.344 E(IMPR)=253.922 E(VDW )=601.176 E(ELEC)=-20437.396 | | E(HARM)=0.000 E(CDIH)=18.186 E(NCS )=0.000 E(NOE )=80.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.955 E(kin)=8359.952 temperature=474.956 | | Etotal =-11244.906 grad(E)=36.433 E(BOND)=2967.223 E(ANGL)=2417.994 | | E(DIHE)=2896.535 E(IMPR)=259.839 E(VDW )=558.161 E(ELEC)=-20441.255 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=78.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.661 E(kin)=45.124 temperature=2.564 | | Etotal =48.248 grad(E)=0.259 E(BOND)=43.908 E(ANGL)=25.783 | | E(DIHE)=12.008 E(IMPR)=9.615 E(VDW )=33.973 E(ELEC)=43.996 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2868.808 E(kin)=8380.071 temperature=476.099 | | Etotal =-11248.879 grad(E)=36.473 E(BOND)=2964.808 E(ANGL)=2426.546 | | E(DIHE)=2892.354 E(IMPR)=270.006 E(VDW )=455.037 E(ELEC)=-20355.549 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=78.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.730 E(kin)=68.636 temperature=3.899 | | Etotal =76.222 grad(E)=0.271 E(BOND)=47.084 E(ANGL)=53.683 | | E(DIHE)=10.487 E(IMPR)=14.223 E(VDW )=91.324 E(ELEC)=75.534 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2913.115 E(kin)=8354.722 temperature=474.658 | | Etotal =-11267.838 grad(E)=36.347 E(BOND)=2905.381 E(ANGL)=2423.613 | | E(DIHE)=2955.089 E(IMPR)=255.691 E(VDW )=499.688 E(ELEC)=-20390.500 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.111 E(kin)=8364.472 temperature=475.212 | | Etotal =-11232.584 grad(E)=36.403 E(BOND)=2960.332 E(ANGL)=2424.789 | | E(DIHE)=2937.771 E(IMPR)=262.896 E(VDW )=559.809 E(ELEC)=-20466.316 | | E(HARM)=0.000 E(CDIH)=18.597 E(NCS )=0.000 E(NOE )=69.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.904 E(kin)=47.161 temperature=2.679 | | Etotal =53.441 grad(E)=0.217 E(BOND)=46.616 E(ANGL)=27.542 | | E(DIHE)=21.203 E(IMPR)=8.133 E(VDW )=47.818 E(ELEC)=52.357 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=7.434 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2868.634 E(kin)=8376.172 temperature=475.877 | | Etotal =-11244.805 grad(E)=36.456 E(BOND)=2963.689 E(ANGL)=2426.107 | | E(DIHE)=2903.708 E(IMPR)=268.229 E(VDW )=481.230 E(ELEC)=-20383.241 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=75.951 | | 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 200 steps ----------------------- | E(kin)+E(total)=91.766 E(kin)=64.303 temperature=3.653 | | Etotal =71.562 grad(E)=0.260 E(BOND)=47.008 E(ANGL)=48.494 | | E(DIHE)=24.117 E(IMPR)=13.332 E(VDW )=94.260 E(ELEC)=85.234 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=8.462 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.00485 -0.02718 -0.09253 ang. mom. [amu A/ps] :-171665.84552-107822.81784-260560.65798 kin. ener. [Kcal/mol] : 3.28975 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3161.374 E(kin)=7996.174 temperature=454.288 | | Etotal =-11157.549 grad(E)=35.878 E(BOND)=2847.483 E(ANGL)=2489.524 | | E(DIHE)=2955.089 E(IMPR)=357.968 E(VDW )=499.688 E(ELEC)=-20390.500 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=66.871 | | 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 741152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3744.643 E(kin)=8060.734 temperature=457.956 | | Etotal =-11805.376 grad(E)=34.193 E(BOND)=2657.089 E(ANGL)=2196.840 | | E(DIHE)=2932.628 E(IMPR)=294.341 E(VDW )=608.822 E(ELEC)=-20597.244 | | E(HARM)=0.000 E(CDIH)=25.203 E(NCS )=0.000 E(NOE )=76.944 | | 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)=-3586.378 E(kin)=7992.080 temperature=454.056 | | Etotal =-11578.458 grad(E)=34.626 E(BOND)=2741.886 E(ANGL)=2286.743 | | E(DIHE)=2940.717 E(IMPR)=306.031 E(VDW )=562.422 E(ELEC)=-20502.140 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=69.178 | | 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)=150.783 E(kin)=94.002 temperature=5.341 | | Etotal =115.032 grad(E)=0.420 E(BOND)=58.295 E(ANGL)=54.884 | | E(DIHE)=17.426 E(IMPR)=20.027 E(VDW )=38.575 E(ELEC)=71.519 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=5.060 | | 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 742402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3899.094 E(kin)=7966.855 temperature=452.623 | | Etotal =-11865.949 grad(E)=34.095 E(BOND)=2731.378 E(ANGL)=2201.237 | | E(DIHE)=2896.066 E(IMPR)=276.205 E(VDW )=483.927 E(ELEC)=-20551.260 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=80.836 | | 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)=-3857.298 E(kin)=7937.656 temperature=450.964 | | Etotal =-11794.954 grad(E)=34.399 E(BOND)=2715.224 E(ANGL)=2229.367 | | E(DIHE)=2906.701 E(IMPR)=289.483 E(VDW )=540.346 E(ELEC)=-20569.354 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=76.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.181 E(kin)=63.277 temperature=3.595 | | Etotal =71.156 grad(E)=0.399 E(BOND)=52.490 E(ANGL)=35.388 | | E(DIHE)=16.467 E(IMPR)=13.624 E(VDW )=32.023 E(ELEC)=28.828 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3721.838 E(kin)=7964.868 temperature=452.510 | | Etotal =-11686.706 grad(E)=34.513 E(BOND)=2728.555 E(ANGL)=2258.055 | | E(DIHE)=2923.709 E(IMPR)=297.757 E(VDW )=551.384 E(ELEC)=-20535.747 | | E(HARM)=0.000 E(CDIH)=16.957 E(NCS )=0.000 E(NOE )=72.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.070 E(kin)=84.621 temperature=4.808 | | Etotal =144.449 grad(E)=0.425 E(BOND)=57.048 E(ANGL)=54.362 | | E(DIHE)=24.014 E(IMPR)=19.021 E(VDW )=37.129 E(ELEC)=64.050 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3896.946 E(kin)=7937.199 temperature=450.938 | | Etotal =-11834.146 grad(E)=34.101 E(BOND)=2686.101 E(ANGL)=2195.410 | | E(DIHE)=2900.937 E(IMPR)=293.025 E(VDW )=485.304 E(ELEC)=-20483.443 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=73.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3883.544 E(kin)=7919.236 temperature=449.917 | | Etotal =-11802.779 grad(E)=34.333 E(BOND)=2701.307 E(ANGL)=2220.818 | | E(DIHE)=2907.112 E(IMPR)=283.107 E(VDW )=500.763 E(ELEC)=-20508.073 | | E(HARM)=0.000 E(CDIH)=19.204 E(NCS )=0.000 E(NOE )=72.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.593 E(kin)=51.449 temperature=2.923 | | Etotal =54.542 grad(E)=0.318 E(BOND)=45.605 E(ANGL)=36.860 | | E(DIHE)=8.449 E(IMPR)=8.406 E(VDW )=24.481 E(ELEC)=24.906 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3775.740 E(kin)=7949.657 temperature=451.645 | | Etotal =-11725.397 grad(E)=34.453 E(BOND)=2719.472 E(ANGL)=2245.643 | | E(DIHE)=2918.176 E(IMPR)=292.874 E(VDW )=534.510 E(ELEC)=-20526.522 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=72.743 | | 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)=162.478 E(kin)=78.223 temperature=4.444 | | Etotal =133.776 grad(E)=0.402 E(BOND)=55.027 E(ANGL)=52.261 | | E(DIHE)=21.667 E(IMPR)=17.676 E(VDW )=41.088 E(ELEC)=55.785 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3945.720 E(kin)=7938.756 temperature=451.026 | | Etotal =-11884.477 grad(E)=33.956 E(BOND)=2665.541 E(ANGL)=2234.472 | | E(DIHE)=2904.611 E(IMPR)=277.510 E(VDW )=452.688 E(ELEC)=-20511.788 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=72.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.996 E(kin)=7926.832 temperature=450.349 | | Etotal =-11845.828 grad(E)=34.230 E(BOND)=2695.389 E(ANGL)=2253.599 | | E(DIHE)=2899.234 E(IMPR)=283.513 E(VDW )=453.943 E(ELEC)=-20524.602 | | E(HARM)=0.000 E(CDIH)=16.666 E(NCS )=0.000 E(NOE )=76.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.413 E(kin)=44.306 temperature=2.517 | | Etotal =46.723 grad(E)=0.223 E(BOND)=36.542 E(ANGL)=31.767 | | E(DIHE)=11.657 E(IMPR)=6.448 E(VDW )=37.757 E(ELEC)=34.949 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=9.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3811.554 E(kin)=7943.951 temperature=451.321 | | Etotal =-11755.505 grad(E)=34.397 E(BOND)=2713.451 E(ANGL)=2247.632 | | E(DIHE)=2913.441 E(IMPR)=290.534 E(VDW )=514.368 E(ELEC)=-20526.042 | | E(HARM)=0.000 E(CDIH)=17.446 E(NCS )=0.000 E(NOE )=73.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.149 E(kin)=71.956 temperature=4.088 | | Etotal =129.179 grad(E)=0.378 E(BOND)=52.092 E(ANGL)=48.089 | | E(DIHE)=21.292 E(IMPR)=16.161 E(VDW )=53.289 E(ELEC)=51.381 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=7.388 | | 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] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.01208 -0.02240 -0.03042 ang. mom. [amu A/ps] : 24086.18714 189680.72476 114396.90065 kin. ener. [Kcal/mol] : 0.55500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4232.107 E(kin)=7529.982 temperature=427.802 | | Etotal =-11762.090 grad(E)=33.613 E(BOND)=2620.062 E(ANGL)=2291.334 | | E(DIHE)=2904.611 E(IMPR)=388.513 E(VDW )=452.688 E(ELEC)=-20511.788 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=72.741 | | 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 745956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4607.190 E(kin)=7506.508 temperature=426.469 | | Etotal =-12113.698 grad(E)=33.051 E(BOND)=2554.864 E(ANGL)=2153.887 | | E(DIHE)=2887.839 E(IMPR)=324.690 E(VDW )=579.745 E(ELEC)=-20720.839 | | E(HARM)=0.000 E(CDIH)=19.074 E(NCS )=0.000 E(NOE )=87.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4486.799 E(kin)=7525.984 temperature=427.575 | | Etotal =-12012.783 grad(E)=33.201 E(BOND)=2576.794 E(ANGL)=2156.228 | | E(DIHE)=2901.017 E(IMPR)=332.072 E(VDW )=513.228 E(ELEC)=-20583.906 | | E(HARM)=0.000 E(CDIH)=17.327 E(NCS )=0.000 E(NOE )=74.457 | | 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)=100.003 E(kin)=59.390 temperature=3.374 | | Etotal =82.304 grad(E)=0.231 E(BOND)=37.763 E(ANGL)=44.586 | | E(DIHE)=9.510 E(IMPR)=15.436 E(VDW )=58.030 E(ELEC)=74.822 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4791.251 E(kin)=7510.513 temperature=426.696 | | Etotal =-12301.765 grad(E)=32.687 E(BOND)=2507.935 E(ANGL)=2119.609 | | E(DIHE)=2890.391 E(IMPR)=297.309 E(VDW )=500.895 E(ELEC)=-20700.879 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=70.449 | | 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)=-4733.433 E(kin)=7502.839 temperature=426.260 | | Etotal =-12236.271 grad(E)=32.917 E(BOND)=2547.335 E(ANGL)=2096.954 | | E(DIHE)=2897.945 E(IMPR)=297.981 E(VDW )=551.890 E(ELEC)=-20719.470 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=75.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.497 E(kin)=48.341 temperature=2.746 | | Etotal =44.782 grad(E)=0.212 E(BOND)=29.859 E(ANGL)=24.551 | | E(DIHE)=8.837 E(IMPR)=7.970 E(VDW )=17.238 E(ELEC)=24.700 | | E(HARM)=0.000 E(CDIH)=2.691 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4610.116 E(kin)=7514.411 temperature=426.918 | | Etotal =-12124.527 grad(E)=33.059 E(BOND)=2562.065 E(ANGL)=2126.591 | | E(DIHE)=2899.481 E(IMPR)=315.027 E(VDW )=532.559 E(ELEC)=-20651.688 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=74.933 | | 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)=145.008 E(kin)=55.371 temperature=3.146 | | Etotal =129.910 grad(E)=0.263 E(BOND)=37.091 E(ANGL)=46.623 | | E(DIHE)=9.307 E(IMPR)=21.011 E(VDW )=46.968 E(ELEC)=87.742 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4812.267 E(kin)=7562.494 temperature=429.649 | | Etotal =-12374.761 grad(E)=32.540 E(BOND)=2509.037 E(ANGL)=2085.122 | | E(DIHE)=2913.172 E(IMPR)=259.572 E(VDW )=612.669 E(ELEC)=-20841.516 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=74.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4793.478 E(kin)=7484.859 temperature=425.239 | | Etotal =-12278.337 grad(E)=32.814 E(BOND)=2537.895 E(ANGL)=2072.772 | | E(DIHE)=2895.274 E(IMPR)=286.450 E(VDW )=527.229 E(ELEC)=-20685.251 | | E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=71.362 | | 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)=19.007 E(kin)=45.094 temperature=2.562 | | Etotal =47.196 grad(E)=0.214 E(BOND)=35.881 E(ANGL)=30.068 | | E(DIHE)=8.140 E(IMPR)=9.608 E(VDW )=54.149 E(ELEC)=68.201 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4671.237 E(kin)=7504.561 temperature=426.358 | | Etotal =-12175.797 grad(E)=32.977 E(BOND)=2554.008 E(ANGL)=2108.652 | | E(DIHE)=2898.079 E(IMPR)=305.501 E(VDW )=530.782 E(ELEC)=-20662.876 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=73.743 | | 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)=147.004 E(kin)=53.999 temperature=3.068 | | Etotal =131.342 grad(E)=0.273 E(BOND)=38.421 E(ANGL)=48.930 | | E(DIHE)=9.152 E(IMPR)=22.506 E(VDW )=49.541 E(ELEC)=83.266 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=6.266 | | 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 744956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4820.834 E(kin)=7513.939 temperature=426.891 | | Etotal =-12334.773 grad(E)=32.424 E(BOND)=2539.918 E(ANGL)=2084.835 | | E(DIHE)=2926.630 E(IMPR)=301.132 E(VDW )=563.578 E(ELEC)=-20848.046 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=76.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4851.266 E(kin)=7479.520 temperature=424.935 | | Etotal =-12330.785 grad(E)=32.747 E(BOND)=2541.439 E(ANGL)=2096.461 | | E(DIHE)=2920.136 E(IMPR)=301.162 E(VDW )=586.383 E(ELEC)=-20863.603 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=70.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.647 E(kin)=39.396 temperature=2.238 | | Etotal =42.999 grad(E)=0.273 E(BOND)=33.924 E(ANGL)=33.223 | | E(DIHE)=9.329 E(IMPR)=14.716 E(VDW )=35.839 E(ELEC)=38.943 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=4.067 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4716.244 E(kin)=7498.300 temperature=426.002 | | Etotal =-12214.544 grad(E)=32.920 E(BOND)=2550.866 E(ANGL)=2105.604 | | E(DIHE)=2903.593 E(IMPR)=304.416 E(VDW )=544.683 E(ELEC)=-20713.058 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=72.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.485 E(kin)=51.889 temperature=2.948 | | Etotal =133.807 grad(E)=0.291 E(BOND)=37.742 E(ANGL)=45.819 | | E(DIHE)=13.259 E(IMPR)=20.918 E(VDW )=52.359 E(ELEC)=114.602 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.03844 0.06433 -0.02321 ang. mom. [amu A/ps] : -74181.89812 41741.87544-168536.14102 kin. ener. [Kcal/mol] : 2.17143 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5082.243 E(kin)=7117.618 temperature=404.375 | | Etotal =-12199.861 grad(E)=32.216 E(BOND)=2498.159 E(ANGL)=2141.054 | | E(DIHE)=2926.630 E(IMPR)=421.584 E(VDW )=563.578 E(ELEC)=-20848.046 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=76.485 | | 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 744155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5552.730 E(kin)=7031.685 temperature=399.492 | | Etotal =-12584.414 grad(E)=31.605 E(BOND)=2445.364 E(ANGL)=1980.747 | | E(DIHE)=2904.922 E(IMPR)=303.424 E(VDW )=611.392 E(ELEC)=-20916.614 | | E(HARM)=0.000 E(CDIH)=19.709 E(NCS )=0.000 E(NOE )=66.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5391.511 E(kin)=7096.128 temperature=403.154 | | Etotal =-12487.639 grad(E)=31.668 E(BOND)=2430.893 E(ANGL)=2030.379 | | E(DIHE)=2906.972 E(IMPR)=343.441 E(VDW )=537.327 E(ELEC)=-20828.741 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=76.373 | | 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)=145.835 E(kin)=49.095 temperature=2.789 | | Etotal =121.152 grad(E)=0.229 E(BOND)=34.878 E(ANGL)=48.371 | | E(DIHE)=10.798 E(IMPR)=29.734 E(VDW )=50.966 E(ELEC)=34.955 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5714.456 E(kin)=6999.480 temperature=397.663 | | Etotal =-12713.936 grad(E)=31.545 E(BOND)=2427.475 E(ANGL)=1998.527 | | E(DIHE)=2902.735 E(IMPR)=322.136 E(VDW )=519.549 E(ELEC)=-20969.145 | | E(HARM)=0.000 E(CDIH)=18.460 E(NCS )=0.000 E(NOE )=66.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5612.804 E(kin)=7059.615 temperature=401.079 | | Etotal =-12672.419 grad(E)=31.471 E(BOND)=2404.379 E(ANGL)=1960.554 | | E(DIHE)=2894.873 E(IMPR)=310.240 E(VDW )=578.043 E(ELEC)=-20908.206 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=72.004 | | 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 50 steps ----------------------- | E(kin)+E(total)=59.055 E(kin)=39.117 temperature=2.222 | | Etotal =72.106 grad(E)=0.170 E(BOND)=34.222 E(ANGL)=31.208 | | E(DIHE)=9.105 E(IMPR)=8.525 E(VDW )=70.193 E(ELEC)=31.933 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.683 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5502.158 E(kin)=7077.871 temperature=402.116 | | Etotal =-12580.029 grad(E)=31.569 E(BOND)=2417.636 E(ANGL)=1995.466 | | E(DIHE)=2900.922 E(IMPR)=326.841 E(VDW )=557.685 E(ELEC)=-20868.474 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=74.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.909 E(kin)=47.995 temperature=2.727 | | Etotal =135.921 grad(E)=0.224 E(BOND)=37.007 E(ANGL)=53.626 | | E(DIHE)=11.676 E(IMPR)=27.458 E(VDW )=64.628 E(ELEC)=51.956 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5757.610 E(kin)=7029.863 temperature=399.389 | | Etotal =-12787.473 grad(E)=31.467 E(BOND)=2402.223 E(ANGL)=1917.086 | | E(DIHE)=2900.427 E(IMPR)=333.116 E(VDW )=621.543 E(ELEC)=-21054.870 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=81.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5784.103 E(kin)=7047.277 temperature=400.378 | | Etotal =-12831.380 grad(E)=31.282 E(BOND)=2381.311 E(ANGL)=1942.198 | | E(DIHE)=2909.290 E(IMPR)=313.667 E(VDW )=544.567 E(ELEC)=-21009.604 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=70.826 | | 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)=32.672 E(kin)=37.080 temperature=2.107 | | Etotal =38.355 grad(E)=0.146 E(BOND)=25.833 E(ANGL)=40.414 | | E(DIHE)=6.880 E(IMPR)=13.538 E(VDW )=27.436 E(ELEC)=28.925 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=7.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5596.140 E(kin)=7067.673 temperature=401.537 | | Etotal =-12663.813 grad(E)=31.474 E(BOND)=2405.528 E(ANGL)=1977.710 | | E(DIHE)=2903.711 E(IMPR)=322.449 E(VDW )=553.312 E(ELEC)=-20915.517 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=73.067 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.565 E(kin)=46.926 temperature=2.666 | | Etotal =163.848 grad(E)=0.243 E(BOND)=37.798 E(ANGL)=55.607 | | E(DIHE)=11.056 E(IMPR)=24.542 E(VDW )=55.440 E(ELEC)=80.652 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=8.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5821.625 E(kin)=7013.546 temperature=398.462 | | Etotal =-12835.171 grad(E)=31.403 E(BOND)=2382.282 E(ANGL)=1948.952 | | E(DIHE)=2892.093 E(IMPR)=325.813 E(VDW )=597.221 E(ELEC)=-21070.064 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=67.990 | | 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)=-5814.608 E(kin)=7048.058 temperature=400.423 | | Etotal =-12862.666 grad(E)=31.213 E(BOND)=2379.457 E(ANGL)=1932.625 | | E(DIHE)=2897.750 E(IMPR)=325.741 E(VDW )=591.873 E(ELEC)=-21078.464 | | E(HARM)=0.000 E(CDIH)=17.914 E(NCS )=0.000 E(NOE )=70.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.115 E(kin)=36.903 temperature=2.097 | | Etotal =42.915 grad(E)=0.213 E(BOND)=32.449 E(ANGL)=27.110 | | E(DIHE)=7.456 E(IMPR)=13.946 E(VDW )=28.058 E(ELEC)=36.308 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5650.757 E(kin)=7062.770 temperature=401.259 | | Etotal =-12713.526 grad(E)=31.408 E(BOND)=2399.010 E(ANGL)=1966.439 | | E(DIHE)=2902.221 E(IMPR)=323.272 E(VDW )=562.953 E(ELEC)=-20956.254 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=72.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.171 E(kin)=45.432 temperature=2.581 | | Etotal =167.360 grad(E)=0.261 E(BOND)=38.239 E(ANGL)=53.703 | | E(DIHE)=10.594 E(IMPR)=22.414 E(VDW )=52.734 E(ELEC)=100.928 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=7.333 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.00545 0.02167 -0.02512 ang. mom. [amu A/ps] : 237874.21287 168622.18954 -64421.20641 kin. ener. [Kcal/mol] : 0.39876 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5977.241 E(kin)=6713.516 temperature=381.416 | | Etotal =-12690.757 grad(E)=31.259 E(BOND)=2345.777 E(ANGL)=1999.546 | | E(DIHE)=2892.093 E(IMPR)=456.138 E(VDW )=597.221 E(ELEC)=-21070.064 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6552.782 E(kin)=6535.962 temperature=371.329 | | Etotal =-13088.743 grad(E)=30.769 E(BOND)=2300.212 E(ANGL)=1864.561 | | E(DIHE)=2883.871 E(IMPR)=331.805 E(VDW )=573.220 E(ELEC)=-21135.099 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=77.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6414.420 E(kin)=6668.050 temperature=378.833 | | Etotal =-13082.470 grad(E)=30.545 E(BOND)=2278.256 E(ANGL)=1866.451 | | E(DIHE)=2896.803 E(IMPR)=351.942 E(VDW )=558.699 E(ELEC)=-21126.052 | | E(HARM)=0.000 E(CDIH)=18.715 E(NCS )=0.000 E(NOE )=72.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.766 E(kin)=71.988 temperature=4.090 | | Etotal =123.275 grad(E)=0.312 E(BOND)=34.312 E(ANGL)=35.240 | | E(DIHE)=9.755 E(IMPR)=26.780 E(VDW )=35.812 E(ELEC)=28.702 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6623.058 E(kin)=6594.988 temperature=374.682 | | Etotal =-13218.046 grad(E)=30.478 E(BOND)=2256.149 E(ANGL)=1884.469 | | E(DIHE)=2872.603 E(IMPR)=328.448 E(VDW )=519.340 E(ELEC)=-21164.016 | | E(HARM)=0.000 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=65.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6582.175 E(kin)=6610.425 temperature=375.559 | | Etotal =-13192.600 grad(E)=30.284 E(BOND)=2253.316 E(ANGL)=1854.518 | | E(DIHE)=2891.206 E(IMPR)=320.837 E(VDW )=606.562 E(ELEC)=-21204.754 | | E(HARM)=0.000 E(CDIH)=17.045 E(NCS )=0.000 E(NOE )=68.669 | | 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)=25.005 E(kin)=35.672 temperature=2.027 | | Etotal =43.260 grad(E)=0.224 E(BOND)=33.849 E(ANGL)=35.780 | | E(DIHE)=11.759 E(IMPR)=14.509 E(VDW )=34.554 E(ELEC)=31.272 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=10.327 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6498.298 E(kin)=6639.237 temperature=377.196 | | Etotal =-13137.535 grad(E)=30.414 E(BOND)=2265.786 E(ANGL)=1860.485 | | E(DIHE)=2894.005 E(IMPR)=336.389 E(VDW )=582.630 E(ELEC)=-21165.403 | | E(HARM)=0.000 E(CDIH)=17.880 E(NCS )=0.000 E(NOE )=70.693 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.146 E(kin)=63.699 temperature=3.619 | | Etotal =107.546 grad(E)=0.301 E(BOND)=36.291 E(ANGL)=36.009 | | E(DIHE)=11.160 E(IMPR)=26.566 E(VDW )=42.556 E(ELEC)=49.491 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=9.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6720.965 E(kin)=6611.736 temperature=375.634 | | Etotal =-13332.701 grad(E)=30.035 E(BOND)=2265.858 E(ANGL)=1801.793 | | E(DIHE)=2893.975 E(IMPR)=299.991 E(VDW )=677.376 E(ELEC)=-21366.714 | | E(HARM)=0.000 E(CDIH)=19.577 E(NCS )=0.000 E(NOE )=75.443 | | 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)=-6695.927 E(kin)=6612.297 temperature=375.666 | | Etotal =-13308.224 grad(E)=30.114 E(BOND)=2242.961 E(ANGL)=1840.506 | | E(DIHE)=2878.920 E(IMPR)=317.089 E(VDW )=575.473 E(ELEC)=-21254.460 | | E(HARM)=0.000 E(CDIH)=15.485 E(NCS )=0.000 E(NOE )=75.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.077 E(kin)=36.150 temperature=2.054 | | Etotal =35.792 grad(E)=0.194 E(BOND)=27.353 E(ANGL)=38.015 | | E(DIHE)=7.359 E(IMPR)=17.343 E(VDW )=47.905 E(ELEC)=60.479 | | E(HARM)=0.000 E(CDIH)=4.115 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6564.174 E(kin)=6630.257 temperature=376.686 | | Etotal =-13194.431 grad(E)=30.314 E(BOND)=2258.178 E(ANGL)=1853.825 | | E(DIHE)=2888.976 E(IMPR)=329.956 E(VDW )=580.244 E(ELEC)=-21195.089 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=72.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.008 E(kin)=57.462 temperature=3.265 | | Etotal =120.881 grad(E)=0.305 E(BOND)=35.259 E(ANGL)=37.879 | | E(DIHE)=12.315 E(IMPR)=25.564 E(VDW )=44.539 E(ELEC)=67.931 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=8.560 | | 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 745106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6776.995 E(kin)=6686.216 temperature=379.865 | | Etotal =-13463.211 grad(E)=29.729 E(BOND)=2207.895 E(ANGL)=1780.774 | | E(DIHE)=2891.495 E(IMPR)=331.915 E(VDW )=530.505 E(ELEC)=-21278.219 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=59.499 | | 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)=-6756.558 E(kin)=6608.761 temperature=375.465 | | Etotal =-13365.319 grad(E)=30.074 E(BOND)=2243.253 E(ANGL)=1821.696 | | E(DIHE)=2901.604 E(IMPR)=326.770 E(VDW )=619.980 E(ELEC)=-21356.952 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=66.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.635 E(kin)=33.097 temperature=1.880 | | Etotal =36.070 grad(E)=0.247 E(BOND)=28.111 E(ANGL)=21.562 | | E(DIHE)=8.636 E(IMPR)=9.042 E(VDW )=57.801 E(ELEC)=50.969 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6612.270 E(kin)=6624.883 temperature=376.381 | | Etotal =-13237.153 grad(E)=30.254 E(BOND)=2254.446 E(ANGL)=1845.793 | | E(DIHE)=2892.133 E(IMPR)=329.159 E(VDW )=590.178 E(ELEC)=-21235.554 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=70.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.917 E(kin)=53.263 temperature=3.026 | | Etotal =129.460 grad(E)=0.309 E(BOND)=34.230 E(ANGL)=37.228 | | E(DIHE)=12.739 E(IMPR)=22.638 E(VDW )=51.176 E(ELEC)=94.989 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=8.535 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.03231 0.02256 0.02713 ang. mom. [amu A/ps] : -41573.28500-146703.22629 -46472.03337 kin. ener. [Kcal/mol] : 0.80747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7136.711 E(kin)=6180.856 temperature=351.154 | | Etotal =-13317.568 grad(E)=29.664 E(BOND)=2170.611 E(ANGL)=1830.936 | | E(DIHE)=2891.495 E(IMPR)=464.681 E(VDW )=530.505 E(ELEC)=-21278.219 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=59.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7503.260 E(kin)=6173.992 temperature=350.764 | | Etotal =-13677.253 grad(E)=28.941 E(BOND)=2084.503 E(ANGL)=1704.331 | | E(DIHE)=2883.381 E(IMPR)=302.145 E(VDW )=639.985 E(ELEC)=-21393.113 | | E(HARM)=0.000 E(CDIH)=24.928 E(NCS )=0.000 E(NOE )=76.587 | | 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)=-7396.365 E(kin)=6204.700 temperature=352.509 | | Etotal =-13601.065 grad(E)=29.070 E(BOND)=2098.894 E(ANGL)=1711.468 | | E(DIHE)=2906.329 E(IMPR)=334.809 E(VDW )=556.316 E(ELEC)=-21290.286 | | E(HARM)=0.000 E(CDIH)=14.195 E(NCS )=0.000 E(NOE )=67.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.605 E(kin)=48.521 temperature=2.757 | | Etotal =75.432 grad(E)=0.225 E(BOND)=36.373 E(ANGL)=28.959 | | E(DIHE)=11.385 E(IMPR)=33.388 E(VDW )=33.504 E(ELEC)=50.071 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7663.697 E(kin)=6100.929 temperature=346.613 | | Etotal =-13764.625 grad(E)=29.085 E(BOND)=2099.049 E(ANGL)=1716.162 | | E(DIHE)=2897.380 E(IMPR)=336.207 E(VDW )=659.479 E(ELEC)=-21565.418 | | E(HARM)=0.000 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=72.546 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7630.938 E(kin)=6179.202 temperature=351.060 | | Etotal =-13810.141 grad(E)=28.817 E(BOND)=2085.210 E(ANGL)=1684.012 | | E(DIHE)=2883.784 E(IMPR)=309.388 E(VDW )=614.443 E(ELEC)=-21478.539 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=74.489 | | 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)=82.598 E(kin)=51.701 temperature=2.937 | | Etotal =83.314 grad(E)=0.208 E(BOND)=35.798 E(ANGL)=32.392 | | E(DIHE)=7.287 E(IMPR)=12.601 E(VDW )=36.286 E(ELEC)=77.442 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7513.652 E(kin)=6191.951 temperature=351.785 | | Etotal =-13705.603 grad(E)=28.944 E(BOND)=2092.052 E(ANGL)=1697.740 | | E(DIHE)=2895.056 E(IMPR)=322.099 E(VDW )=585.379 E(ELEC)=-21384.412 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=70.849 | | 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)=150.114 E(kin)=51.732 temperature=2.939 | | Etotal =131.315 grad(E)=0.251 E(BOND)=36.730 E(ANGL)=33.651 | | E(DIHE)=14.780 E(IMPR)=28.255 E(VDW )=45.434 E(ELEC)=114.508 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7828.843 E(kin)=6189.967 temperature=351.672 | | Etotal =-14018.811 grad(E)=28.605 E(BOND)=2042.355 E(ANGL)=1639.052 | | E(DIHE)=2881.719 E(IMPR)=331.640 E(VDW )=728.534 E(ELEC)=-21737.676 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=78.518 | | 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)=-7728.899 E(kin)=6182.829 temperature=351.266 | | Etotal =-13911.728 grad(E)=28.690 E(BOND)=2073.196 E(ANGL)=1682.360 | | E(DIHE)=2886.269 E(IMPR)=315.178 E(VDW )=700.775 E(ELEC)=-21658.448 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=71.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.017 E(kin)=37.345 temperature=2.122 | | Etotal =82.292 grad(E)=0.225 E(BOND)=36.486 E(ANGL)=30.897 | | E(DIHE)=9.258 E(IMPR)=8.420 E(VDW )=40.611 E(ELEC)=92.634 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=13.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7585.401 E(kin)=6188.911 temperature=351.612 | | Etotal =-13774.311 grad(E)=28.859 E(BOND)=2085.767 E(ANGL)=1692.613 | | E(DIHE)=2892.127 E(IMPR)=319.792 E(VDW )=623.845 E(ELEC)=-21475.757 | | E(HARM)=0.000 E(CDIH)=16.095 E(NCS )=0.000 E(NOE )=71.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.173 E(kin)=47.618 temperature=2.705 | | Etotal =152.299 grad(E)=0.271 E(BOND)=37.711 E(ANGL)=33.552 | | E(DIHE)=13.833 E(IMPR)=23.801 E(VDW )=69.894 E(ELEC)=168.195 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=9.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7791.584 E(kin)=6178.659 temperature=351.029 | | Etotal =-13970.244 grad(E)=28.436 E(BOND)=2071.244 E(ANGL)=1663.252 | | E(DIHE)=2874.072 E(IMPR)=340.530 E(VDW )=748.923 E(ELEC)=-21742.503 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=60.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7771.827 E(kin)=6155.283 temperature=349.701 | | Etotal =-13927.110 grad(E)=28.614 E(BOND)=2073.284 E(ANGL)=1664.862 | | E(DIHE)=2891.136 E(IMPR)=320.397 E(VDW )=755.932 E(ELEC)=-21714.645 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=65.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.739 E(kin)=43.097 temperature=2.448 | | Etotal =41.960 grad(E)=0.169 E(BOND)=26.692 E(ANGL)=26.261 | | E(DIHE)=12.154 E(IMPR)=15.270 E(VDW )=27.419 E(ELEC)=34.903 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=9.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7632.007 E(kin)=6180.504 temperature=351.134 | | Etotal =-13812.511 grad(E)=28.798 E(BOND)=2082.646 E(ANGL)=1685.675 | | E(DIHE)=2891.880 E(IMPR)=319.943 E(VDW )=656.866 E(ELEC)=-21535.479 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=69.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.084 E(kin)=48.754 temperature=2.770 | | Etotal =149.043 grad(E)=0.271 E(BOND)=35.692 E(ANGL)=34.075 | | E(DIHE)=13.440 E(IMPR)=21.982 E(VDW )=84.398 E(ELEC)=179.504 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=9.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.03534 0.03038 -0.03734 ang. mom. [amu A/ps] : -36331.38875 -20462.73559 131839.64230 kin. ener. [Kcal/mol] : 1.25822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8076.112 E(kin)=5743.281 temperature=326.294 | | Etotal =-13819.393 grad(E)=28.472 E(BOND)=2036.898 E(ANGL)=1712.237 | | E(DIHE)=2874.072 E(IMPR)=476.742 E(VDW )=748.923 E(ELEC)=-21742.503 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=60.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8631.955 E(kin)=5758.235 temperature=327.144 | | Etotal =-14390.191 grad(E)=27.879 E(BOND)=1967.586 E(ANGL)=1599.325 | | E(DIHE)=2890.744 E(IMPR)=296.666 E(VDW )=815.019 E(ELEC)=-22059.867 | | E(HARM)=0.000 E(CDIH)=24.698 E(NCS )=0.000 E(NOE )=75.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8432.775 E(kin)=5789.151 temperature=328.900 | | Etotal =-14221.926 grad(E)=28.084 E(BOND)=1999.756 E(ANGL)=1628.561 | | E(DIHE)=2886.792 E(IMPR)=322.443 E(VDW )=770.252 E(ELEC)=-21919.770 | | E(HARM)=0.000 E(CDIH)=18.037 E(NCS )=0.000 E(NOE )=72.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.695 E(kin)=48.340 temperature=2.746 | | Etotal =149.067 grad(E)=0.292 E(BOND)=35.120 E(ANGL)=40.219 | | E(DIHE)=9.842 E(IMPR)=34.156 E(VDW )=18.811 E(ELEC)=93.825 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8786.771 E(kin)=5718.690 temperature=324.897 | | Etotal =-14505.461 grad(E)=27.836 E(BOND)=1966.403 E(ANGL)=1610.708 | | E(DIHE)=2894.936 E(IMPR)=318.142 E(VDW )=802.353 E(ELEC)=-22191.321 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=72.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8724.125 E(kin)=5739.082 temperature=326.056 | | Etotal =-14463.206 grad(E)=27.743 E(BOND)=1975.485 E(ANGL)=1611.218 | | E(DIHE)=2903.521 E(IMPR)=321.752 E(VDW )=844.820 E(ELEC)=-22207.723 | | E(HARM)=0.000 E(CDIH)=18.686 E(NCS )=0.000 E(NOE )=69.034 | | 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)=43.583 E(kin)=26.761 temperature=1.520 | | Etotal =45.598 grad(E)=0.163 E(BOND)=21.985 E(ANGL)=23.520 | | E(DIHE)=9.115 E(IMPR)=13.825 E(VDW )=16.802 E(ELEC)=39.922 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8578.450 E(kin)=5764.117 temperature=327.478 | | Etotal =-14342.566 grad(E)=27.913 E(BOND)=1987.621 E(ANGL)=1619.889 | | E(DIHE)=2895.156 E(IMPR)=322.097 E(VDW )=807.536 E(ELEC)=-22063.746 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=70.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.286 E(kin)=46.402 temperature=2.636 | | Etotal =163.414 grad(E)=0.291 E(BOND)=31.712 E(ANGL)=34.067 | | E(DIHE)=12.646 E(IMPR)=26.058 E(VDW )=41.330 E(ELEC)=161.021 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8749.261 E(kin)=5734.382 temperature=325.789 | | Etotal =-14483.642 grad(E)=27.591 E(BOND)=1951.990 E(ANGL)=1596.129 | | E(DIHE)=2893.419 E(IMPR)=306.633 E(VDW )=844.886 E(ELEC)=-22158.893 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=69.562 | | 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)=-8779.334 E(kin)=5715.736 temperature=324.729 | | Etotal =-14495.071 grad(E)=27.679 E(BOND)=1974.464 E(ANGL)=1573.756 | | E(DIHE)=2894.703 E(IMPR)=306.678 E(VDW )=856.617 E(ELEC)=-22189.989 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=73.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.539 E(kin)=31.603 temperature=1.795 | | Etotal =35.653 grad(E)=0.116 E(BOND)=21.052 E(ANGL)=17.301 | | E(DIHE)=5.504 E(IMPR)=12.638 E(VDW )=29.666 E(ELEC)=25.728 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=3.756 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8645.411 E(kin)=5747.990 temperature=326.562 | | Etotal =-14393.401 grad(E)=27.835 E(BOND)=1983.235 E(ANGL)=1604.512 | | E(DIHE)=2895.005 E(IMPR)=316.958 E(VDW )=823.896 E(ELEC)=-22105.827 | | E(HARM)=0.000 E(CDIH)=17.310 E(NCS )=0.000 E(NOE )=71.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.830 E(kin)=47.838 temperature=2.718 | | Etotal =152.953 grad(E)=0.271 E(BOND)=29.268 E(ANGL)=36.694 | | E(DIHE)=10.806 E(IMPR)=23.638 E(VDW )=44.356 E(ELEC)=145.077 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=5.503 | | 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 761854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8752.380 E(kin)=5753.142 temperature=326.854 | | Etotal =-14505.522 grad(E)=27.687 E(BOND)=2027.199 E(ANGL)=1596.728 | | E(DIHE)=2901.870 E(IMPR)=303.070 E(VDW )=804.476 E(ELEC)=-22222.679 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=70.878 | | 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)=-8750.606 E(kin)=5721.456 temperature=325.054 | | Etotal =-14472.062 grad(E)=27.717 E(BOND)=1972.572 E(ANGL)=1616.103 | | E(DIHE)=2900.499 E(IMPR)=312.261 E(VDW )=818.628 E(ELEC)=-22177.204 | | E(HARM)=0.000 E(CDIH)=12.811 E(NCS )=0.000 E(NOE )=72.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.291 E(kin)=39.747 temperature=2.258 | | Etotal =42.446 grad(E)=0.233 E(BOND)=27.213 E(ANGL)=27.340 | | E(DIHE)=8.890 E(IMPR)=12.029 E(VDW )=17.999 E(ELEC)=35.350 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8671.710 E(kin)=5741.356 temperature=326.185 | | Etotal =-14413.066 grad(E)=27.806 E(BOND)=1980.569 E(ANGL)=1607.409 | | E(DIHE)=2896.379 E(IMPR)=315.784 E(VDW )=822.579 E(ELEC)=-22123.672 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=71.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.594 E(kin)=47.364 temperature=2.691 | | Etotal =138.407 grad(E)=0.267 E(BOND)=29.136 E(ANGL)=34.956 | | E(DIHE)=10.630 E(IMPR)=21.433 E(VDW )=39.520 E(ELEC)=130.588 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=6.237 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.01878 0.02602 0.00150 ang. mom. [amu A/ps] : 15152.80763 29804.48870-189084.68963 kin. ener. [Kcal/mol] : 0.36422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9068.020 E(kin)=5305.768 temperature=301.438 | | Etotal =-14373.789 grad(E)=27.774 E(BOND)=1991.996 E(ANGL)=1644.870 | | E(DIHE)=2901.870 E(IMPR)=421.865 E(VDW )=804.476 E(ELEC)=-22222.679 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=70.878 | | 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 763533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9634.182 E(kin)=5284.291 temperature=300.217 | | Etotal =-14918.473 grad(E)=27.034 E(BOND)=1975.234 E(ANGL)=1507.237 | | E(DIHE)=2887.853 E(IMPR)=296.156 E(VDW )=868.396 E(ELEC)=-22531.859 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=67.202 | | 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)=-9432.463 E(kin)=5349.408 temperature=303.917 | | Etotal =-14781.871 grad(E)=27.108 E(BOND)=1919.768 E(ANGL)=1538.101 | | E(DIHE)=2896.512 E(IMPR)=305.903 E(VDW )=827.184 E(ELEC)=-22352.063 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=68.313 | | 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)=188.625 E(kin)=51.514 temperature=2.927 | | Etotal =160.243 grad(E)=0.284 E(BOND)=41.506 E(ANGL)=51.716 | | E(DIHE)=5.737 E(IMPR)=24.941 E(VDW )=28.506 E(ELEC)=77.810 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=3.397 | | 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 763149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9758.342 E(kin)=5276.052 temperature=299.749 | | Etotal =-15034.395 grad(E)=26.577 E(BOND)=1909.076 E(ANGL)=1491.874 | | E(DIHE)=2892.889 E(IMPR)=283.405 E(VDW )=826.119 E(ELEC)=-22535.163 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=77.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9718.726 E(kin)=5294.862 temperature=300.818 | | Etotal =-15013.588 grad(E)=26.738 E(BOND)=1890.003 E(ANGL)=1487.118 | | E(DIHE)=2886.027 E(IMPR)=290.915 E(VDW )=837.850 E(ELEC)=-22496.453 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=76.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.136 E(kin)=24.028 temperature=1.365 | | Etotal =32.492 grad(E)=0.160 E(BOND)=33.501 E(ANGL)=24.804 | | E(DIHE)=7.930 E(IMPR)=10.447 E(VDW )=24.996 E(ELEC)=34.312 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9575.594 E(kin)=5322.135 temperature=302.368 | | Etotal =-14897.730 grad(E)=26.923 E(BOND)=1904.886 E(ANGL)=1512.609 | | E(DIHE)=2891.269 E(IMPR)=298.409 E(VDW )=832.517 E(ELEC)=-22424.258 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=72.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.214 E(kin)=48.573 temperature=2.760 | | Etotal =163.676 grad(E)=0.295 E(BOND)=40.547 E(ANGL)=47.903 | | E(DIHE)=8.683 E(IMPR)=20.537 E(VDW )=27.334 E(ELEC)=93.957 | | E(HARM)=0.000 E(CDIH)=3.775 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 | ------------------------------------------------------------------------------- NBONDS: found 763291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9812.579 E(kin)=5310.435 temperature=301.703 | | Etotal =-15123.014 grad(E)=26.576 E(BOND)=1918.761 E(ANGL)=1407.745 | | E(DIHE)=2881.731 E(IMPR)=301.370 E(VDW )=860.396 E(ELEC)=-22598.411 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=90.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9774.331 E(kin)=5288.572 temperature=300.461 | | Etotal =-15062.903 grad(E)=26.657 E(BOND)=1872.539 E(ANGL)=1482.065 | | E(DIHE)=2894.440 E(IMPR)=299.472 E(VDW )=790.056 E(ELEC)=-22487.303 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=69.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.454 E(kin)=28.772 temperature=1.635 | | Etotal =34.632 grad(E)=0.190 E(BOND)=35.974 E(ANGL)=34.111 | | E(DIHE)=10.492 E(IMPR)=12.546 E(VDW )=25.132 E(ELEC)=52.966 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9641.840 E(kin)=5310.947 temperature=301.732 | | Etotal =-14952.787 grad(E)=26.834 E(BOND)=1894.103 E(ANGL)=1502.428 | | E(DIHE)=2892.326 E(IMPR)=298.764 E(VDW )=818.363 E(ELEC)=-22445.273 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=71.373 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.537 E(kin)=45.816 temperature=2.603 | | Etotal =155.956 grad(E)=0.293 E(BOND)=41.951 E(ANGL)=46.098 | | E(DIHE)=9.444 E(IMPR)=18.273 E(VDW )=33.306 E(ELEC)=87.771 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=6.692 | | 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 764942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9880.535 E(kin)=5329.062 temperature=302.761 | | Etotal =-15209.597 grad(E)=26.282 E(BOND)=1893.322 E(ANGL)=1406.059 | | E(DIHE)=2885.357 E(IMPR)=312.819 E(VDW )=969.956 E(ELEC)=-22764.197 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=70.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9869.751 E(kin)=5288.523 temperature=300.458 | | Etotal =-15158.274 grad(E)=26.585 E(BOND)=1881.294 E(ANGL)=1481.217 | | E(DIHE)=2888.358 E(IMPR)=294.682 E(VDW )=904.935 E(ELEC)=-22692.460 | | E(HARM)=0.000 E(CDIH)=15.986 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)=18.128 E(kin)=25.491 temperature=1.448 | | Etotal =25.580 grad(E)=0.202 E(BOND)=36.182 E(ANGL)=31.324 | | E(DIHE)=3.743 E(IMPR)=16.999 E(VDW )=27.787 E(ELEC)=54.005 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=9.392 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9698.818 E(kin)=5305.341 temperature=301.413 | | Etotal =-15004.159 grad(E)=26.772 E(BOND)=1890.901 E(ANGL)=1497.125 | | E(DIHE)=2891.334 E(IMPR)=297.743 E(VDW )=840.006 E(ELEC)=-22507.070 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=70.458 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.522 E(kin)=42.791 temperature=2.431 | | Etotal =162.242 grad(E)=0.294 E(BOND)=40.963 E(ANGL)=43.857 | | E(DIHE)=8.564 E(IMPR)=18.050 E(VDW )=49.298 E(ELEC)=134.027 | | E(HARM)=0.000 E(CDIH)=3.964 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.01872 0.01623 0.02940 ang. mom. [amu A/ps] : -4699.52344-221860.86830 163652.54690 kin. ener. [Kcal/mol] : 0.52153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10194.810 E(kin)=4898.980 temperature=278.327 | | Etotal =-15093.790 grad(E)=26.468 E(BOND)=1862.883 E(ANGL)=1449.428 | | E(DIHE)=2885.357 E(IMPR)=415.698 E(VDW )=969.956 E(ELEC)=-22764.197 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=70.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10727.224 E(kin)=4864.111 temperature=276.346 | | Etotal =-15591.336 grad(E)=25.413 E(BOND)=1834.654 E(ANGL)=1316.940 | | E(DIHE)=2907.079 E(IMPR)=274.329 E(VDW )=802.695 E(ELEC)=-22814.771 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=73.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10563.737 E(kin)=4904.826 temperature=278.659 | | Etotal =-15468.563 grad(E)=25.698 E(BOND)=1810.021 E(ANGL)=1400.898 | | E(DIHE)=2886.849 E(IMPR)=293.094 E(VDW )=849.417 E(ELEC)=-22795.784 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=70.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.095 E(kin)=53.303 temperature=3.028 | | Etotal =114.902 grad(E)=0.289 E(BOND)=44.923 E(ANGL)=32.911 | | E(DIHE)=9.127 E(IMPR)=29.245 E(VDW )=46.743 E(ELEC)=39.085 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=2.140 | | 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 766549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10807.297 E(kin)=4871.367 temperature=276.758 | | Etotal =-15678.663 grad(E)=25.136 E(BOND)=1814.935 E(ANGL)=1313.649 | | E(DIHE)=2886.441 E(IMPR)=281.807 E(VDW )=936.455 E(ELEC)=-23005.956 | | E(HARM)=0.000 E(CDIH)=17.404 E(NCS )=0.000 E(NOE )=76.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.016 E(kin)=4849.830 temperature=275.534 | | Etotal =-15644.847 grad(E)=25.382 E(BOND)=1777.023 E(ANGL)=1359.218 | | E(DIHE)=2895.268 E(IMPR)=276.464 E(VDW )=859.087 E(ELEC)=-22894.971 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=65.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.469 E(kin)=32.741 temperature=1.860 | | Etotal =43.171 grad(E)=0.220 E(BOND)=40.520 E(ANGL)=33.529 | | E(DIHE)=6.651 E(IMPR)=10.110 E(VDW )=52.894 E(ELEC)=69.732 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10679.377 E(kin)=4877.328 temperature=277.097 | | Etotal =-15556.705 grad(E)=25.540 E(BOND)=1793.522 E(ANGL)=1380.058 | | E(DIHE)=2891.058 E(IMPR)=284.779 E(VDW )=854.252 E(ELEC)=-22845.377 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=67.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.041 E(kin)=52.084 temperature=2.959 | | Etotal =123.702 grad(E)=0.302 E(BOND)=45.849 E(ANGL)=39.217 | | E(DIHE)=9.027 E(IMPR)=23.407 E(VDW )=50.147 E(ELEC)=75.197 | | E(HARM)=0.000 E(CDIH)=3.183 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 768276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10903.573 E(kin)=4866.784 temperature=276.498 | | Etotal =-15770.357 grad(E)=25.381 E(BOND)=1835.055 E(ANGL)=1355.730 | | E(DIHE)=2891.152 E(IMPR)=259.462 E(VDW )=936.425 E(ELEC)=-23124.554 | | E(HARM)=0.000 E(CDIH)=15.341 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10840.541 E(kin)=4853.062 temperature=275.718 | | Etotal =-15693.603 grad(E)=25.353 E(BOND)=1777.658 E(ANGL)=1356.493 | | E(DIHE)=2886.451 E(IMPR)=268.353 E(VDW )=978.174 E(ELEC)=-23047.036 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=72.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.485 E(kin)=30.505 temperature=1.733 | | Etotal =46.167 grad(E)=0.208 E(BOND)=39.643 E(ANGL)=20.511 | | E(DIHE)=7.717 E(IMPR)=12.750 E(VDW )=38.115 E(ELEC)=58.584 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10733.098 E(kin)=4869.240 temperature=276.637 | | Etotal =-15602.338 grad(E)=25.477 E(BOND)=1788.234 E(ANGL)=1372.203 | | E(DIHE)=2889.523 E(IMPR)=279.304 E(VDW )=895.559 E(ELEC)=-22912.597 | | E(HARM)=0.000 E(CDIH)=15.918 E(NCS )=0.000 E(NOE )=69.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.515 E(kin)=47.429 temperature=2.695 | | Etotal =122.787 grad(E)=0.288 E(BOND)=44.511 E(ANGL)=35.902 | | E(DIHE)=8.882 E(IMPR)=21.895 E(VDW )=74.655 E(ELEC)=118.113 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=6.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10993.987 E(kin)=4880.615 temperature=277.283 | | Etotal =-15874.602 grad(E)=25.076 E(BOND)=1782.292 E(ANGL)=1325.241 | | E(DIHE)=2912.282 E(IMPR)=268.377 E(VDW )=904.886 E(ELEC)=-23168.594 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=82.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10955.853 E(kin)=4851.886 temperature=275.651 | | Etotal =-15807.739 grad(E)=25.182 E(BOND)=1767.504 E(ANGL)=1347.959 | | E(DIHE)=2902.407 E(IMPR)=271.240 E(VDW )=905.235 E(ELEC)=-23079.957 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=65.132 | | 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)=24.168 E(kin)=31.142 temperature=1.769 | | Etotal =37.852 grad(E)=0.158 E(BOND)=41.791 E(ANGL)=19.993 | | E(DIHE)=10.407 E(IMPR)=9.999 E(VDW )=27.522 E(ELEC)=36.339 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.220 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10788.787 E(kin)=4864.901 temperature=276.391 | | Etotal =-15653.688 grad(E)=25.404 E(BOND)=1783.051 E(ANGL)=1366.142 | | E(DIHE)=2892.744 E(IMPR)=277.288 E(VDW )=897.978 E(ELEC)=-22954.437 | | E(HARM)=0.000 E(CDIH)=15.124 E(NCS )=0.000 E(NOE )=68.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.696 E(kin)=44.565 temperature=2.532 | | Etotal =139.915 grad(E)=0.291 E(BOND)=44.756 E(ANGL)=34.305 | | E(DIHE)=10.834 E(IMPR)=19.918 E(VDW )=66.234 E(ELEC)=126.669 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=6.413 | | 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] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.03179 -0.01205 -0.03190 ang. mom. [amu A/ps] : -18480.27573 197293.19525 -22895.51417 kin. ener. [Kcal/mol] : 0.76672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11337.067 E(kin)=4436.173 temperature=252.033 | | Etotal =-15773.240 grad(E)=25.399 E(BOND)=1755.936 E(ANGL)=1366.728 | | E(DIHE)=2912.282 E(IMPR)=354.607 E(VDW )=904.886 E(ELEC)=-23168.594 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=82.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11902.061 E(kin)=4438.462 temperature=252.163 | | Etotal =-16340.522 grad(E)=24.535 E(BOND)=1782.290 E(ANGL)=1227.758 | | E(DIHE)=2897.121 E(IMPR)=242.749 E(VDW )=996.498 E(ELEC)=-23566.049 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=62.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11648.057 E(kin)=4469.689 temperature=253.937 | | Etotal =-16117.746 grad(E)=25.085 E(BOND)=1720.372 E(ANGL)=1291.718 | | E(DIHE)=2903.237 E(IMPR)=267.955 E(VDW )=920.355 E(ELEC)=-23303.513 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=69.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.496 E(kin)=30.787 temperature=1.749 | | Etotal =166.450 grad(E)=0.289 E(BOND)=45.038 E(ANGL)=40.038 | | E(DIHE)=10.346 E(IMPR)=20.183 E(VDW )=35.615 E(ELEC)=121.913 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11943.259 E(kin)=4403.871 temperature=250.198 | | Etotal =-16347.130 grad(E)=24.650 E(BOND)=1777.616 E(ANGL)=1270.813 | | E(DIHE)=2880.879 E(IMPR)=231.135 E(VDW )=1047.100 E(ELEC)=-23640.049 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=66.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11912.902 E(kin)=4405.011 temperature=250.263 | | Etotal =-16317.913 grad(E)=24.719 E(BOND)=1711.090 E(ANGL)=1261.520 | | E(DIHE)=2887.174 E(IMPR)=249.601 E(VDW )=1057.188 E(ELEC)=-23564.242 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=65.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.158 E(kin)=17.178 temperature=0.976 | | Etotal =22.981 grad(E)=0.117 E(BOND)=38.810 E(ANGL)=22.046 | | E(DIHE)=6.176 E(IMPR)=7.772 E(VDW )=24.247 E(ELEC)=56.235 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11780.480 E(kin)=4437.350 temperature=252.100 | | Etotal =-16217.830 grad(E)=24.902 E(BOND)=1715.731 E(ANGL)=1276.619 | | E(DIHE)=2895.205 E(IMPR)=258.778 E(VDW )=988.772 E(ELEC)=-23433.878 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=67.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.174 E(kin)=40.832 temperature=2.320 | | Etotal =155.350 grad(E)=0.287 E(BOND)=42.295 E(ANGL)=35.672 | | E(DIHE)=11.709 E(IMPR)=17.835 E(VDW )=74.893 E(ELEC)=161.268 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=5.518 | | 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 775638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11997.949 E(kin)=4421.318 temperature=251.189 | | Etotal =-16419.267 grad(E)=24.303 E(BOND)=1730.557 E(ANGL)=1234.956 | | E(DIHE)=2891.662 E(IMPR)=227.243 E(VDW )=1091.178 E(ELEC)=-23681.908 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=71.260 | | 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)=-11986.761 E(kin)=4406.972 temperature=250.374 | | Etotal =-16393.733 grad(E)=24.612 E(BOND)=1698.254 E(ANGL)=1253.541 | | E(DIHE)=2895.849 E(IMPR)=248.101 E(VDW )=1077.693 E(ELEC)=-23650.106 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=67.914 | | 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)=17.982 E(kin)=21.967 temperature=1.248 | | Etotal =23.564 grad(E)=0.186 E(BOND)=48.724 E(ANGL)=25.750 | | E(DIHE)=5.972 E(IMPR)=9.217 E(VDW )=20.256 E(ELEC)=46.118 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=6.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11849.240 E(kin)=4427.224 temperature=251.525 | | Etotal =-16276.464 grad(E)=24.806 E(BOND)=1709.905 E(ANGL)=1268.927 | | E(DIHE)=2895.420 E(IMPR)=255.219 E(VDW )=1018.412 E(ELEC)=-23505.954 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=67.823 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.696 E(kin)=38.437 temperature=2.184 | | Etotal =152.152 grad(E)=0.292 E(BOND)=45.297 E(ANGL)=34.463 | | E(DIHE)=10.168 E(IMPR)=16.301 E(VDW )=75.054 E(ELEC)=168.633 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12067.528 E(kin)=4367.756 temperature=248.146 | | Etotal =-16435.284 grad(E)=24.650 E(BOND)=1733.015 E(ANGL)=1280.160 | | E(DIHE)=2889.826 E(IMPR)=233.069 E(VDW )=1078.124 E(ELEC)=-23741.390 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=76.195 | | 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)=-12039.441 E(kin)=4408.226 temperature=250.445 | | Etotal =-16447.667 grad(E)=24.571 E(BOND)=1693.363 E(ANGL)=1262.634 | | E(DIHE)=2893.715 E(IMPR)=243.048 E(VDW )=1036.631 E(ELEC)=-23662.051 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=72.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.339 E(kin)=27.718 temperature=1.575 | | Etotal =36.159 grad(E)=0.194 E(BOND)=37.362 E(ANGL)=21.543 | | E(DIHE)=6.513 E(IMPR)=9.647 E(VDW )=25.425 E(ELEC)=49.362 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=5.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11896.790 E(kin)=4422.475 temperature=251.255 | | Etotal =-16319.265 grad(E)=24.747 E(BOND)=1705.770 E(ANGL)=1267.353 | | E(DIHE)=2894.994 E(IMPR)=252.176 E(VDW )=1022.967 E(ELEC)=-23544.978 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=69.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.878 E(kin)=36.984 temperature=2.101 | | Etotal =152.267 grad(E)=0.289 E(BOND)=44.036 E(ANGL)=31.847 | | E(DIHE)=9.417 E(IMPR)=15.822 E(VDW )=66.699 E(ELEC)=162.806 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.00829 -0.01003 -0.02980 ang. mom. [amu A/ps] : -17279.14143-104511.81423 82384.90886 kin. ener. [Kcal/mol] : 0.37309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12394.221 E(kin)=3947.568 temperature=224.274 | | Etotal =-16341.789 grad(E)=25.110 E(BOND)=1708.900 E(ANGL)=1323.106 | | E(DIHE)=2889.826 E(IMPR)=307.733 E(VDW )=1078.124 E(ELEC)=-23741.390 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=76.195 | | 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 779847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12955.432 E(kin)=4022.358 temperature=228.523 | | Etotal =-16977.789 grad(E)=23.660 E(BOND)=1595.201 E(ANGL)=1147.514 | | E(DIHE)=2911.744 E(IMPR)=240.284 E(VDW )=1081.765 E(ELEC)=-24039.445 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=72.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12724.402 E(kin)=4029.893 temperature=228.951 | | Etotal =-16754.295 grad(E)=24.108 E(BOND)=1629.779 E(ANGL)=1206.018 | | E(DIHE)=2889.445 E(IMPR)=247.410 E(VDW )=1034.258 E(ELEC)=-23842.002 | | E(HARM)=0.000 E(CDIH)=13.177 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 50 steps ----------------------- | E(kin)+E(total)=176.733 E(kin)=39.422 temperature=2.240 | | Etotal =158.718 grad(E)=0.329 E(BOND)=46.408 E(ANGL)=44.808 | | E(DIHE)=8.687 E(IMPR)=12.858 E(VDW )=21.627 E(ELEC)=116.091 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=3.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13063.259 E(kin)=3955.619 temperature=224.731 | | Etotal =-17018.877 grad(E)=23.605 E(BOND)=1648.721 E(ANGL)=1137.431 | | E(DIHE)=2877.401 E(IMPR)=238.961 E(VDW )=1219.481 E(ELEC)=-24229.585 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=73.543 | | 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)=-13033.310 E(kin)=3972.042 temperature=225.664 | | Etotal =-17005.351 grad(E)=23.663 E(BOND)=1609.511 E(ANGL)=1157.782 | | E(DIHE)=2899.288 E(IMPR)=231.926 E(VDW )=1106.831 E(ELEC)=-24092.671 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=68.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.914 E(kin)=29.621 temperature=1.683 | | Etotal =36.681 grad(E)=0.142 E(BOND)=45.687 E(ANGL)=25.144 | | E(DIHE)=8.448 E(IMPR)=8.493 E(VDW )=51.913 E(ELEC)=73.004 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12878.856 E(kin)=4000.967 temperature=227.308 | | Etotal =-16879.823 grad(E)=23.885 E(BOND)=1619.645 E(ANGL)=1181.900 | | E(DIHE)=2894.366 E(IMPR)=239.668 E(VDW )=1070.545 E(ELEC)=-23967.337 | | E(HARM)=0.000 E(CDIH)=13.134 E(NCS )=0.000 E(NOE )=68.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.121 E(kin)=45.304 temperature=2.574 | | Etotal =170.369 grad(E)=0.337 E(BOND)=47.150 E(ANGL)=43.608 | | E(DIHE)=9.881 E(IMPR)=13.367 E(VDW )=53.834 E(ELEC)=158.468 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13090.759 E(kin)=3965.016 temperature=225.265 | | Etotal =-17055.774 grad(E)=23.567 E(BOND)=1652.680 E(ANGL)=1134.960 | | E(DIHE)=2906.952 E(IMPR)=240.276 E(VDW )=1263.652 E(ELEC)=-24337.355 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=70.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13065.275 E(kin)=3963.874 temperature=225.200 | | Etotal =-17029.149 grad(E)=23.676 E(BOND)=1619.160 E(ANGL)=1147.333 | | E(DIHE)=2894.389 E(IMPR)=234.696 E(VDW )=1303.048 E(ELEC)=-24308.370 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=67.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.554 E(kin)=17.951 temperature=1.020 | | Etotal =22.498 grad(E)=0.155 E(BOND)=47.530 E(ANGL)=14.855 | | E(DIHE)=8.833 E(IMPR)=7.753 E(VDW )=38.120 E(ELEC)=67.796 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12940.996 E(kin)=3988.603 temperature=226.605 | | Etotal =-16929.599 grad(E)=23.815 E(BOND)=1619.483 E(ANGL)=1170.378 | | E(DIHE)=2894.374 E(IMPR)=238.011 E(VDW )=1148.046 E(ELEC)=-24081.015 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=68.136 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.650 E(kin)=42.207 temperature=2.398 | | Etotal =156.443 grad(E)=0.306 E(BOND)=47.278 E(ANGL)=40.086 | | E(DIHE)=9.544 E(IMPR)=12.027 E(VDW )=120.122 E(ELEC)=210.045 | | E(HARM)=0.000 E(CDIH)=2.836 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 784008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13092.505 E(kin)=3976.623 temperature=225.925 | | Etotal =-17069.127 grad(E)=23.424 E(BOND)=1637.400 E(ANGL)=1138.264 | | E(DIHE)=2890.379 E(IMPR)=228.364 E(VDW )=1139.836 E(ELEC)=-24197.628 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=81.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13107.788 E(kin)=3960.705 temperature=225.020 | | Etotal =-17068.493 grad(E)=23.595 E(BOND)=1614.383 E(ANGL)=1144.193 | | E(DIHE)=2897.134 E(IMPR)=225.306 E(VDW )=1205.210 E(ELEC)=-24238.403 | | E(HARM)=0.000 E(CDIH)=10.991 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 50 steps ----------------------- | E(kin)+E(total)=12.366 E(kin)=22.607 temperature=1.284 | | Etotal =25.280 grad(E)=0.206 E(BOND)=41.960 E(ANGL)=17.971 | | E(DIHE)=7.005 E(IMPR)=10.089 E(VDW )=33.477 E(ELEC)=41.885 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12982.694 E(kin)=3981.628 temperature=226.209 | | Etotal =-16964.322 grad(E)=23.760 E(BOND)=1618.208 E(ANGL)=1163.832 | | E(DIHE)=2895.064 E(IMPR)=234.834 E(VDW )=1162.337 E(ELEC)=-24120.362 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=69.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.363 E(kin)=40.122 temperature=2.279 | | Etotal =148.771 grad(E)=0.300 E(BOND)=46.059 E(ANGL)=37.609 | | E(DIHE)=9.056 E(IMPR)=12.814 E(VDW )=108.235 E(ELEC)=195.377 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=4.785 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.01699 0.03616 0.01937 ang. mom. [amu A/ps] : 35323.06543 74121.72940 153704.42007 kin. ener. [Kcal/mol] : 0.69563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13530.264 E(kin)=3506.861 temperature=199.236 | | Etotal =-17037.124 grad(E)=23.534 E(BOND)=1613.548 E(ANGL)=1175.384 | | E(DIHE)=2890.379 E(IMPR)=247.099 E(VDW )=1139.836 E(ELEC)=-24197.628 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=81.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13993.008 E(kin)=3553.370 temperature=201.878 | | Etotal =-17546.378 grad(E)=22.565 E(BOND)=1546.267 E(ANGL)=1052.490 | | E(DIHE)=2885.515 E(IMPR)=214.692 E(VDW )=1243.976 E(ELEC)=-24580.036 | | E(HARM)=0.000 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=77.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13777.482 E(kin)=3577.841 temperature=203.269 | | Etotal =-17355.322 grad(E)=22.729 E(BOND)=1531.917 E(ANGL)=1077.235 | | E(DIHE)=2884.662 E(IMPR)=215.522 E(VDW )=1152.797 E(ELEC)=-24300.326 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=72.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.985 E(kin)=19.887 temperature=1.130 | | Etotal =130.522 grad(E)=0.254 E(BOND)=26.624 E(ANGL)=23.311 | | E(DIHE)=5.356 E(IMPR)=11.956 E(VDW )=46.359 E(ELEC)=129.213 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=8.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14100.062 E(kin)=3533.456 temperature=200.747 | | Etotal =-17633.518 grad(E)=22.132 E(BOND)=1491.085 E(ANGL)=1039.403 | | E(DIHE)=2868.795 E(IMPR)=210.108 E(VDW )=1325.252 E(ELEC)=-24655.517 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=73.786 | | 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)=-14053.890 E(kin)=3532.586 temperature=200.698 | | Etotal =-17586.476 grad(E)=22.268 E(BOND)=1505.779 E(ANGL)=1051.237 | | E(DIHE)=2879.405 E(IMPR)=206.953 E(VDW )=1349.555 E(ELEC)=-24664.845 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=72.337 | | 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)=21.167 E(kin)=29.243 temperature=1.661 | | Etotal =32.157 grad(E)=0.144 E(BOND)=25.729 E(ANGL)=17.772 | | E(DIHE)=6.245 E(IMPR)=6.571 E(VDW )=37.374 E(ELEC)=46.081 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=4.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13915.686 E(kin)=3555.213 temperature=201.983 | | Etotal =-17470.899 grad(E)=22.499 E(BOND)=1518.848 E(ANGL)=1064.236 | | E(DIHE)=2882.033 E(IMPR)=211.237 E(VDW )=1251.176 E(ELEC)=-24482.585 | | E(HARM)=0.000 E(CDIH)=11.740 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 100 steps ----------------------- | E(kin)+E(total)=169.431 E(kin)=33.724 temperature=1.916 | | Etotal =149.643 grad(E)=0.310 E(BOND)=29.261 E(ANGL)=24.466 | | E(DIHE)=6.383 E(IMPR)=10.556 E(VDW )=107.011 E(ELEC)=206.466 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=6.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14158.870 E(kin)=3487.013 temperature=198.108 | | Etotal =-17645.883 grad(E)=22.294 E(BOND)=1498.962 E(ANGL)=1038.749 | | E(DIHE)=2883.301 E(IMPR)=221.057 E(VDW )=1340.159 E(ELEC)=-24707.193 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=61.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14146.912 E(kin)=3526.706 temperature=200.363 | | Etotal =-17673.617 grad(E)=22.110 E(BOND)=1488.693 E(ANGL)=1042.457 | | E(DIHE)=2887.669 E(IMPR)=210.044 E(VDW )=1303.731 E(ELEC)=-24684.237 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=65.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.647 E(kin)=17.986 temperature=1.022 | | Etotal =29.574 grad(E)=0.109 E(BOND)=17.404 E(ANGL)=15.612 | | E(DIHE)=8.810 E(IMPR)=7.944 E(VDW )=21.977 E(ELEC)=38.584 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13992.761 E(kin)=3545.711 temperature=201.443 | | Etotal =-17538.472 grad(E)=22.369 E(BOND)=1508.796 E(ANGL)=1056.977 | | E(DIHE)=2883.912 E(IMPR)=210.840 E(VDW )=1268.694 E(ELEC)=-24549.802 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=70.244 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.952 E(kin)=32.352 temperature=1.838 | | Etotal =156.053 grad(E)=0.318 E(BOND)=29.561 E(ANGL)=24.202 | | E(DIHE)=7.752 E(IMPR)=9.779 E(VDW )=91.701 E(ELEC)=194.811 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.124 | | 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 789758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14177.086 E(kin)=3533.958 temperature=200.775 | | Etotal =-17711.044 grad(E)=22.107 E(BOND)=1476.359 E(ANGL)=1065.701 | | E(DIHE)=2879.099 E(IMPR)=214.483 E(VDW )=1271.330 E(ELEC)=-24690.764 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=58.412 | | 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)=-14158.803 E(kin)=3523.765 temperature=200.196 | | Etotal =-17682.568 grad(E)=22.070 E(BOND)=1495.758 E(ANGL)=1045.157 | | E(DIHE)=2890.210 E(IMPR)=204.581 E(VDW )=1296.743 E(ELEC)=-24690.050 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=60.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.868 E(kin)=18.756 temperature=1.066 | | Etotal =22.401 grad(E)=0.165 E(BOND)=19.135 E(ANGL)=16.154 | | E(DIHE)=5.636 E(IMPR)=8.927 E(VDW )=32.355 E(ELEC)=36.353 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14034.272 E(kin)=3540.224 temperature=201.131 | | Etotal =-17574.496 grad(E)=22.294 E(BOND)=1505.537 E(ANGL)=1054.022 | | E(DIHE)=2885.486 E(IMPR)=209.275 E(VDW )=1275.707 E(ELEC)=-24584.864 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=67.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.360 E(kin)=31.036 temperature=1.763 | | Etotal =149.275 grad(E)=0.316 E(BOND)=27.907 E(ANGL)=23.037 | | E(DIHE)=7.775 E(IMPR)=9.949 E(VDW )=81.951 E(ELEC)=180.227 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=7.860 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.01943 -0.00713 0.01672 ang. mom. [amu A/ps] : 49742.59482 -63639.79696 156242.35877 kin. ener. [Kcal/mol] : 0.24969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14603.693 E(kin)=3080.067 temperature=174.988 | | Etotal =-17683.759 grad(E)=22.180 E(BOND)=1456.272 E(ANGL)=1103.194 | | E(DIHE)=2879.099 E(IMPR)=224.361 E(VDW )=1271.330 E(ELEC)=-24690.764 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=58.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15027.598 E(kin)=3081.925 temperature=175.094 | | Etotal =-18109.523 grad(E)=21.402 E(BOND)=1465.007 E(ANGL)=946.480 | | E(DIHE)=2888.483 E(IMPR)=203.415 E(VDW )=1383.629 E(ELEC)=-25063.601 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=57.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14854.701 E(kin)=3132.429 temperature=177.963 | | Etotal =-17987.129 grad(E)=21.458 E(BOND)=1443.852 E(ANGL)=984.534 | | E(DIHE)=2887.342 E(IMPR)=201.387 E(VDW )=1276.333 E(ELEC)=-24858.033 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=64.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.581 E(kin)=27.175 temperature=1.544 | | Etotal =123.754 grad(E)=0.288 E(BOND)=18.913 E(ANGL)=35.132 | | E(DIHE)=3.571 E(IMPR)=6.712 E(VDW )=55.129 E(ELEC)=129.772 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15157.908 E(kin)=3119.237 temperature=177.214 | | Etotal =-18277.144 grad(E)=20.490 E(BOND)=1407.967 E(ANGL)=928.659 | | E(DIHE)=2872.464 E(IMPR)=184.018 E(VDW )=1374.727 E(ELEC)=-25139.025 | | E(HARM)=0.000 E(CDIH)=14.224 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)=-15112.127 E(kin)=3095.809 temperature=175.883 | | Etotal =-18207.936 grad(E)=21.011 E(BOND)=1419.768 E(ANGL)=946.564 | | E(DIHE)=2885.953 E(IMPR)=191.519 E(VDW )=1348.252 E(ELEC)=-25077.675 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=65.454 | | 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)=35.998 E(kin)=22.525 temperature=1.280 | | Etotal =35.046 grad(E)=0.257 E(BOND)=23.904 E(ANGL)=17.048 | | E(DIHE)=4.553 E(IMPR)=8.618 E(VDW )=27.318 E(ELEC)=30.500 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=6.943 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14983.414 E(kin)=3114.119 temperature=176.923 | | Etotal =-18097.533 grad(E)=21.235 E(BOND)=1431.810 E(ANGL)=965.549 | | E(DIHE)=2886.648 E(IMPR)=196.453 E(VDW )=1312.292 E(ELEC)=-24967.854 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=64.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.760 E(kin)=30.954 temperature=1.759 | | Etotal =143.040 grad(E)=0.353 E(BOND)=24.689 E(ANGL)=33.509 | | E(DIHE)=4.150 E(IMPR)=9.165 E(VDW )=56.443 E(ELEC)=144.728 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=6.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15203.915 E(kin)=3093.627 temperature=175.759 | | Etotal =-18297.543 grad(E)=20.704 E(BOND)=1438.610 E(ANGL)=913.529 | | E(DIHE)=2876.514 E(IMPR)=181.360 E(VDW )=1418.698 E(ELEC)=-25213.964 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=76.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15206.488 E(kin)=3085.700 temperature=175.308 | | Etotal =-18292.188 grad(E)=20.884 E(BOND)=1414.329 E(ANGL)=948.108 | | E(DIHE)=2873.814 E(IMPR)=185.687 E(VDW )=1416.171 E(ELEC)=-25212.883 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=70.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.857 E(kin)=25.195 temperature=1.431 | | Etotal =29.373 grad(E)=0.243 E(BOND)=18.904 E(ANGL)=16.555 | | E(DIHE)=4.735 E(IMPR)=5.361 E(VDW )=13.074 E(ELEC)=39.239 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.572 | | 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)=-15057.772 E(kin)=3104.646 temperature=176.385 | | Etotal =-18162.418 grad(E)=21.118 E(BOND)=1425.983 E(ANGL)=959.735 | | E(DIHE)=2882.370 E(IMPR)=192.865 E(VDW )=1346.918 E(ELEC)=-25049.530 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=66.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.664 E(kin)=32.091 temperature=1.823 | | Etotal =149.493 grad(E)=0.360 E(BOND)=24.360 E(ANGL)=30.125 | | E(DIHE)=7.453 E(IMPR)=9.557 E(VDW )=67.667 E(ELEC)=166.791 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=6.454 | | 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 795436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15216.991 E(kin)=3087.529 temperature=175.412 | | Etotal =-18304.520 grad(E)=20.718 E(BOND)=1427.260 E(ANGL)=959.957 | | E(DIHE)=2887.459 E(IMPR)=195.651 E(VDW )=1439.919 E(ELEC)=-25300.191 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=75.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15194.522 E(kin)=3081.763 temperature=175.085 | | Etotal =-18276.285 grad(E)=20.913 E(BOND)=1419.942 E(ANGL)=940.886 | | E(DIHE)=2879.992 E(IMPR)=191.625 E(VDW )=1425.308 E(ELEC)=-25212.691 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=66.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.152 E(kin)=22.514 temperature=1.279 | | Etotal =25.338 grad(E)=0.230 E(BOND)=17.613 E(ANGL)=20.539 | | E(DIHE)=8.173 E(IMPR)=7.278 E(VDW )=9.924 E(ELEC)=36.680 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15091.960 E(kin)=3098.925 temperature=176.060 | | Etotal =-18190.885 grad(E)=21.067 E(BOND)=1424.473 E(ANGL)=955.023 | | E(DIHE)=2881.775 E(IMPR)=192.555 E(VDW )=1366.516 E(ELEC)=-25090.320 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=66.943 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.318 E(kin)=31.580 temperature=1.794 | | Etotal =139.114 grad(E)=0.344 E(BOND)=23.010 E(ANGL)=29.202 | | E(DIHE)=7.709 E(IMPR)=9.057 E(VDW )=67.904 E(ELEC)=161.841 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=7.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.02966 -0.00627 -0.02375 ang. mom. [amu A/ps] : 157042.79169-286937.74800 -62452.01493 kin. ener. [Kcal/mol] : 0.52318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15613.413 E(kin)=2657.364 temperature=150.973 | | Etotal =-18270.776 grad(E)=20.884 E(BOND)=1416.120 E(ANGL)=994.256 | | E(DIHE)=2887.459 E(IMPR)=206.235 E(VDW )=1439.919 E(ELEC)=-25300.191 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=75.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16094.016 E(kin)=2663.798 temperature=151.339 | | Etotal =-18757.814 grad(E)=19.913 E(BOND)=1362.413 E(ANGL)=848.315 | | E(DIHE)=2878.642 E(IMPR)=178.028 E(VDW )=1488.336 E(ELEC)=-25591.127 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=65.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15915.672 E(kin)=2699.371 temperature=153.360 | | Etotal =-18615.043 grad(E)=19.962 E(BOND)=1354.213 E(ANGL)=872.403 | | E(DIHE)=2884.071 E(IMPR)=182.577 E(VDW )=1458.937 E(ELEC)=-25445.664 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=67.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.505 E(kin)=36.301 temperature=2.062 | | Etotal =123.891 grad(E)=0.294 E(BOND)=25.086 E(ANGL)=28.214 | | E(DIHE)=3.694 E(IMPR)=10.186 E(VDW )=15.065 E(ELEC)=83.169 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16195.050 E(kin)=2639.919 temperature=149.982 | | Etotal =-18834.969 grad(E)=19.492 E(BOND)=1335.594 E(ANGL)=834.491 | | E(DIHE)=2870.662 E(IMPR)=178.866 E(VDW )=1540.253 E(ELEC)=-25687.825 | | E(HARM)=0.000 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=81.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16174.682 E(kin)=2651.385 temperature=150.634 | | Etotal =-18826.067 grad(E)=19.505 E(BOND)=1335.056 E(ANGL)=834.908 | | E(DIHE)=2871.583 E(IMPR)=178.496 E(VDW )=1522.785 E(ELEC)=-25648.850 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=68.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.978 E(kin)=20.982 temperature=1.192 | | Etotal =16.141 grad(E)=0.132 E(BOND)=16.929 E(ANGL)=14.560 | | E(DIHE)=4.506 E(IMPR)=7.265 E(VDW )=25.100 E(ELEC)=40.360 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=5.924 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16045.177 E(kin)=2675.378 temperature=151.997 | | Etotal =-18720.555 grad(E)=19.734 E(BOND)=1344.635 E(ANGL)=853.655 | | E(DIHE)=2877.827 E(IMPR)=180.536 E(VDW )=1490.861 E(ELEC)=-25547.257 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=67.833 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.076 E(kin)=38.140 temperature=2.167 | | Etotal =137.613 grad(E)=0.323 E(BOND)=23.446 E(ANGL)=29.248 | | E(DIHE)=7.481 E(IMPR)=9.079 E(VDW )=38.048 E(ELEC)=120.806 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16188.132 E(kin)=2636.689 temperature=149.799 | | Etotal =-18824.821 grad(E)=19.530 E(BOND)=1298.142 E(ANGL)=834.304 | | E(DIHE)=2893.583 E(IMPR)=192.719 E(VDW )=1477.063 E(ELEC)=-25594.884 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=63.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16211.895 E(kin)=2639.567 temperature=149.962 | | Etotal =-18851.461 grad(E)=19.422 E(BOND)=1325.474 E(ANGL)=828.498 | | E(DIHE)=2884.543 E(IMPR)=180.296 E(VDW )=1512.477 E(ELEC)=-25661.212 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=66.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.743 E(kin)=18.803 temperature=1.068 | | Etotal =26.121 grad(E)=0.106 E(BOND)=16.717 E(ANGL)=11.307 | | E(DIHE)=6.671 E(IMPR)=6.463 E(VDW )=15.509 E(ELEC)=37.043 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=7.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16100.750 E(kin)=2663.441 temperature=151.319 | | Etotal =-18764.190 grad(E)=19.630 E(BOND)=1338.248 E(ANGL)=845.269 | | E(DIHE)=2880.065 E(IMPR)=180.456 E(VDW )=1498.066 E(ELEC)=-25585.242 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=67.520 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.848 E(kin)=37.049 temperature=2.105 | | Etotal =129.075 grad(E)=0.308 E(BOND)=23.264 E(ANGL)=27.451 | | E(DIHE)=7.884 E(IMPR)=8.300 E(VDW )=33.898 E(ELEC)=114.335 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16185.091 E(kin)=2624.855 temperature=149.126 | | Etotal =-18809.945 grad(E)=19.601 E(BOND)=1305.954 E(ANGL)=847.766 | | E(DIHE)=2875.401 E(IMPR)=191.319 E(VDW )=1533.733 E(ELEC)=-25639.480 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=63.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16206.110 E(kin)=2639.820 temperature=149.977 | | Etotal =-18845.930 grad(E)=19.418 E(BOND)=1325.783 E(ANGL)=845.231 | | E(DIHE)=2879.586 E(IMPR)=181.316 E(VDW )=1484.678 E(ELEC)=-25636.106 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=61.867 | | 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)=13.164 E(kin)=18.346 temperature=1.042 | | Etotal =22.466 grad(E)=0.199 E(BOND)=16.285 E(ANGL)=14.969 | | E(DIHE)=6.808 E(IMPR)=6.379 E(VDW )=19.439 E(ELEC)=18.229 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16127.090 E(kin)=2657.536 temperature=150.983 | | Etotal =-18784.625 grad(E)=19.577 E(BOND)=1335.132 E(ANGL)=845.260 | | E(DIHE)=2879.946 E(IMPR)=180.671 E(VDW )=1494.719 E(ELEC)=-25597.958 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=66.107 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.263 E(kin)=34.903 temperature=1.983 | | Etotal =117.789 grad(E)=0.299 E(BOND)=22.390 E(ANGL)=24.924 | | E(DIHE)=7.632 E(IMPR)=7.872 E(VDW )=31.463 E(ELEC)=101.846 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.03514 -0.01091 0.01337 ang. mom. [amu A/ps] : 65547.16812 1874.19746-188903.01079 kin. ener. [Kcal/mol] : 0.54066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16586.715 E(kin)=2183.560 temperature=124.055 | | Etotal =-18770.275 grad(E)=19.824 E(BOND)=1305.954 E(ANGL)=879.973 | | E(DIHE)=2875.401 E(IMPR)=198.783 E(VDW )=1533.733 E(ELEC)=-25639.480 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=63.141 | | 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 802790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17093.560 E(kin)=2220.412 temperature=126.149 | | Etotal =-19313.972 grad(E)=17.866 E(BOND)=1220.116 E(ANGL)=730.381 | | E(DIHE)=2877.453 E(IMPR)=163.874 E(VDW )=1516.284 E(ELEC)=-25905.193 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=68.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16895.657 E(kin)=2261.952 temperature=128.509 | | Etotal =-19157.608 grad(E)=18.375 E(BOND)=1240.148 E(ANGL)=776.680 | | E(DIHE)=2874.536 E(IMPR)=167.890 E(VDW )=1470.776 E(ELEC)=-25764.758 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=65.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.394 E(kin)=34.344 temperature=1.951 | | Etotal =133.105 grad(E)=0.378 E(BOND)=37.025 E(ANGL)=32.042 | | E(DIHE)=3.356 E(IMPR)=6.456 E(VDW )=30.774 E(ELEC)=85.167 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17190.146 E(kin)=2203.569 temperature=125.192 | | Etotal =-19393.715 grad(E)=17.631 E(BOND)=1241.779 E(ANGL)=711.286 | | E(DIHE)=2875.662 E(IMPR)=157.045 E(VDW )=1608.114 E(ELEC)=-26067.460 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=70.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17140.022 E(kin)=2211.140 temperature=125.622 | | Etotal =-19351.162 grad(E)=17.932 E(BOND)=1220.209 E(ANGL)=743.072 | | E(DIHE)=2879.674 E(IMPR)=159.335 E(VDW )=1554.726 E(ELEC)=-25982.994 | | E(HARM)=0.000 E(CDIH)=12.098 E(NCS )=0.000 E(NOE )=62.719 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.838 E(kin)=16.860 temperature=0.958 | | Etotal =34.271 grad(E)=0.231 E(BOND)=33.914 E(ANGL)=13.141 | | E(DIHE)=3.205 E(IMPR)=5.799 E(VDW )=30.431 E(ELEC)=60.500 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17017.839 E(kin)=2236.546 temperature=127.065 | | Etotal =-19254.385 grad(E)=18.154 E(BOND)=1230.178 E(ANGL)=759.876 | | E(DIHE)=2877.105 E(IMPR)=163.612 E(VDW )=1512.751 E(ELEC)=-25873.876 | | E(HARM)=0.000 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=64.027 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.673 E(kin)=37.113 temperature=2.108 | | Etotal =137.155 grad(E)=0.384 E(BOND)=36.877 E(ANGL)=29.699 | | E(DIHE)=4.168 E(IMPR)=7.480 E(VDW )=51.946 E(ELEC)=131.771 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17180.044 E(kin)=2197.694 temperature=124.858 | | Etotal =-19377.738 grad(E)=17.750 E(BOND)=1213.356 E(ANGL)=733.877 | | E(DIHE)=2893.461 E(IMPR)=167.303 E(VDW )=1596.019 E(ELEC)=-26058.476 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=67.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17190.735 E(kin)=2199.011 temperature=124.933 | | Etotal =-19389.746 grad(E)=17.821 E(BOND)=1212.732 E(ANGL)=731.348 | | E(DIHE)=2875.811 E(IMPR)=159.821 E(VDW )=1599.380 E(ELEC)=-26045.892 | | E(HARM)=0.000 E(CDIH)=10.521 E(NCS )=0.000 E(NOE )=66.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.408 E(kin)=14.445 temperature=0.821 | | Etotal =16.789 grad(E)=0.126 E(BOND)=29.184 E(ANGL)=10.615 | | E(DIHE)=6.898 E(IMPR)=5.996 E(VDW )=16.384 E(ELEC)=28.540 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=3.869 | | 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)=-17075.471 E(kin)=2224.034 temperature=126.354 | | Etotal =-19299.505 grad(E)=18.043 E(BOND)=1224.363 E(ANGL)=750.367 | | E(DIHE)=2876.673 E(IMPR)=162.349 E(VDW )=1541.627 E(ELEC)=-25931.215 | | E(HARM)=0.000 E(CDIH)=11.468 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)=158.021 E(kin)=36.068 temperature=2.049 | | Etotal =129.254 grad(E)=0.358 E(BOND)=35.470 E(ANGL)=28.398 | | E(DIHE)=5.274 E(IMPR)=7.244 E(VDW )=59.633 E(ELEC)=135.730 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17164.692 E(kin)=2203.776 temperature=125.204 | | Etotal =-19368.468 grad(E)=17.866 E(BOND)=1259.727 E(ANGL)=742.969 | | E(DIHE)=2875.737 E(IMPR)=156.095 E(VDW )=1605.197 E(ELEC)=-26087.322 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=69.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17182.286 E(kin)=2198.720 temperature=124.916 | | Etotal =-19381.006 grad(E)=17.841 E(BOND)=1214.831 E(ANGL)=727.480 | | E(DIHE)=2886.500 E(IMPR)=155.066 E(VDW )=1588.943 E(ELEC)=-26026.621 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=62.699 | | 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)=14.262 E(kin)=13.179 temperature=0.749 | | Etotal =19.292 grad(E)=0.109 E(BOND)=31.013 E(ANGL)=16.360 | | E(DIHE)=6.680 E(IMPR)=5.600 E(VDW )=8.329 E(ELEC)=28.555 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=4.590 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17102.175 E(kin)=2217.706 temperature=125.995 | | Etotal =-19319.880 grad(E)=17.993 E(BOND)=1221.980 E(ANGL)=744.645 | | E(DIHE)=2879.130 E(IMPR)=160.528 E(VDW )=1553.456 E(ELEC)=-25955.066 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=64.321 | | 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)=144.631 E(kin)=33.752 temperature=1.918 | | Etotal =117.764 grad(E)=0.327 E(BOND)=34.657 E(ANGL)=27.748 | | E(DIHE)=7.080 E(IMPR)=7.559 E(VDW )=55.715 E(ELEC)=125.410 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=4.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.04614 -0.01496 -0.01726 ang. mom. [amu A/ps] :-126930.32527 -4786.88025 26321.70771 kin. ener. [Kcal/mol] : 0.93530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17612.039 E(kin)=1731.511 temperature=98.373 | | Etotal =-19343.551 grad(E)=18.003 E(BOND)=1259.727 E(ANGL)=767.886 | | E(DIHE)=2875.737 E(IMPR)=156.095 E(VDW )=1605.197 E(ELEC)=-26087.322 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=69.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18070.823 E(kin)=1768.985 temperature=100.502 | | Etotal =-19839.808 grad(E)=16.270 E(BOND)=1163.447 E(ANGL)=643.808 | | E(DIHE)=2881.033 E(IMPR)=140.268 E(VDW )=1677.771 E(ELEC)=-26417.940 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=63.179 | | 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)=-17891.604 E(kin)=1816.403 temperature=103.196 | | Etotal =-19708.007 grad(E)=16.534 E(BOND)=1149.489 E(ANGL)=653.947 | | E(DIHE)=2881.805 E(IMPR)=136.427 E(VDW )=1629.193 E(ELEC)=-26232.614 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=63.743 | | 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)=144.419 E(kin)=28.908 temperature=1.642 | | Etotal =123.731 grad(E)=0.360 E(BOND)=42.442 E(ANGL)=23.921 | | E(DIHE)=4.008 E(IMPR)=6.589 E(VDW )=25.860 E(ELEC)=101.428 | | E(HARM)=0.000 E(CDIH)=1.144 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 806901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18165.173 E(kin)=1773.220 temperature=100.742 | | Etotal =-19938.394 grad(E)=15.903 E(BOND)=1157.995 E(ANGL)=606.361 | | E(DIHE)=2876.442 E(IMPR)=127.620 E(VDW )=1637.556 E(ELEC)=-26423.507 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=67.372 | | 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)=-18122.662 E(kin)=1771.540 temperature=100.647 | | Etotal =-19894.202 grad(E)=16.029 E(BOND)=1125.966 E(ANGL)=628.549 | | E(DIHE)=2875.094 E(IMPR)=132.880 E(VDW )=1684.253 E(ELEC)=-26412.055 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=61.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.883 E(kin)=14.394 temperature=0.818 | | Etotal =31.471 grad(E)=0.118 E(BOND)=32.419 E(ANGL)=11.219 | | E(DIHE)=5.182 E(IMPR)=3.151 E(VDW )=14.435 E(ELEC)=33.321 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.347 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18007.133 E(kin)=1793.972 temperature=101.921 | | Etotal =-19801.105 grad(E)=16.281 E(BOND)=1137.727 E(ANGL)=641.248 | | E(DIHE)=2878.450 E(IMPR)=134.653 E(VDW )=1656.723 E(ELEC)=-26322.334 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=62.662 | | 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)=155.634 E(kin)=32.010 temperature=1.819 | | Etotal =129.680 grad(E)=0.368 E(BOND)=39.554 E(ANGL)=22.590 | | E(DIHE)=5.720 E(IMPR)=5.460 E(VDW )=34.590 E(ELEC)=117.255 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18179.575 E(kin)=1772.442 temperature=100.698 | | Etotal =-19952.017 grad(E)=15.749 E(BOND)=1142.845 E(ANGL)=611.788 | | E(DIHE)=2874.333 E(IMPR)=140.411 E(VDW )=1618.856 E(ELEC)=-26413.927 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=64.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18172.028 E(kin)=1761.657 temperature=100.085 | | Etotal =-19933.684 grad(E)=15.919 E(BOND)=1116.310 E(ANGL)=626.110 | | E(DIHE)=2875.431 E(IMPR)=132.475 E(VDW )=1613.661 E(ELEC)=-26368.567 | | E(HARM)=0.000 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=60.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.606 E(kin)=11.646 temperature=0.662 | | Etotal =12.245 grad(E)=0.115 E(BOND)=31.301 E(ANGL)=10.737 | | E(DIHE)=3.653 E(IMPR)=4.991 E(VDW )=9.788 E(ELEC)=35.197 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=2.684 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18062.098 E(kin)=1783.200 temperature=101.309 | | Etotal =-19845.298 grad(E)=16.161 E(BOND)=1130.588 E(ANGL)=636.202 | | E(DIHE)=2877.443 E(IMPR)=133.927 E(VDW )=1642.369 E(ELEC)=-26337.745 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=61.961 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.999 E(kin)=30.989 temperature=1.761 | | Etotal =123.156 grad(E)=0.352 E(BOND)=38.361 E(ANGL)=20.726 | | E(DIHE)=5.318 E(IMPR)=5.407 E(VDW )=35.237 E(ELEC)=100.268 | | E(HARM)=0.000 E(CDIH)=1.310 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 807913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18175.174 E(kin)=1746.202 temperature=99.207 | | Etotal =-19921.376 grad(E)=15.831 E(BOND)=1171.692 E(ANGL)=642.107 | | E(DIHE)=2879.123 E(IMPR)=124.493 E(VDW )=1660.069 E(ELEC)=-26467.435 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=58.697 | | 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)=-18171.643 E(kin)=1759.151 temperature=99.943 | | Etotal =-19930.794 grad(E)=15.888 E(BOND)=1120.565 E(ANGL)=626.970 | | E(DIHE)=2876.728 E(IMPR)=132.941 E(VDW )=1633.478 E(ELEC)=-26393.130 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=62.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.521 E(kin)=10.982 temperature=0.624 | | Etotal =11.952 grad(E)=0.095 E(BOND)=31.592 E(ANGL)=12.025 | | E(DIHE)=2.809 E(IMPR)=3.391 E(VDW )=11.718 E(ELEC)=32.121 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18089.484 E(kin)=1777.188 temperature=100.968 | | Etotal =-19866.672 grad(E)=16.092 E(BOND)=1128.082 E(ANGL)=633.894 | | E(DIHE)=2877.265 E(IMPR)=133.681 E(VDW )=1640.146 E(ELEC)=-26351.591 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=62.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.531 E(kin)=29.306 temperature=1.665 | | Etotal =113.057 grad(E)=0.330 E(BOND)=37.040 E(ANGL)=19.347 | | E(DIHE)=4.825 E(IMPR)=4.998 E(VDW )=31.311 E(ELEC)=91.506 | | E(HARM)=0.000 E(CDIH)=1.266 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : -0.01755 0.00498 -0.00091 ang. mom. [amu A/ps] : 48098.79026 -70628.16687 46880.88547 kin. ener. [Kcal/mol] : 0.11768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18571.322 E(kin)=1350.054 temperature=76.701 | | Etotal =-19921.376 grad(E)=15.831 E(BOND)=1171.692 E(ANGL)=642.107 | | E(DIHE)=2879.123 E(IMPR)=124.493 E(VDW )=1660.069 E(ELEC)=-26467.435 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=58.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19079.106 E(kin)=1341.409 temperature=76.210 | | Etotal =-20420.515 grad(E)=13.791 E(BOND)=1056.684 E(ANGL)=539.762 | | E(DIHE)=2871.384 E(IMPR)=114.157 E(VDW )=1672.893 E(ELEC)=-26747.464 | | E(HARM)=0.000 E(CDIH)=11.287 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)=-18892.415 E(kin)=1381.547 temperature=78.490 | | Etotal =-20273.962 grad(E)=14.297 E(BOND)=1036.193 E(ANGL)=565.572 | | E(DIHE)=2874.592 E(IMPR)=116.130 E(VDW )=1646.960 E(ELEC)=-26582.489 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=59.677 | | 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)=150.405 E(kin)=32.955 temperature=1.872 | | Etotal =122.618 grad(E)=0.433 E(BOND)=35.547 E(ANGL)=23.122 | | E(DIHE)=4.668 E(IMPR)=5.735 E(VDW )=11.744 E(ELEC)=90.831 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19131.200 E(kin)=1318.815 temperature=74.926 | | Etotal =-20450.015 grad(E)=13.690 E(BOND)=1069.328 E(ANGL)=519.080 | | E(DIHE)=2866.556 E(IMPR)=114.816 E(VDW )=1730.747 E(ELEC)=-26826.682 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=67.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19112.863 E(kin)=1325.759 temperature=75.321 | | Etotal =-20438.622 grad(E)=13.761 E(BOND)=1016.673 E(ANGL)=536.051 | | E(DIHE)=2870.194 E(IMPR)=110.431 E(VDW )=1726.104 E(ELEC)=-26768.432 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=60.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.063 E(kin)=11.592 temperature=0.659 | | Etotal =14.637 grad(E)=0.133 E(BOND)=32.790 E(ANGL)=10.282 | | E(DIHE)=3.153 E(IMPR)=3.704 E(VDW )=24.380 E(ELEC)=43.181 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=2.867 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19002.639 E(kin)=1353.653 temperature=76.905 | | Etotal =-20356.292 grad(E)=14.029 E(BOND)=1026.433 E(ANGL)=550.812 | | E(DIHE)=2872.393 E(IMPR)=113.280 E(VDW )=1686.532 E(ELEC)=-26675.460 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=60.100 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.446 E(kin)=37.260 temperature=2.117 | | Etotal =120.012 grad(E)=0.418 E(BOND)=35.562 E(ANGL)=23.196 | | E(DIHE)=4.550 E(IMPR)=5.606 E(VDW )=43.956 E(ELEC)=117.052 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19115.942 E(kin)=1317.029 temperature=74.825 | | Etotal =-20432.972 grad(E)=13.777 E(BOND)=1048.073 E(ANGL)=522.947 | | E(DIHE)=2877.576 E(IMPR)=105.870 E(VDW )=1758.771 E(ELEC)=-26817.817 | | E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=61.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19130.846 E(kin)=1318.269 temperature=74.895 | | Etotal =-20449.115 grad(E)=13.734 E(BOND)=1010.577 E(ANGL)=534.303 | | E(DIHE)=2868.430 E(IMPR)=108.855 E(VDW )=1743.474 E(ELEC)=-26786.139 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=62.435 | | 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)=7.455 E(kin)=9.578 temperature=0.544 | | Etotal =12.759 grad(E)=0.093 E(BOND)=36.266 E(ANGL)=9.514 | | E(DIHE)=4.204 E(IMPR)=4.691 E(VDW )=9.322 E(ELEC)=30.420 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19045.375 E(kin)=1341.858 temperature=76.235 | | Etotal =-20387.233 grad(E)=13.931 E(BOND)=1021.148 E(ANGL)=545.309 | | E(DIHE)=2871.072 E(IMPR)=111.805 E(VDW )=1705.513 E(ELEC)=-26712.353 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=60.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.170 E(kin)=35.133 temperature=1.996 | | Etotal =107.568 grad(E)=0.372 E(BOND)=36.570 E(ANGL)=21.200 | | E(DIHE)=4.815 E(IMPR)=5.713 E(VDW )=45.140 E(ELEC)=110.294 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19091.882 E(kin)=1315.868 temperature=74.759 | | Etotal =-20407.750 grad(E)=13.928 E(BOND)=1048.362 E(ANGL)=547.553 | | E(DIHE)=2870.257 E(IMPR)=109.766 E(VDW )=1726.669 E(ELEC)=-26784.554 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=66.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19108.824 E(kin)=1317.320 temperature=74.841 | | Etotal =-20426.144 grad(E)=13.796 E(BOND)=1019.133 E(ANGL)=536.247 | | E(DIHE)=2871.437 E(IMPR)=108.171 E(VDW )=1737.203 E(ELEC)=-26768.225 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=61.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.615 E(kin)=7.424 temperature=0.422 | | Etotal =10.794 grad(E)=0.081 E(BOND)=33.808 E(ANGL)=9.796 | | E(DIHE)=3.683 E(IMPR)=4.036 E(VDW )=13.517 E(ELEC)=33.798 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19061.237 E(kin)=1335.724 temperature=75.887 | | Etotal =-20396.961 grad(E)=13.897 E(BOND)=1020.644 E(ANGL)=543.043 | | E(DIHE)=2871.163 E(IMPR)=110.897 E(VDW )=1713.435 E(ELEC)=-26726.321 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=61.088 | | 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)=123.660 E(kin)=32.441 temperature=1.843 | | Etotal =94.822 grad(E)=0.330 E(BOND)=35.910 E(ANGL)=19.403 | | E(DIHE)=4.561 E(IMPR)=5.570 E(VDW )=41.978 E(ELEC)=99.972 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00799 -0.00092 0.01295 ang. mom. [amu A/ps] : 26688.13223 129517.38189 57408.62644 kin. ener. [Kcal/mol] : 0.08202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19524.635 E(kin)=883.116 temperature=50.173 | | Etotal =-20407.750 grad(E)=13.928 E(BOND)=1048.362 E(ANGL)=547.553 | | E(DIHE)=2870.257 E(IMPR)=109.766 E(VDW )=1726.669 E(ELEC)=-26784.554 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=66.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 812284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20022.901 E(kin)=892.643 temperature=50.714 | | Etotal =-20915.544 grad(E)=11.429 E(BOND)=942.397 E(ANGL)=448.134 | | E(DIHE)=2863.721 E(IMPR)=89.355 E(VDW )=1765.359 E(ELEC)=-27088.744 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=56.466 | | 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)=-19835.736 E(kin)=940.571 temperature=53.437 | | Etotal =-20776.307 grad(E)=11.941 E(BOND)=933.099 E(ANGL)=461.769 | | E(DIHE)=2863.831 E(IMPR)=91.836 E(VDW )=1719.177 E(ELEC)=-26913.776 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=60.079 | | 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)=153.142 E(kin)=32.560 temperature=1.850 | | Etotal =128.034 grad(E)=0.545 E(BOND)=34.528 E(ANGL)=23.171 | | E(DIHE)=3.027 E(IMPR)=5.893 E(VDW )=16.519 E(ELEC)=91.735 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20081.841 E(kin)=885.412 temperature=50.303 | | Etotal =-20967.253 grad(E)=11.161 E(BOND)=955.197 E(ANGL)=420.973 | | E(DIHE)=2861.768 E(IMPR)=90.062 E(VDW )=1834.074 E(ELEC)=-27198.210 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=59.443 | | 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)=-20056.741 E(kin)=887.017 temperature=50.394 | | Etotal =-20943.759 grad(E)=11.269 E(BOND)=905.423 E(ANGL)=432.151 | | E(DIHE)=2864.752 E(IMPR)=88.808 E(VDW )=1807.427 E(ELEC)=-27111.454 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=60.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.100 E(kin)=10.593 temperature=0.602 | | Etotal =16.855 grad(E)=0.167 E(BOND)=28.363 E(ANGL)=9.867 | | E(DIHE)=2.338 E(IMPR)=2.741 E(VDW )=23.213 E(ELEC)=42.473 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19946.239 E(kin)=913.794 temperature=51.916 | | Etotal =-20860.033 grad(E)=11.605 E(BOND)=919.261 E(ANGL)=446.960 | | E(DIHE)=2864.291 E(IMPR)=90.322 E(VDW )=1763.302 E(ELEC)=-27012.615 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=60.290 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.084 E(kin)=36.100 temperature=2.051 | | Etotal =123.889 grad(E)=0.524 E(BOND)=34.494 E(ANGL)=23.161 | | E(DIHE)=2.743 E(IMPR)=4.839 E(VDW )=48.506 E(ELEC)=121.979 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20067.712 E(kin)=894.263 temperature=50.806 | | Etotal =-20961.975 grad(E)=11.058 E(BOND)=926.321 E(ANGL)=427.310 | | E(DIHE)=2864.477 E(IMPR)=92.275 E(VDW )=1762.235 E(ELEC)=-27104.589 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=60.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20076.603 E(kin)=878.425 temperature=49.906 | | Etotal =-20955.028 grad(E)=11.209 E(BOND)=904.571 E(ANGL)=433.876 | | E(DIHE)=2861.064 E(IMPR)=88.968 E(VDW )=1808.502 E(ELEC)=-27118.771 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=57.624 | | 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)=9.324 E(kin)=9.326 temperature=0.530 | | Etotal =12.749 grad(E)=0.127 E(BOND)=26.230 E(ANGL)=7.754 | | E(DIHE)=2.490 E(IMPR)=3.024 E(VDW )=19.158 E(ELEC)=32.243 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.820 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19989.693 E(kin)=902.005 temperature=51.246 | | Etotal =-20891.698 grad(E)=11.473 E(BOND)=914.364 E(ANGL)=442.599 | | E(DIHE)=2863.216 E(IMPR)=89.871 E(VDW )=1778.369 E(ELEC)=-27048.000 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=59.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.853 E(kin)=34.289 temperature=1.948 | | Etotal =110.868 grad(E)=0.473 E(BOND)=32.719 E(ANGL)=20.389 | | E(DIHE)=3.066 E(IMPR)=4.366 E(VDW )=46.313 E(ELEC)=113.004 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.723 | | 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 815167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20037.444 E(kin)=873.987 temperature=49.654 | | Etotal =-20911.431 grad(E)=11.427 E(BOND)=938.266 E(ANGL)=432.416 | | E(DIHE)=2866.202 E(IMPR)=90.112 E(VDW )=1765.261 E(ELEC)=-27067.606 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=55.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20057.148 E(kin)=876.194 temperature=49.779 | | Etotal =-20933.342 grad(E)=11.277 E(BOND)=906.422 E(ANGL)=440.004 | | E(DIHE)=2863.097 E(IMPR)=87.448 E(VDW )=1738.792 E(ELEC)=-27036.417 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=59.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.727 E(kin)=8.109 temperature=0.461 | | Etotal =15.515 grad(E)=0.106 E(BOND)=26.138 E(ANGL)=5.888 | | E(DIHE)=2.200 E(IMPR)=3.155 E(VDW )=14.265 E(ELEC)=31.137 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=2.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20006.557 E(kin)=895.552 temperature=50.879 | | Etotal =-20902.109 grad(E)=11.424 E(BOND)=912.379 E(ANGL)=441.950 | | E(DIHE)=2863.186 E(IMPR)=89.265 E(VDW )=1768.475 E(ELEC)=-27045.104 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=59.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.592 E(kin)=31.987 temperature=1.817 | | Etotal =98.001 grad(E)=0.421 E(BOND)=31.393 E(ANGL)=17.937 | | E(DIHE)=2.874 E(IMPR)=4.229 E(VDW )=44.196 E(ELEC)=99.222 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=2.577 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.01282 0.01448 0.00163 ang. mom. [amu A/ps] : 11666.83236 -88040.23490 59601.71589 kin. ener. [Kcal/mol] : 0.13293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20466.946 E(kin)=444.485 temperature=25.253 | | Etotal =-20911.431 grad(E)=11.427 E(BOND)=938.266 E(ANGL)=432.416 | | E(DIHE)=2866.202 E(IMPR)=90.112 E(VDW )=1765.261 E(ELEC)=-27067.606 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=55.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20952.836 E(kin)=454.508 temperature=25.822 | | Etotal =-21407.344 grad(E)=7.940 E(BOND)=823.038 E(ANGL)=337.723 | | E(DIHE)=2858.358 E(IMPR)=68.670 E(VDW )=1802.498 E(ELEC)=-27364.964 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=59.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20777.809 E(kin)=499.079 temperature=28.354 | | Etotal =-21276.887 grad(E)=8.618 E(BOND)=817.187 E(ANGL)=363.621 | | E(DIHE)=2861.855 E(IMPR)=70.967 E(VDW )=1757.359 E(ELEC)=-27212.952 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=57.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.404 E(kin)=33.708 temperature=1.915 | | Etotal =121.330 grad(E)=0.725 E(BOND)=30.099 E(ANGL)=20.570 | | E(DIHE)=3.090 E(IMPR)=4.653 E(VDW )=24.522 E(ELEC)=100.256 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=1.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21008.885 E(kin)=439.516 temperature=24.970 | | Etotal =-21448.401 grad(E)=7.640 E(BOND)=836.950 E(ANGL)=339.177 | | E(DIHE)=2855.901 E(IMPR)=64.893 E(VDW )=1902.261 E(ELEC)=-27514.440 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=59.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20987.123 E(kin)=446.428 temperature=25.363 | | Etotal =-21433.551 grad(E)=7.766 E(BOND)=799.042 E(ANGL)=341.145 | | E(DIHE)=2854.188 E(IMPR)=67.244 E(VDW )=1865.750 E(ELEC)=-27424.808 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=56.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.208 E(kin)=8.418 temperature=0.478 | | Etotal =16.149 grad(E)=0.231 E(BOND)=21.095 E(ANGL)=6.834 | | E(DIHE)=2.166 E(IMPR)=2.221 E(VDW )=29.088 E(ELEC)=51.171 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=2.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20882.466 E(kin)=472.753 temperature=26.859 | | Etotal =-21355.219 grad(E)=8.192 E(BOND)=808.115 E(ANGL)=352.383 | | E(DIHE)=2858.022 E(IMPR)=69.106 E(VDW )=1811.555 E(ELEC)=-27318.880 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=57.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.648 E(kin)=36.008 temperature=2.046 | | Etotal =116.734 grad(E)=0.686 E(BOND)=27.528 E(ANGL)=19.005 | | E(DIHE)=4.670 E(IMPR)=4.094 E(VDW )=60.505 E(ELEC)=132.497 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=1.978 | | 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 817365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21008.463 E(kin)=448.889 temperature=25.503 | | Etotal =-21457.352 grad(E)=7.558 E(BOND)=814.666 E(ANGL)=336.335 | | E(DIHE)=2858.696 E(IMPR)=65.662 E(VDW )=1853.423 E(ELEC)=-27450.501 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=57.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21011.767 E(kin)=440.210 temperature=25.010 | | Etotal =-21451.977 grad(E)=7.665 E(BOND)=798.262 E(ANGL)=337.120 | | E(DIHE)=2860.044 E(IMPR)=65.995 E(VDW )=1894.218 E(ELEC)=-27472.981 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=58.128 | | 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)=3.752 E(kin)=5.230 temperature=0.297 | | Etotal =6.030 grad(E)=0.099 E(BOND)=21.679 E(ANGL)=6.672 | | E(DIHE)=2.298 E(IMPR)=1.868 E(VDW )=18.691 E(ELEC)=30.108 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20925.566 E(kin)=461.905 temperature=26.242 | | Etotal =-21387.472 grad(E)=8.016 E(BOND)=804.830 E(ANGL)=347.296 | | E(DIHE)=2858.696 E(IMPR)=68.069 E(VDW )=1839.109 E(ELEC)=-27370.247 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=57.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.834 E(kin)=33.299 temperature=1.892 | | Etotal =105.722 grad(E)=0.615 E(BOND)=26.143 E(ANGL)=17.533 | | E(DIHE)=4.149 E(IMPR)=3.806 E(VDW )=63.840 E(ELEC)=131.465 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.963 | | 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 817890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20978.939 E(kin)=433.386 temperature=24.622 | | Etotal =-21412.325 grad(E)=7.932 E(BOND)=818.920 E(ANGL)=345.163 | | E(DIHE)=2858.395 E(IMPR)=68.014 E(VDW )=1828.176 E(ELEC)=-27396.302 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=59.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20999.574 E(kin)=436.182 temperature=24.781 | | Etotal =-21435.756 grad(E)=7.723 E(BOND)=797.933 E(ANGL)=340.387 | | E(DIHE)=2858.533 E(IMPR)=65.759 E(VDW )=1832.647 E(ELEC)=-27394.420 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=56.743 | | 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)=10.100 E(kin)=3.655 temperature=0.208 | | Etotal =12.323 grad(E)=0.071 E(BOND)=21.070 E(ANGL)=6.034 | | E(DIHE)=1.838 E(IMPR)=3.258 E(VDW )=7.312 E(ELEC)=24.171 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=1.984 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20944.068 E(kin)=455.475 temperature=25.877 | | Etotal =-21399.543 grad(E)=7.943 E(BOND)=803.106 E(ANGL)=345.569 | | E(DIHE)=2858.655 E(IMPR)=67.491 E(VDW )=1837.493 E(ELEC)=-27376.290 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=57.254 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.027 E(kin)=30.968 temperature=1.759 | | Etotal =94.116 grad(E)=0.549 E(BOND)=25.149 E(ANGL)=15.767 | | E(DIHE)=3.709 E(IMPR)=3.810 E(VDW )=55.478 E(ELEC)=114.969 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73239 -13.12281 -5.36829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21412.325 grad(E)=7.932 E(BOND)=818.920 E(ANGL)=345.163 | | E(DIHE)=2858.395 E(IMPR)=68.014 E(VDW )=1828.176 E(ELEC)=-27396.302 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=59.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21420.136 grad(E)=7.690 E(BOND)=815.257 E(ANGL)=342.061 | | E(DIHE)=2858.344 E(IMPR)=67.322 E(VDW )=1828.041 E(ELEC)=-27396.442 | | E(HARM)=0.000 E(CDIH)=5.451 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21479.494 grad(E)=5.673 E(BOND)=786.577 E(ANGL)=319.048 | | E(DIHE)=2857.940 E(IMPR)=62.679 E(VDW )=1826.895 E(ELEC)=-27397.703 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=59.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.798 grad(E)=4.516 E(BOND)=748.521 E(ANGL)=300.175 | | E(DIHE)=2857.308 E(IMPR)=63.650 E(VDW )=1824.602 E(ELEC)=-27400.891 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=59.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.589 grad(E)=6.964 E(BOND)=723.226 E(ANGL)=293.633 | | E(DIHE)=2856.703 E(IMPR)=77.892 E(VDW )=1821.673 E(ELEC)=-27399.082 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=59.053 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21569.258 grad(E)=4.282 E(BOND)=729.655 E(ANGL)=295.166 | | E(DIHE)=2856.882 E(IMPR)=61.605 E(VDW )=1822.633 E(ELEC)=-27399.706 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=59.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.727 grad(E)=2.469 E(BOND)=711.967 E(ANGL)=285.958 | | E(DIHE)=2856.476 E(IMPR)=56.446 E(VDW )=1819.999 E(ELEC)=-27396.711 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=58.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.322 grad(E)=3.021 E(BOND)=708.731 E(ANGL)=283.631 | | E(DIHE)=2856.341 E(IMPR)=58.396 E(VDW )=1818.895 E(ELEC)=-27395.338 | | E(HARM)=0.000 E(CDIH)=5.266 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.693 grad(E)=3.521 E(BOND)=701.429 E(ANGL)=279.545 | | E(DIHE)=2856.130 E(IMPR)=58.226 E(VDW )=1816.669 E(ELEC)=-27393.422 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=58.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21619.013 grad(E)=2.590 E(BOND)=702.521 E(ANGL)=280.072 | | E(DIHE)=2856.149 E(IMPR)=55.161 E(VDW )=1817.170 E(ELEC)=-27393.874 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=58.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.088 grad(E)=2.132 E(BOND)=696.378 E(ANGL)=276.938 | | E(DIHE)=2856.045 E(IMPR)=53.798 E(VDW )=1815.534 E(ELEC)=-27394.388 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=58.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.368 grad(E)=2.832 E(BOND)=694.683 E(ANGL)=276.158 | | E(DIHE)=2856.031 E(IMPR)=55.910 E(VDW )=1814.885 E(ELEC)=-27394.606 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=58.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.966 grad(E)=2.153 E(BOND)=690.247 E(ANGL)=272.919 | | E(DIHE)=2855.935 E(IMPR)=53.170 E(VDW )=1812.384 E(ELEC)=-27398.851 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=57.656 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21651.912 grad(E)=2.656 E(BOND)=690.112 E(ANGL)=272.684 | | E(DIHE)=2855.943 E(IMPR)=54.537 E(VDW )=1811.742 E(ELEC)=-27400.082 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=57.552 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21662.521 grad(E)=3.442 E(BOND)=689.879 E(ANGL)=270.739 | | E(DIHE)=2856.415 E(IMPR)=58.213 E(VDW )=1808.776 E(ELEC)=-27409.140 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=57.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-21663.992 grad(E)=2.459 E(BOND)=689.199 E(ANGL)=270.768 | | E(DIHE)=2856.275 E(IMPR)=54.402 E(VDW )=1809.469 E(ELEC)=-27406.805 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=57.338 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.888 grad(E)=1.738 E(BOND)=689.370 E(ANGL)=268.603 | | E(DIHE)=2856.053 E(IMPR)=51.822 E(VDW )=1807.592 E(ELEC)=-27414.843 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=57.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.416 grad(E)=2.422 E(BOND)=692.259 E(ANGL)=268.509 | | E(DIHE)=2855.962 E(IMPR)=52.991 E(VDW )=1806.409 E(ELEC)=-27421.060 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=57.236 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.491 grad(E)=2.334 E(BOND)=694.245 E(ANGL)=264.768 | | E(DIHE)=2855.740 E(IMPR)=53.161 E(VDW )=1804.588 E(ELEC)=-27437.552 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=57.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.801 grad(E)=2.640 E(BOND)=695.321 E(ANGL)=264.876 | | E(DIHE)=2855.727 E(IMPR)=54.083 E(VDW )=1804.445 E(ELEC)=-27439.862 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=57.202 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.136 grad(E)=5.827 E(BOND)=704.646 E(ANGL)=264.786 | | E(DIHE)=2856.169 E(IMPR)=67.144 E(VDW )=1803.580 E(ELEC)=-27461.108 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=57.118 | | 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= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.833 grad(E)=2.536 E(BOND)=698.055 E(ANGL)=263.993 | | E(DIHE)=2855.908 E(IMPR)=53.194 E(VDW )=1803.765 E(ELEC)=-27450.332 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=57.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.621 grad(E)=1.500 E(BOND)=701.565 E(ANGL)=262.480 | | E(DIHE)=2856.235 E(IMPR)=50.968 E(VDW )=1803.060 E(ELEC)=-27460.304 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=57.011 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.926 grad(E)=1.726 E(BOND)=702.859 E(ANGL)=262.442 | | E(DIHE)=2856.311 E(IMPR)=51.421 E(VDW )=1802.976 E(ELEC)=-27462.283 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=56.988 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.550 grad(E)=1.325 E(BOND)=703.522 E(ANGL)=261.319 | | E(DIHE)=2856.249 E(IMPR)=50.282 E(VDW )=1802.598 E(ELEC)=-27466.722 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=56.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.158 grad(E)=1.726 E(BOND)=704.329 E(ANGL)=261.213 | | E(DIHE)=2856.246 E(IMPR)=50.940 E(VDW )=1802.492 E(ELEC)=-27468.529 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.782 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21737.232 grad(E)=2.451 E(BOND)=702.740 E(ANGL)=260.032 | | E(DIHE)=2856.358 E(IMPR)=52.262 E(VDW )=1802.179 E(ELEC)=-27472.728 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=56.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21737.392 grad(E)=2.099 E(BOND)=702.785 E(ANGL)=260.079 | | E(DIHE)=2856.340 E(IMPR)=51.402 E(VDW )=1802.201 E(ELEC)=-27472.150 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=56.546 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.966 grad(E)=1.382 E(BOND)=699.960 E(ANGL)=259.400 | | E(DIHE)=2856.486 E(IMPR)=49.499 E(VDW )=1802.113 E(ELEC)=-27475.144 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=56.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.375 grad(E)=1.817 E(BOND)=699.232 E(ANGL)=259.712 | | E(DIHE)=2856.615 E(IMPR)=50.195 E(VDW )=1802.197 E(ELEC)=-27476.934 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=56.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.984 grad(E)=1.619 E(BOND)=695.309 E(ANGL)=259.637 | | E(DIHE)=2856.528 E(IMPR)=49.897 E(VDW )=1802.416 E(ELEC)=-27481.030 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=55.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21756.186 grad(E)=1.881 E(BOND)=695.011 E(ANGL)=259.864 | | E(DIHE)=2856.522 E(IMPR)=50.456 E(VDW )=1802.502 E(ELEC)=-27481.757 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=55.704 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.609 grad(E)=2.931 E(BOND)=693.693 E(ANGL)=260.820 | | E(DIHE)=2856.589 E(IMPR)=52.673 E(VDW )=1803.315 E(ELEC)=-27486.687 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=55.307 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21761.293 grad(E)=1.502 E(BOND)=693.439 E(ANGL)=260.031 | | E(DIHE)=2856.549 E(IMPR)=49.351 E(VDW )=1802.897 E(ELEC)=-27484.624 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=55.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.689 grad(E)=1.208 E(BOND)=692.297 E(ANGL)=259.735 | | E(DIHE)=2856.467 E(IMPR)=48.635 E(VDW )=1803.256 E(ELEC)=-27487.049 | | E(HARM)=0.000 E(CDIH)=5.635 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.324 grad(E)=1.679 E(BOND)=692.074 E(ANGL)=259.864 | | E(DIHE)=2856.432 E(IMPR)=49.239 E(VDW )=1803.493 E(ELEC)=-27488.380 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=55.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.233 grad(E)=1.690 E(BOND)=691.546 E(ANGL)=259.709 | | E(DIHE)=2856.215 E(IMPR)=49.098 E(VDW )=1804.398 E(ELEC)=-27493.148 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=55.164 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21771.236 grad(E)=1.650 E(BOND)=691.539 E(ANGL)=259.698 | | E(DIHE)=2856.220 E(IMPR)=49.021 E(VDW )=1804.374 E(ELEC)=-27493.036 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=55.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.152 grad(E)=1.080 E(BOND)=691.515 E(ANGL)=258.966 | | E(DIHE)=2856.125 E(IMPR)=48.054 E(VDW )=1805.514 E(ELEC)=-27499.163 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=55.169 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.982 grad(E)=1.423 E(BOND)=692.820 E(ANGL)=259.299 | | E(DIHE)=2856.075 E(IMPR)=48.644 E(VDW )=1806.654 E(ELEC)=-27504.296 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=55.193 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-21786.416 grad(E)=1.608 E(BOND)=695.840 E(ANGL)=258.332 | | E(DIHE)=2856.007 E(IMPR)=49.176 E(VDW )=1808.717 E(ELEC)=-27515.372 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=55.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.417 grad(E)=1.590 E(BOND)=695.788 E(ANGL)=258.330 | | E(DIHE)=2856.007 E(IMPR)=49.137 E(VDW )=1808.693 E(ELEC)=-27515.256 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=55.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21789.566 grad(E)=2.481 E(BOND)=699.115 E(ANGL)=257.854 | | E(DIHE)=2855.756 E(IMPR)=51.399 E(VDW )=1810.974 E(ELEC)=-27525.691 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=55.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21790.676 grad(E)=1.552 E(BOND)=697.599 E(ANGL)=257.773 | | E(DIHE)=2855.834 E(IMPR)=49.177 E(VDW )=1810.150 E(ELEC)=-27522.175 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=55.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.423 grad(E)=1.089 E(BOND)=698.345 E(ANGL)=257.401 | | E(DIHE)=2855.654 E(IMPR)=48.679 E(VDW )=1811.547 E(ELEC)=-27528.062 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=55.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.567 grad(E)=1.274 E(BOND)=698.710 E(ANGL)=257.458 | | E(DIHE)=2855.622 E(IMPR)=49.027 E(VDW )=1811.862 E(ELEC)=-27529.276 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=55.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.870 grad(E)=0.942 E(BOND)=698.620 E(ANGL)=256.978 | | E(DIHE)=2855.476 E(IMPR)=48.405 E(VDW )=1813.100 E(ELEC)=-27533.455 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=55.263 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21800.311 grad(E)=1.235 E(BOND)=699.029 E(ANGL)=257.037 | | E(DIHE)=2855.420 E(IMPR)=48.782 E(VDW )=1813.687 E(ELEC)=-27535.276 | | E(HARM)=0.000 E(CDIH)=5.759 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21801.942 grad(E)=2.468 E(BOND)=699.707 E(ANGL)=257.023 | | E(DIHE)=2855.363 E(IMPR)=50.884 E(VDW )=1815.296 E(ELEC)=-27541.138 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=55.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21803.039 grad(E)=1.432 E(BOND)=699.179 E(ANGL)=256.841 | | E(DIHE)=2855.378 E(IMPR)=48.851 E(VDW )=1814.639 E(ELEC)=-27538.870 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=55.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.556 grad(E)=0.955 E(BOND)=699.193 E(ANGL)=256.886 | | E(DIHE)=2855.457 E(IMPR)=47.974 E(VDW )=1815.549 E(ELEC)=-27542.495 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=55.110 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.877 grad(E)=1.210 E(BOND)=699.476 E(ANGL)=257.092 | | E(DIHE)=2855.495 E(IMPR)=48.204 E(VDW )=1815.949 E(ELEC)=-27543.962 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=55.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.691 grad(E)=0.931 E(BOND)=698.100 E(ANGL)=256.872 | | E(DIHE)=2855.601 E(IMPR)=47.644 E(VDW )=1816.938 E(ELEC)=-27546.647 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=55.010 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21811.374 grad(E)=1.314 E(BOND)=697.703 E(ANGL)=257.061 | | E(DIHE)=2855.680 E(IMPR)=48.127 E(VDW )=1817.627 E(ELEC)=-27548.348 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=54.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21813.398 grad(E)=1.996 E(BOND)=696.179 E(ANGL)=256.832 | | E(DIHE)=2855.687 E(IMPR)=49.216 E(VDW )=1819.586 E(ELEC)=-27551.752 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=55.002 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21814.275 grad(E)=1.201 E(BOND)=696.427 E(ANGL)=256.716 | | E(DIHE)=2855.676 E(IMPR)=47.786 E(VDW )=1818.855 E(ELEC)=-27550.551 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=54.987 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.991 grad(E)=0.913 E(BOND)=695.533 E(ANGL)=255.977 | | E(DIHE)=2855.736 E(IMPR)=47.409 E(VDW )=1819.914 E(ELEC)=-27552.491 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=55.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21817.032 grad(E)=1.027 E(BOND)=695.485 E(ANGL)=255.925 | | E(DIHE)=2855.746 E(IMPR)=47.552 E(VDW )=1820.069 E(ELEC)=-27552.759 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=55.106 | | 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 =-21819.394 grad(E)=0.904 E(BOND)=695.224 E(ANGL)=255.313 | | E(DIHE)=2855.800 E(IMPR)=47.239 E(VDW )=1821.010 E(ELEC)=-27555.071 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=55.248 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.465 grad(E)=1.070 E(BOND)=695.265 E(ANGL)=255.263 | | E(DIHE)=2855.813 E(IMPR)=47.403 E(VDW )=1821.212 E(ELEC)=-27555.546 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=55.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.533 grad(E)=1.209 E(BOND)=695.603 E(ANGL)=255.109 | | E(DIHE)=2855.845 E(IMPR)=47.575 E(VDW )=1822.514 E(ELEC)=-27559.459 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=55.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21821.581 grad(E)=1.042 E(BOND)=695.498 E(ANGL)=255.091 | | E(DIHE)=2855.838 E(IMPR)=47.345 E(VDW )=1822.338 E(ELEC)=-27558.949 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=55.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.168 grad(E)=0.903 E(BOND)=695.687 E(ANGL)=254.777 | | E(DIHE)=2855.975 E(IMPR)=47.009 E(VDW )=1823.546 E(ELEC)=-27562.523 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=55.530 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21824.406 grad(E)=1.198 E(BOND)=695.981 E(ANGL)=254.793 | | E(DIHE)=2856.037 E(IMPR)=47.286 E(VDW )=1824.063 E(ELEC)=-27563.981 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=55.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.166 grad(E)=1.483 E(BOND)=697.105 E(ANGL)=254.476 | | E(DIHE)=2856.085 E(IMPR)=47.874 E(VDW )=1825.927 E(ELEC)=-27569.167 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=55.740 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21826.458 grad(E)=1.026 E(BOND)=696.681 E(ANGL)=254.482 | | E(DIHE)=2856.068 E(IMPR)=47.162 E(VDW )=1825.399 E(ELEC)=-27567.749 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=55.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.672 grad(E)=0.646 E(BOND)=697.090 E(ANGL)=253.871 | | E(DIHE)=2855.936 E(IMPR)=47.019 E(VDW )=1826.416 E(ELEC)=-27570.523 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=55.764 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.306 grad(E)=0.809 E(BOND)=697.950 E(ANGL)=253.636 | | E(DIHE)=2855.829 E(IMPR)=47.338 E(VDW )=1827.370 E(ELEC)=-27572.996 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=55.831 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.643 grad(E)=0.707 E(BOND)=697.867 E(ANGL)=253.317 | | E(DIHE)=2856.048 E(IMPR)=47.126 E(VDW )=1828.850 E(ELEC)=-27576.409 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=55.829 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21831.911 grad(E)=0.968 E(BOND)=698.128 E(ANGL)=253.363 | | E(DIHE)=2856.159 E(IMPR)=47.305 E(VDW )=1829.576 E(ELEC)=-27578.014 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=55.831 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21832.946 grad(E)=1.774 E(BOND)=698.827 E(ANGL)=253.435 | | E(DIHE)=2856.340 E(IMPR)=48.265 E(VDW )=1831.826 E(ELEC)=-27583.299 | | E(HARM)=0.000 E(CDIH)=5.865 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21833.536 grad(E)=1.045 E(BOND)=698.424 E(ANGL)=253.307 | | E(DIHE)=2856.267 E(IMPR)=47.200 E(VDW )=1830.958 E(ELEC)=-27581.315 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=55.807 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.642 grad(E)=0.687 E(BOND)=698.613 E(ANGL)=253.172 | | E(DIHE)=2856.242 E(IMPR)=46.916 E(VDW )=1832.319 E(ELEC)=-27584.558 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=55.775 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21835.843 grad(E)=0.872 E(BOND)=698.886 E(ANGL)=253.244 | | E(DIHE)=2856.238 E(IMPR)=47.116 E(VDW )=1832.912 E(ELEC)=-27585.914 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=55.764 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.781 grad(E)=0.793 E(BOND)=698.066 E(ANGL)=253.199 | | E(DIHE)=2856.154 E(IMPR)=46.948 E(VDW )=1834.469 E(ELEC)=-27588.205 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=55.748 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21837.871 grad(E)=0.977 E(BOND)=697.948 E(ANGL)=253.253 | | E(DIHE)=2856.137 E(IMPR)=47.137 E(VDW )=1834.894 E(ELEC)=-27588.810 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=55.745 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.986 grad(E)=1.411 E(BOND)=696.550 E(ANGL)=253.321 | | E(DIHE)=2856.045 E(IMPR)=47.752 E(VDW )=1837.079 E(ELEC)=-27591.232 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21839.269 grad(E)=0.925 E(BOND)=696.880 E(ANGL)=253.231 | | E(DIHE)=2856.071 E(IMPR)=47.128 E(VDW )=1836.388 E(ELEC)=-27590.483 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=55.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21840.941 grad(E)=0.601 E(BOND)=695.924 E(ANGL)=253.048 | | E(DIHE)=2855.943 E(IMPR)=46.893 E(VDW )=1837.858 E(ELEC)=-27592.150 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=55.774 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21841.151 grad(E)=0.774 E(BOND)=695.614 E(ANGL)=253.064 | | E(DIHE)=2855.885 E(IMPR)=47.092 E(VDW )=1838.611 E(ELEC)=-27592.981 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=55.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.804 grad(E)=0.642 E(BOND)=695.483 E(ANGL)=252.772 | | E(DIHE)=2855.669 E(IMPR)=47.195 E(VDW )=1840.185 E(ELEC)=-27595.763 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=55.812 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21842.918 grad(E)=0.819 E(BOND)=695.567 E(ANGL)=252.763 | | E(DIHE)=2855.599 E(IMPR)=47.435 E(VDW )=1840.733 E(ELEC)=-27596.708 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=55.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21844.032 grad(E)=1.121 E(BOND)=696.008 E(ANGL)=252.711 | | E(DIHE)=2855.719 E(IMPR)=47.777 E(VDW )=1842.879 E(ELEC)=-27600.771 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=55.794 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21844.209 grad(E)=0.789 E(BOND)=695.797 E(ANGL)=252.668 | | E(DIHE)=2855.684 E(IMPR)=47.374 E(VDW )=1842.290 E(ELEC)=-27599.677 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=55.800 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.719 grad(E)=0.656 E(BOND)=695.808 E(ANGL)=252.639 | | E(DIHE)=2855.828 E(IMPR)=47.147 E(VDW )=1843.735 E(ELEC)=-27602.372 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=55.719 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21845.830 grad(E)=0.843 E(BOND)=695.926 E(ANGL)=252.707 | | E(DIHE)=2855.883 E(IMPR)=47.273 E(VDW )=1844.258 E(ELEC)=-27603.324 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=55.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.908 grad(E)=1.214 E(BOND)=696.396 E(ANGL)=252.942 | | E(DIHE)=2855.939 E(IMPR)=47.502 E(VDW )=1846.341 E(ELEC)=-27607.386 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=55.552 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21847.044 grad(E)=0.884 E(BOND)=696.210 E(ANGL)=252.836 | | E(DIHE)=2855.923 E(IMPR)=47.167 E(VDW )=1845.809 E(ELEC)=-27606.369 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=55.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.509 grad(E)=0.603 E(BOND)=696.793 E(ANGL)=252.829 | | E(DIHE)=2855.899 E(IMPR)=46.865 E(VDW )=1847.427 E(ELEC)=-27609.712 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=55.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21848.574 grad(E)=0.722 E(BOND)=697.021 E(ANGL)=252.882 | | E(DIHE)=2855.895 E(IMPR)=46.952 E(VDW )=1847.856 E(ELEC)=-27610.578 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=55.459 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.885 grad(E)=0.584 E(BOND)=697.697 E(ANGL)=253.080 | | E(DIHE)=2855.816 E(IMPR)=46.829 E(VDW )=1849.262 E(ELEC)=-27613.934 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=55.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21849.994 grad(E)=0.760 E(BOND)=698.053 E(ANGL)=253.223 | | E(DIHE)=2855.790 E(IMPR)=46.988 E(VDW )=1849.810 E(ELEC)=-27615.216 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=55.371 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21850.834 grad(E)=1.154 E(BOND)=698.857 E(ANGL)=253.789 | | E(DIHE)=2855.760 E(IMPR)=47.521 E(VDW )=1851.783 E(ELEC)=-27619.759 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=55.321 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21851.002 grad(E)=0.790 E(BOND)=698.552 E(ANGL)=253.578 | | E(DIHE)=2855.767 E(IMPR)=47.090 E(VDW )=1851.204 E(ELEC)=-27618.445 | | E(HARM)=0.000 E(CDIH)=5.918 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.280 grad(E)=0.535 E(BOND)=698.765 E(ANGL)=253.895 | | E(DIHE)=2855.717 E(IMPR)=46.877 E(VDW )=1852.633 E(ELEC)=-27621.341 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=55.324 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21852.378 grad(E)=0.670 E(BOND)=698.942 E(ANGL)=254.071 | | E(DIHE)=2855.703 E(IMPR)=46.985 E(VDW )=1853.163 E(ELEC)=-27622.393 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=55.321 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.828 grad(E)=0.494 E(BOND)=698.789 E(ANGL)=253.834 | | E(DIHE)=2855.584 E(IMPR)=46.921 E(VDW )=1854.647 E(ELEC)=-27624.837 | | E(HARM)=0.000 E(CDIH)=5.900 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.225 grad(E)=0.716 E(BOND)=698.971 E(ANGL)=253.844 | | E(DIHE)=2855.490 E(IMPR)=47.126 E(VDW )=1855.961 E(ELEC)=-27626.939 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=55.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21855.191 grad(E)=1.392 E(BOND)=698.776 E(ANGL)=253.729 | | E(DIHE)=2855.554 E(IMPR)=47.875 E(VDW )=1859.157 E(ELEC)=-27631.632 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=55.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21855.475 grad(E)=0.913 E(BOND)=698.713 E(ANGL)=253.683 | | E(DIHE)=2855.530 E(IMPR)=47.273 E(VDW )=1858.111 E(ELEC)=-27630.122 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=55.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.674 grad(E)=0.696 E(BOND)=698.559 E(ANGL)=253.781 | | E(DIHE)=2855.534 E(IMPR)=46.969 E(VDW )=1860.436 E(ELEC)=-27633.315 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=55.446 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.676 grad(E)=0.668 E(BOND)=698.554 E(ANGL)=253.769 | | E(DIHE)=2855.533 E(IMPR)=46.953 E(VDW )=1860.343 E(ELEC)=-27633.188 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=55.443 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.640 grad(E)=0.511 E(BOND)=698.261 E(ANGL)=253.768 | | E(DIHE)=2855.405 E(IMPR)=46.807 E(VDW )=1861.565 E(ELEC)=-27634.893 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=55.505 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.958 grad(E)=0.771 E(BOND)=698.149 E(ANGL)=253.873 | | E(DIHE)=2855.282 E(IMPR)=46.982 E(VDW )=1862.792 E(ELEC)=-27636.579 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=55.568 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.650 grad(E)=1.087 E(BOND)=698.036 E(ANGL)=253.969 | | E(DIHE)=2855.030 E(IMPR)=47.331 E(VDW )=1865.270 E(ELEC)=-27640.006 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=55.671 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21858.836 grad(E)=0.703 E(BOND)=698.005 E(ANGL)=253.891 | | E(DIHE)=2855.108 E(IMPR)=46.945 E(VDW )=1864.483 E(ELEC)=-27638.929 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=55.638 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.843 grad(E)=0.491 E(BOND)=697.866 E(ANGL)=253.689 | | E(DIHE)=2855.035 E(IMPR)=46.869 E(VDW )=1865.912 E(ELEC)=-27640.866 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=55.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21860.027 grad(E)=0.664 E(BOND)=697.894 E(ANGL)=253.637 | | E(DIHE)=2854.993 E(IMPR)=47.068 E(VDW )=1866.849 E(ELEC)=-27642.118 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=55.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.188 grad(E)=0.654 E(BOND)=698.023 E(ANGL)=253.719 | | E(DIHE)=2854.924 E(IMPR)=47.159 E(VDW )=1868.969 E(ELEC)=-27645.459 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=55.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.197 grad(E)=0.714 E(BOND)=698.061 E(ANGL)=253.744 | | E(DIHE)=2854.918 E(IMPR)=47.223 E(VDW )=1869.175 E(ELEC)=-27645.778 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=55.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21862.160 grad(E)=0.788 E(BOND)=698.581 E(ANGL)=254.175 | | E(DIHE)=2854.663 E(IMPR)=47.421 E(VDW )=1871.518 E(ELEC)=-27649.931 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=55.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.191 grad(E)=0.660 E(BOND)=698.469 E(ANGL)=254.087 | | E(DIHE)=2854.700 E(IMPR)=47.280 E(VDW )=1871.162 E(ELEC)=-27649.308 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=55.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.274 grad(E)=0.541 E(BOND)=698.889 E(ANGL)=254.176 | | E(DIHE)=2854.563 E(IMPR)=47.055 E(VDW )=1872.882 E(ELEC)=-27652.415 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=55.685 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21863.366 grad(E)=0.706 E(BOND)=699.145 E(ANGL)=254.269 | | E(DIHE)=2854.511 E(IMPR)=47.128 E(VDW )=1873.559 E(ELEC)=-27653.622 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=55.701 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21863.990 grad(E)=1.128 E(BOND)=699.866 E(ANGL)=254.009 | | E(DIHE)=2854.461 E(IMPR)=47.509 E(VDW )=1875.957 E(ELEC)=-27657.629 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=55.772 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21864.166 grad(E)=0.736 E(BOND)=699.579 E(ANGL)=254.054 | | E(DIHE)=2854.476 E(IMPR)=47.120 E(VDW )=1875.186 E(ELEC)=-27656.352 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=55.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.239 grad(E)=0.472 E(BOND)=699.903 E(ANGL)=253.756 | | E(DIHE)=2854.474 E(IMPR)=47.014 E(VDW )=1876.771 E(ELEC)=-27658.971 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=55.786 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21865.381 grad(E)=0.608 E(BOND)=700.193 E(ANGL)=253.684 | | E(DIHE)=2854.476 E(IMPR)=47.145 E(VDW )=1877.603 E(ELEC)=-27660.322 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=55.807 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21866.374 grad(E)=0.606 E(BOND)=700.338 E(ANGL)=253.545 | | E(DIHE)=2854.591 E(IMPR)=47.107 E(VDW )=1879.167 E(ELEC)=-27662.923 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=55.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21866.422 grad(E)=0.752 E(BOND)=700.433 E(ANGL)=253.541 | | E(DIHE)=2854.624 E(IMPR)=47.220 E(VDW )=1879.602 E(ELEC)=-27663.635 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=55.850 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.243 grad(E)=0.806 E(BOND)=700.732 E(ANGL)=253.624 | | E(DIHE)=2854.735 E(IMPR)=47.198 E(VDW )=1881.505 E(ELEC)=-27666.889 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=55.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21867.282 grad(E)=0.651 E(BOND)=700.645 E(ANGL)=253.589 | | E(DIHE)=2854.715 E(IMPR)=47.081 E(VDW )=1881.169 E(ELEC)=-27666.320 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=55.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.207 grad(E)=0.449 E(BOND)=700.573 E(ANGL)=253.413 | | E(DIHE)=2854.698 E(IMPR)=46.952 E(VDW )=1882.302 E(ELEC)=-27668.098 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=55.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21868.449 grad(E)=0.612 E(BOND)=700.663 E(ANGL)=253.360 | | E(DIHE)=2854.689 E(IMPR)=47.100 E(VDW )=1883.262 E(ELEC)=-27669.576 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=56.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.599 grad(E)=0.506 E(BOND)=700.381 E(ANGL)=253.053 | | E(DIHE)=2854.674 E(IMPR)=46.967 E(VDW )=1885.084 E(ELEC)=-27671.873 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=56.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.612 grad(E)=0.562 E(BOND)=700.383 E(ANGL)=253.040 | | E(DIHE)=2854.673 E(IMPR)=47.006 E(VDW )=1885.305 E(ELEC)=-27672.146 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=56.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21870.525 grad(E)=0.749 E(BOND)=699.934 E(ANGL)=252.663 | | E(DIHE)=2854.722 E(IMPR)=47.074 E(VDW )=1887.053 E(ELEC)=-27674.045 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=56.116 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.528 grad(E)=0.707 E(BOND)=699.944 E(ANGL)=252.674 | | E(DIHE)=2854.719 E(IMPR)=47.043 E(VDW )=1886.953 E(ELEC)=-27673.938 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=56.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.059 grad(E)=0.899 E(BOND)=699.786 E(ANGL)=252.564 | | E(DIHE)=2854.660 E(IMPR)=47.248 E(VDW )=1888.608 E(ELEC)=-27676.011 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=56.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21871.173 grad(E)=0.597 E(BOND)=699.791 E(ANGL)=252.570 | | E(DIHE)=2854.677 E(IMPR)=46.994 E(VDW )=1888.114 E(ELEC)=-27675.400 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=56.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21871.906 grad(E)=0.430 E(BOND)=699.671 E(ANGL)=252.553 | | E(DIHE)=2854.543 E(IMPR)=46.937 E(VDW )=1888.964 E(ELEC)=-27676.696 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=56.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.325 grad(E)=0.580 E(BOND)=699.735 E(ANGL)=252.690 | | E(DIHE)=2854.347 E(IMPR)=47.088 E(VDW )=1890.278 E(ELEC)=-27678.660 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=56.103 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21872.890 grad(E)=1.070 E(BOND)=699.865 E(ANGL)=252.943 | | E(DIHE)=2854.092 E(IMPR)=47.699 E(VDW )=1892.266 E(ELEC)=-27681.826 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=56.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.059 grad(E)=0.699 E(BOND)=699.754 E(ANGL)=252.820 | | E(DIHE)=2854.173 E(IMPR)=47.272 E(VDW )=1891.615 E(ELEC)=-27680.802 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=56.072 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.859 grad(E)=0.505 E(BOND)=699.947 E(ANGL)=252.993 | | E(DIHE)=2854.045 E(IMPR)=47.146 E(VDW )=1892.933 E(ELEC)=-27682.932 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=56.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21873.866 grad(E)=0.551 E(BOND)=699.985 E(ANGL)=253.022 | | E(DIHE)=2854.033 E(IMPR)=47.173 E(VDW )=1893.067 E(ELEC)=-27683.146 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=56.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.592 grad(E)=0.399 E(BOND)=700.132 E(ANGL)=253.010 | | E(DIHE)=2853.995 E(IMPR)=46.946 E(VDW )=1893.884 E(ELEC)=-27684.608 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=56.030 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.785 grad(E)=0.564 E(BOND)=700.379 E(ANGL)=253.078 | | E(DIHE)=2853.967 E(IMPR)=46.952 E(VDW )=1894.584 E(ELEC)=-27685.840 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=56.026 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.408 grad(E)=0.849 E(BOND)=700.934 E(ANGL)=253.198 | | E(DIHE)=2853.822 E(IMPR)=47.086 E(VDW )=1896.004 E(ELEC)=-27688.649 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=56.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.480 grad(E)=0.629 E(BOND)=700.752 E(ANGL)=253.137 | | E(DIHE)=2853.856 E(IMPR)=46.918 E(VDW )=1895.654 E(ELEC)=-27687.967 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=56.044 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.081 grad(E)=0.633 E(BOND)=701.145 E(ANGL)=253.224 | | E(DIHE)=2853.758 E(IMPR)=47.041 E(VDW )=1896.673 E(ELEC)=-27690.070 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=56.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21876.092 grad(E)=0.553 E(BOND)=701.082 E(ANGL)=253.203 | | E(DIHE)=2853.769 E(IMPR)=46.972 E(VDW )=1896.550 E(ELEC)=-27689.818 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=56.070 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.734 grad(E)=0.442 E(BOND)=701.190 E(ANGL)=253.204 | | E(DIHE)=2853.832 E(IMPR)=46.938 E(VDW )=1897.209 E(ELEC)=-27691.182 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=56.085 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.815 grad(E)=0.603 E(BOND)=701.306 E(ANGL)=253.245 | | E(DIHE)=2853.864 E(IMPR)=47.049 E(VDW )=1897.546 E(ELEC)=-27691.867 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=56.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.446 grad(E)=0.584 E(BOND)=701.461 E(ANGL)=253.132 | | E(DIHE)=2854.096 E(IMPR)=46.872 E(VDW )=1898.487 E(ELEC)=-27693.522 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=56.107 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21877.457 grad(E)=0.516 E(BOND)=701.426 E(ANGL)=253.134 | | E(DIHE)=2854.069 E(IMPR)=46.842 E(VDW )=1898.379 E(ELEC)=-27693.336 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=56.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.147 grad(E)=0.368 E(BOND)=701.256 E(ANGL)=252.975 | | E(DIHE)=2854.035 E(IMPR)=46.669 E(VDW )=1898.897 E(ELEC)=-27694.103 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=56.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.311 grad(E)=0.513 E(BOND)=701.250 E(ANGL)=252.937 | | E(DIHE)=2854.012 E(IMPR)=46.671 E(VDW )=1899.310 E(ELEC)=-27694.696 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=56.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21878.829 grad(E)=0.859 E(BOND)=700.907 E(ANGL)=252.977 | | E(DIHE)=2853.872 E(IMPR)=47.088 E(VDW )=1900.228 E(ELEC)=-27696.006 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=56.024 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21878.916 grad(E)=0.609 E(BOND)=700.957 E(ANGL)=252.935 | | E(DIHE)=2853.910 E(IMPR)=46.830 E(VDW )=1899.972 E(ELEC)=-27695.647 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=56.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.527 grad(E)=0.501 E(BOND)=700.760 E(ANGL)=253.083 | | E(DIHE)=2853.831 E(IMPR)=46.903 E(VDW )=1900.653 E(ELEC)=-27696.745 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=55.992 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.527 grad(E)=0.506 E(BOND)=700.759 E(ANGL)=253.086 | | E(DIHE)=2853.830 E(IMPR)=46.907 E(VDW )=1900.659 E(ELEC)=-27696.756 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=55.992 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.135 grad(E)=0.358 E(BOND)=700.704 E(ANGL)=253.044 | | E(DIHE)=2853.845 E(IMPR)=46.945 E(VDW )=1901.102 E(ELEC)=-27697.729 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=55.965 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.273 grad(E)=0.492 E(BOND)=700.758 E(ANGL)=253.068 | | E(DIHE)=2853.858 E(IMPR)=47.127 E(VDW )=1901.443 E(ELEC)=-27698.460 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=55.946 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21880.934 grad(E)=0.597 E(BOND)=700.849 E(ANGL)=253.003 | | E(DIHE)=2853.746 E(IMPR)=47.205 E(VDW )=1902.225 E(ELEC)=-27699.946 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=55.909 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21880.937 grad(E)=0.562 E(BOND)=700.833 E(ANGL)=252.999 | | E(DIHE)=2853.752 E(IMPR)=47.180 E(VDW )=1902.179 E(ELEC)=-27699.862 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=55.911 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.222 grad(E)=0.866 E(BOND)=701.039 E(ANGL)=253.015 | | E(DIHE)=2853.593 E(IMPR)=47.361 E(VDW )=1903.023 E(ELEC)=-27701.214 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=55.883 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21881.359 grad(E)=0.521 E(BOND)=700.928 E(ANGL)=252.982 | | E(DIHE)=2853.650 E(IMPR)=47.126 E(VDW )=1902.713 E(ELEC)=-27700.725 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=55.892 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.906 grad(E)=0.342 E(BOND)=701.059 E(ANGL)=253.046 | | E(DIHE)=2853.572 E(IMPR)=46.940 E(VDW )=1903.215 E(ELEC)=-27701.662 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=55.881 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.044 grad(E)=0.453 E(BOND)=701.267 E(ANGL)=253.161 | | E(DIHE)=2853.510 E(IMPR)=46.915 E(VDW )=1903.628 E(ELEC)=-27702.420 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=55.873 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21882.608 grad(E)=0.499 E(BOND)=701.628 E(ANGL)=253.292 | | E(DIHE)=2853.472 E(IMPR)=46.781 E(VDW )=1904.300 E(ELEC)=-27704.054 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=55.881 | | 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= 0.0000 ----------------------- | Etotal =-21882.615 grad(E)=0.559 E(BOND)=701.691 E(ANGL)=253.320 | | E(DIHE)=2853.468 E(IMPR)=46.798 E(VDW )=1904.387 E(ELEC)=-27704.263 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=55.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.022 grad(E)=0.593 E(BOND)=702.096 E(ANGL)=253.423 | | E(DIHE)=2853.451 E(IMPR)=46.662 E(VDW )=1905.184 E(ELEC)=-27705.930 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=55.895 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21883.058 grad(E)=0.449 E(BOND)=701.978 E(ANGL)=253.384 | | E(DIHE)=2853.454 E(IMPR)=46.613 E(VDW )=1905.004 E(ELEC)=-27705.558 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=55.892 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.500 grad(E)=0.343 E(BOND)=701.877 E(ANGL)=253.305 | | E(DIHE)=2853.408 E(IMPR)=46.635 E(VDW )=1905.376 E(ELEC)=-27706.148 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=55.884 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.647 grad(E)=0.513 E(BOND)=701.860 E(ANGL)=253.283 | | E(DIHE)=2853.364 E(IMPR)=46.791 E(VDW )=1905.755 E(ELEC)=-27706.737 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=55.877 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21884.080 grad(E)=0.650 E(BOND)=701.840 E(ANGL)=253.188 | | E(DIHE)=2853.209 E(IMPR)=47.095 E(VDW )=1906.475 E(ELEC)=-27707.844 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=55.845 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21884.113 grad(E)=0.504 E(BOND)=701.823 E(ANGL)=253.193 | | E(DIHE)=2853.241 E(IMPR)=46.949 E(VDW )=1906.323 E(ELEC)=-27707.613 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=55.851 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.628 grad(E)=0.429 E(BOND)=701.863 E(ANGL)=253.079 | | E(DIHE)=2853.229 E(IMPR)=46.969 E(VDW )=1906.819 E(ELEC)=-27708.522 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=55.826 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21884.640 grad(E)=0.497 E(BOND)=701.892 E(ANGL)=253.071 | | E(DIHE)=2853.227 E(IMPR)=47.017 E(VDW )=1906.912 E(ELEC)=-27708.688 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=55.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.993 grad(E)=0.642 E(BOND)=701.950 E(ANGL)=253.021 | | E(DIHE)=2853.361 E(IMPR)=46.980 E(VDW )=1907.441 E(ELEC)=-27709.712 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=55.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21885.031 grad(E)=0.478 E(BOND)=701.914 E(ANGL)=253.019 | | E(DIHE)=2853.329 E(IMPR)=46.906 E(VDW )=1907.313 E(ELEC)=-27709.469 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.508 grad(E)=0.335 E(BOND)=701.754 E(ANGL)=253.044 | | E(DIHE)=2853.381 E(IMPR)=46.744 E(VDW )=1907.652 E(ELEC)=-27710.089 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=55.815 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21885.555 grad(E)=0.430 E(BOND)=701.726 E(ANGL)=253.081 | | E(DIHE)=2853.405 E(IMPR)=46.758 E(VDW )=1907.801 E(ELEC)=-27710.355 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=55.817 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21886.085 grad(E)=0.331 E(BOND)=701.380 E(ANGL)=253.086 | | E(DIHE)=2853.386 E(IMPR)=46.624 E(VDW )=1908.136 E(ELEC)=-27710.735 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=55.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21886.130 grad(E)=0.422 E(BOND)=701.297 E(ANGL)=253.122 | | E(DIHE)=2853.380 E(IMPR)=46.638 E(VDW )=1908.270 E(ELEC)=-27710.881 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=55.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21886.490 grad(E)=0.717 E(BOND)=701.125 E(ANGL)=252.762 | | E(DIHE)=2853.541 E(IMPR)=46.794 E(VDW )=1908.684 E(ELEC)=-27711.437 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=55.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21886.544 grad(E)=0.517 E(BOND)=701.139 E(ANGL)=252.837 | | E(DIHE)=2853.498 E(IMPR)=46.663 E(VDW )=1908.572 E(ELEC)=-27711.291 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=55.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.965 grad(E)=0.401 E(BOND)=701.226 E(ANGL)=252.499 | | E(DIHE)=2853.598 E(IMPR)=46.638 E(VDW )=1908.888 E(ELEC)=-27711.858 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=55.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21886.965 grad(E)=0.408 E(BOND)=701.229 E(ANGL)=252.494 | | E(DIHE)=2853.600 E(IMPR)=46.641 E(VDW )=1908.894 E(ELEC)=-27711.868 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=55.877 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.368 grad(E)=0.299 E(BOND)=701.375 E(ANGL)=252.491 | | E(DIHE)=2853.544 E(IMPR)=46.617 E(VDW )=1909.075 E(ELEC)=-27712.508 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=55.860 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.517 grad(E)=0.430 E(BOND)=701.619 E(ANGL)=252.554 | | E(DIHE)=2853.486 E(IMPR)=46.706 E(VDW )=1909.278 E(ELEC)=-27713.197 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=55.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-21887.761 grad(E)=0.766 E(BOND)=702.104 E(ANGL)=252.864 | | E(DIHE)=2853.505 E(IMPR)=46.680 E(VDW )=1909.627 E(ELEC)=-27714.515 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=55.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.872 grad(E)=0.473 E(BOND)=701.896 E(ANGL)=252.729 | | E(DIHE)=2853.497 E(IMPR)=46.557 E(VDW )=1909.499 E(ELEC)=-27714.045 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=55.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.252 grad(E)=0.407 E(BOND)=702.092 E(ANGL)=252.842 | | E(DIHE)=2853.513 E(IMPR)=46.450 E(VDW )=1909.729 E(ELEC)=-27714.805 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=55.724 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.254 grad(E)=0.437 E(BOND)=702.113 E(ANGL)=252.855 | | E(DIHE)=2853.514 E(IMPR)=46.458 E(VDW )=1909.747 E(ELEC)=-27714.864 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=55.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.652 grad(E)=0.337 E(BOND)=702.169 E(ANGL)=252.782 | | E(DIHE)=2853.462 E(IMPR)=46.482 E(VDW )=1910.002 E(ELEC)=-27715.395 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=55.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21888.682 grad(E)=0.424 E(BOND)=702.217 E(ANGL)=252.775 | | E(DIHE)=2853.445 E(IMPR)=46.551 E(VDW )=1910.094 E(ELEC)=-27715.582 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=55.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.033 grad(E)=0.472 E(BOND)=702.206 E(ANGL)=252.799 | | E(DIHE)=2853.291 E(IMPR)=46.727 E(VDW )=1910.417 E(ELEC)=-27716.207 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=55.511 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.038 grad(E)=0.417 E(BOND)=702.199 E(ANGL)=252.790 | | E(DIHE)=2853.308 E(IMPR)=46.679 E(VDW )=1910.380 E(ELEC)=-27716.136 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=55.523 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.445 grad(E)=0.324 E(BOND)=702.221 E(ANGL)=252.944 | | E(DIHE)=2853.107 E(IMPR)=46.739 E(VDW )=1910.603 E(ELEC)=-27716.747 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=55.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.456 grad(E)=0.377 E(BOND)=702.245 E(ANGL)=252.986 | | E(DIHE)=2853.068 E(IMPR)=46.784 E(VDW )=1910.648 E(ELEC)=-27716.866 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=55.418 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.813 grad(E)=0.443 E(BOND)=702.273 E(ANGL)=252.994 | | E(DIHE)=2852.982 E(IMPR)=46.903 E(VDW )=1910.817 E(ELEC)=-27717.402 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=55.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.814 grad(E)=0.464 E(BOND)=702.279 E(ANGL)=252.997 | | E(DIHE)=2852.978 E(IMPR)=46.918 E(VDW )=1910.825 E(ELEC)=-27717.428 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=55.354 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.097 grad(E)=0.451 E(BOND)=702.200 E(ANGL)=252.931 | | E(DIHE)=2852.908 E(IMPR)=46.977 E(VDW )=1911.008 E(ELEC)=-27717.700 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=55.316 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.110 grad(E)=0.371 E(BOND)=702.202 E(ANGL)=252.934 | | E(DIHE)=2852.919 E(IMPR)=46.928 E(VDW )=1910.976 E(ELEC)=-27717.654 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=55.323 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.409 grad(E)=0.277 E(BOND)=701.914 E(ANGL)=252.887 | | E(DIHE)=2852.852 E(IMPR)=46.898 E(VDW )=1911.044 E(ELEC)=-27717.594 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=55.324 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.534 grad(E)=0.405 E(BOND)=701.645 E(ANGL)=252.879 | | E(DIHE)=2852.774 E(IMPR)=46.953 E(VDW )=1911.130 E(ELEC)=-27717.519 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=55.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21890.722 grad(E)=0.732 E(BOND)=701.295 E(ANGL)=252.782 | | E(DIHE)=2852.711 E(IMPR)=47.090 E(VDW )=1911.238 E(ELEC)=-27717.518 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=55.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21890.806 grad(E)=0.451 E(BOND)=701.397 E(ANGL)=252.802 | | E(DIHE)=2852.733 E(IMPR)=46.932 E(VDW )=1911.198 E(ELEC)=-27717.519 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.008 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.227 E(NOE)= 2.573 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.425 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.221 E(NOE)= 2.445 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.147 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.360 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($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= 2.950 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.008 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 67 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.151 E(NOE)= 1.141 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.227 E(NOE)= 2.573 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.312 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.847 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.630 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.253 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.173 E(NOE)= 1.498 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.453 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.153 E(NOE)= 1.170 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.425 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.221 E(NOE)= 2.445 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.660 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.327 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.157 E(NOE)= 1.228 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.147 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.674 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.175 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.360 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.582 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.483 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.854 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.154 E(NOE)= 1.187 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.785 ========== 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)= 1.146 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.604 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.154 E(NOE)= 1.181 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.207 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.167 E(NOE)= 1.388 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(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 $RMS_NOE set to 0.275823E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.346 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.654 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.748 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.747834 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 C | 40 N ) 1.277 1.329 -0.052 0.673 250.000 ( 66 CB | 66 CG ) 1.582 1.520 0.062 0.967 250.000 ( 74 CB | 74 CG ) 1.469 1.520 -0.051 0.657 250.000 ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.828 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189056E-01 (real) X-PLOR> evaluate ($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. ( 1 HT1 | 1 N | 1 CA ) 114.533 109.469 5.064 0.391 50.000 ( 13 N | 13 CA | 13 C ) 106.072 111.140 -5.068 1.956 250.000 ( 23 HB | 23 CB | 23 OG1 ) 114.073 108.693 5.380 0.441 50.000 ( 30 HN | 30 N | 30 CA ) 113.966 119.237 -5.270 0.423 50.000 ( 31 HN | 31 N | 31 CA ) 112.555 119.237 -6.681 0.680 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.257 109.283 -6.026 0.553 50.000 ( 30 C | 31 N | 31 HN ) 126.289 119.249 7.040 0.755 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.177 108.693 5.484 0.458 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.346 109.500 -5.154 0.405 50.000 ( 50 N | 50 CA | 50 HA ) 102.356 108.051 -5.695 0.494 50.000 ( 50 HA | 50 CA | 50 C ) 103.700 108.991 -5.292 0.427 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 113.199 120.002 -6.802 0.705 50.000 ( 63 CA | 63 CB | 63 HB2 ) 104.240 109.283 -5.043 0.387 50.000 ( 66 CA | 66 CB | 66 CG ) 121.178 114.059 7.119 3.860 250.000 ( 66 CB | 66 CG | 66 CD ) 117.664 111.312 6.351 3.072 250.000 ( 74 N | 74 CA | 74 HA ) 115.457 108.051 7.406 0.835 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.272 108.724 -11.451 1.997 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.730 108.724 5.006 0.382 50.000 ( 94 CA | 94 CB | 94 HB ) 103.166 108.278 -5.112 0.398 50.000 ( 97 HN | 97 N | 97 CA ) 113.537 119.237 -5.700 0.495 50.000 ( 98 N | 98 CA | 98 HA ) 102.770 108.051 -5.281 0.425 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.533 109.469 5.063 0.390 50.000 ( 100 N | 100 CA | 100 HA ) 101.784 108.051 -6.267 0.598 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.196 109.283 -7.087 0.765 50.000 ( 121 HN | 121 N | 121 CA ) 111.705 119.237 -7.532 0.864 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.567 109.283 -8.716 1.157 50.000 ( 123 HN | 123 N | 123 CA ) 113.012 119.237 -6.225 0.590 50.000 ( 123 CB | 123 CG | 123 HG ) 99.882 109.249 -9.367 1.336 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.101 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10150 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 28 CA | 28 C | 29 N | 29 CA ) -174.377 180.000 -5.623 0.963 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.992 180.000 -6.008 1.100 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.194 180.000 -7.806 1.856 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.370 180.000 -5.630 0.966 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 174.985 180.000 5.015 0.766 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 173.742 180.000 6.258 1.193 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.937 180.000 -5.063 0.781 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.147 180.000 -5.853 1.044 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.019 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.01915 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22052.470 grad(E)=2.692 E(BOND)=701.397 E(ANGL)=136.439 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1911.198 E(ELEC)=-27717.519 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 2 ------ stepsize= 0.4027 ----------------------- | Etotal =8431.885 grad(E)=121.682 E(BOND)=11399.633 E(ANGL)=19621.486 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=2529.163 E(ELEC)=-28034.414 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-22052.550 grad(E)=2.695 E(BOND)=701.797 E(ANGL)=136.779 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1911.057 E(ELEC)=-27718.201 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22052.690 grad(E)=2.693 E(BOND)=701.763 E(ANGL)=136.678 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1910.895 E(ELEC)=-27718.042 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-22052.844 grad(E)=2.700 E(BOND)=701.812 E(ANGL)=136.465 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1910.483 E(ELEC)=-27717.621 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22053.349 grad(E)=2.695 E(BOND)=701.616 E(ANGL)=136.401 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1909.870 E(ELEC)=-27717.253 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 7 ------ stepsize= 0.0015 ----------------------- | Etotal =-22053.886 grad(E)=2.693 E(BOND)=701.536 E(ANGL)=136.330 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1908.517 E(ELEC)=-27716.285 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 8 ------ stepsize= 0.0021 ----------------------- | Etotal =-22053.368 grad(E)=2.779 E(BOND)=703.533 E(ANGL)=138.780 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1908.151 E(ELEC)=-27719.849 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22054.005 grad(E)=2.696 E(BOND)=702.054 E(ANGL)=136.887 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1908.398 E(ELEC)=-27717.362 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22054.183 grad(E)=2.692 E(BOND)=701.635 E(ANGL)=136.658 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1908.218 E(ELEC)=-27716.709 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-22054.236 grad(E)=2.693 E(BOND)=701.321 E(ANGL)=136.477 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1908.056 E(ELEC)=-27716.106 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-22054.468 grad(E)=2.692 E(BOND)=701.272 E(ANGL)=136.433 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1907.850 E(ELEC)=-27716.040 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 13 ------ stepsize= 0.0035 ----------------------- | Etotal =-22054.949 grad(E)=2.707 E(BOND)=701.385 E(ANGL)=136.327 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1907.011 E(ELEC)=-27715.688 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 14 ------ stepsize= 0.0009 ----------------------- | Etotal =-22054.849 grad(E)=2.750 E(BOND)=703.028 E(ANGL)=137.726 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1906.472 E(ELEC)=-27718.093 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-22055.282 grad(E)=2.698 E(BOND)=702.044 E(ANGL)=136.756 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1906.727 E(ELEC)=-27716.826 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22055.469 grad(E)=2.691 E(BOND)=701.516 E(ANGL)=136.454 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1906.577 E(ELEC)=-27716.033 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22055.473 grad(E)=2.692 E(BOND)=701.449 E(ANGL)=136.411 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1906.554 E(ELEC)=-27715.903 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22055.550 grad(E)=2.692 E(BOND)=701.440 E(ANGL)=136.469 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1906.435 E(ELEC)=-27715.910 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 19 ------ stepsize= 0.0043 ----------------------- | Etotal =-22055.950 grad(E)=2.705 E(BOND)=701.491 E(ANGL)=137.100 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1905.404 E(ELEC)=-27715.961 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 20 ------ stepsize= 0.0011 ----------------------- | Etotal =-22055.968 grad(E)=2.713 E(BOND)=701.545 E(ANGL)=137.295 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1905.146 E(ELEC)=-27715.971 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-22056.499 grad(E)=2.698 E(BOND)=700.620 E(ANGL)=136.726 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1903.654 E(ELEC)=-27713.515 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22056.502 grad(E)=2.700 E(BOND)=700.559 E(ANGL)=136.700 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1903.540 E(ELEC)=-27713.318 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22056.705 grad(E)=2.693 E(BOND)=700.680 E(ANGL)=136.381 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.942 E(ELEC)=-27712.725 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22056.707 grad(E)=2.693 E(BOND)=700.659 E(ANGL)=136.401 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.988 E(ELEC)=-27712.772 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-22056.795 grad(E)=2.692 E(BOND)=701.175 E(ANGL)=136.562 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.905 E(ELEC)=-27713.454 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 26 ------ stepsize= 0.0012 ----------------------- | Etotal =-22056.898 grad(E)=2.695 E(BOND)=702.705 E(ANGL)=137.032 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.682 E(ELEC)=-27715.334 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-22057.067 grad(E)=2.701 E(BOND)=701.193 E(ANGL)=135.413 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.225 E(ELEC)=-27711.914 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-22057.070 grad(E)=2.699 E(BOND)=701.350 E(ANGL)=135.575 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1902.274 E(ELEC)=-27712.285 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22057.345 grad(E)=2.695 E(BOND)=701.871 E(ANGL)=135.889 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1901.967 E(ELEC)=-27713.088 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-22057.505 grad(E)=2.698 E(BOND)=702.838 E(ANGL)=136.431 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1901.524 E(ELEC)=-27714.314 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-22057.909 grad(E)=2.692 E(BOND)=701.911 E(ANGL)=136.969 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1900.822 E(ELEC)=-27713.627 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22057.909 grad(E)=2.693 E(BOND)=701.883 E(ANGL)=136.995 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1900.793 E(ELEC)=-27713.596 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-22057.829 grad(E)=2.715 E(BOND)=698.001 E(ANGL)=134.616 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1900.352 E(ELEC)=-27706.814 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-22057.960 grad(E)=2.693 E(BOND)=700.378 E(ANGL)=136.015 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1900.623 E(ELEC)=-27710.992 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-22058.059 grad(E)=2.692 E(BOND)=700.283 E(ANGL)=136.036 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1900.459 E(ELEC)=-27710.852 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 36 ------ stepsize= 0.0036 ----------------------- | Etotal =-22058.673 grad(E)=2.694 E(BOND)=699.593 E(ANGL)=136.252 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1899.027 E(ELEC)=-27709.562 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0027 ----------------------- | Etotal =-22058.811 grad(E)=2.700 E(BOND)=699.274 E(ANGL)=136.453 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1898.002 E(ELEC)=-27708.557 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 38 ------ stepsize= 0.0018 ----------------------- | Etotal =-22057.863 grad(E)=2.788 E(BOND)=704.000 E(ANGL)=138.769 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1895.928 E(ELEC)=-27712.577 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-22059.085 grad(E)=2.696 E(BOND)=700.444 E(ANGL)=137.018 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1897.305 E(ELEC)=-27709.868 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22059.163 grad(E)=2.699 E(BOND)=700.347 E(ANGL)=136.081 | | E(DIHE)=2852.733 E(IMPR)=1.633 E(VDW )=1896.907 E(ELEC)=-27708.514 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 820055 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 =-24341.349 grad(E)=2.439 E(BOND)=700.347 E(ANGL)=136.081 | | E(DIHE)=570.547 E(IMPR)=1.633 E(VDW )=1896.907 E(ELEC)=-27708.514 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=55.347 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24350.545 grad(E)=2.083 E(BOND)=697.159 E(ANGL)=136.481 | | E(DIHE)=570.837 E(IMPR)=1.714 E(VDW )=1895.432 E(ELEC)=-27712.493 | | E(HARM)=0.009 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=55.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24372.912 grad(E)=2.406 E(BOND)=696.075 E(ANGL)=144.599 | | E(DIHE)=572.503 E(IMPR)=2.318 E(VDW )=1888.127 E(ELEC)=-27733.193 | | E(HARM)=0.346 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=53.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24406.211 grad(E)=1.757 E(BOND)=686.437 E(ANGL)=160.349 | | E(DIHE)=573.146 E(IMPR)=4.091 E(VDW )=1878.916 E(ELEC)=-27761.327 | | E(HARM)=1.541 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=47.187 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24406.371 grad(E)=1.897 E(BOND)=687.261 E(ANGL)=162.035 | | E(DIHE)=573.201 E(IMPR)=4.263 E(VDW )=1878.291 E(ELEC)=-27763.426 | | E(HARM)=1.672 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=46.736 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24432.457 grad(E)=1.620 E(BOND)=684.740 E(ANGL)=168.362 | | E(DIHE)=574.652 E(IMPR)=6.618 E(VDW )=1866.785 E(ELEC)=-27782.005 | | E(HARM)=3.183 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=41.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24435.283 grad(E)=2.152 E(BOND)=688.846 E(ANGL)=173.489 | | E(DIHE)=575.393 E(IMPR)=7.975 E(VDW )=1861.942 E(ELEC)=-27790.557 | | E(HARM)=4.156 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=39.710 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24451.352 grad(E)=2.300 E(BOND)=691.361 E(ANGL)=184.137 | | E(DIHE)=576.888 E(IMPR)=13.087 E(VDW )=1845.502 E(ELEC)=-27809.943 | | E(HARM)=8.079 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=35.299 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24455.487 grad(E)=1.497 E(BOND)=684.621 E(ANGL)=179.207 | | E(DIHE)=576.391 E(IMPR)=11.323 E(VDW )=1850.256 E(ELEC)=-27803.960 | | E(HARM)=6.650 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=36.581 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24468.243 grad(E)=1.207 E(BOND)=683.430 E(ANGL)=178.126 | | E(DIHE)=576.488 E(IMPR)=12.893 E(VDW )=1846.888 E(ELEC)=-27811.889 | | E(HARM)=7.815 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=35.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24469.635 grad(E)=1.548 E(BOND)=685.424 E(ANGL)=178.630 | | E(DIHE)=576.540 E(IMPR)=13.654 E(VDW )=1845.500 E(ELEC)=-27815.430 | | E(HARM)=8.421 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=34.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24479.707 grad(E)=1.548 E(BOND)=686.896 E(ANGL)=178.792 | | E(DIHE)=577.130 E(IMPR)=16.189 E(VDW )=1843.963 E(ELEC)=-27829.261 | | E(HARM)=10.596 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=32.897 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24480.568 grad(E)=1.178 E(BOND)=684.603 E(ANGL)=177.983 | | E(DIHE)=576.993 E(IMPR)=15.594 E(VDW )=1844.229 E(ELEC)=-27826.200 | | E(HARM)=10.056 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=33.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24489.526 grad(E)=0.932 E(BOND)=682.786 E(ANGL)=177.329 | | E(DIHE)=577.060 E(IMPR)=16.609 E(VDW )=1844.859 E(ELEC)=-27835.001 | | E(HARM)=11.142 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=33.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24491.588 grad(E)=1.343 E(BOND)=684.262 E(ANGL)=178.018 | | E(DIHE)=577.125 E(IMPR)=17.442 E(VDW )=1845.499 E(ELEC)=-27841.775 | | E(HARM)=12.100 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=32.905 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24499.822 grad(E)=1.413 E(BOND)=683.838 E(ANGL)=178.981 | | E(DIHE)=577.454 E(IMPR)=19.291 E(VDW )=1847.848 E(ELEC)=-27858.254 | | E(HARM)=14.692 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=32.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24500.378 grad(E)=1.105 E(BOND)=682.411 E(ANGL)=178.342 | | E(DIHE)=577.382 E(IMPR)=18.899 E(VDW )=1847.308 E(ELEC)=-27854.941 | | E(HARM)=14.119 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=32.953 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24508.350 grad(E)=0.908 E(BOND)=680.110 E(ANGL)=177.276 | | E(DIHE)=577.720 E(IMPR)=19.856 E(VDW )=1847.629 E(ELEC)=-27862.519 | | E(HARM)=15.785 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=32.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24509.289 grad(E)=1.215 E(BOND)=680.733 E(ANGL)=177.429 | | E(DIHE)=577.890 E(IMPR)=20.344 E(VDW )=1847.872 E(ELEC)=-27866.152 | | E(HARM)=16.666 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=32.949 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24515.740 grad(E)=1.381 E(BOND)=682.698 E(ANGL)=180.184 | | E(DIHE)=578.425 E(IMPR)=22.132 E(VDW )=1846.239 E(ELEC)=-27881.803 | | E(HARM)=19.846 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=32.576 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24516.276 grad(E)=1.050 E(BOND)=681.002 E(ANGL)=179.241 | | E(DIHE)=578.305 E(IMPR)=21.727 E(VDW )=1846.546 E(ELEC)=-27878.415 | | E(HARM)=19.110 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24523.223 grad(E)=0.830 E(BOND)=679.761 E(ANGL)=181.651 | | E(DIHE)=578.753 E(IMPR)=22.697 E(VDW )=1843.932 E(ELEC)=-27886.504 | | E(HARM)=21.204 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=32.291 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24524.169 grad(E)=1.126 E(BOND)=680.618 E(ANGL)=183.539 | | E(DIHE)=578.995 E(IMPR)=23.232 E(VDW )=1842.648 E(ELEC)=-27890.738 | | E(HARM)=22.392 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=32.130 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24530.700 grad(E)=1.247 E(BOND)=679.007 E(ANGL)=187.239 | | E(DIHE)=579.640 E(IMPR)=24.554 E(VDW )=1837.565 E(ELEC)=-27899.698 | | E(HARM)=25.949 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=32.011 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24530.883 grad(E)=1.063 E(BOND)=678.523 E(ANGL)=186.484 | | E(DIHE)=579.545 E(IMPR)=24.357 E(VDW )=1838.255 E(ELEC)=-27898.425 | | E(HARM)=25.410 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=32.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24537.045 grad(E)=0.893 E(BOND)=678.562 E(ANGL)=189.305 | | E(DIHE)=580.218 E(IMPR)=25.235 E(VDW )=1834.200 E(ELEC)=-27906.810 | | E(HARM)=28.218 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=31.816 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24537.054 grad(E)=0.925 E(BOND)=678.706 E(ANGL)=189.472 | | E(DIHE)=580.246 E(IMPR)=25.272 E(VDW )=1834.045 E(ELEC)=-27907.147 | | E(HARM)=28.338 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=31.810 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24542.014 grad(E)=0.808 E(BOND)=676.593 E(ANGL)=191.338 | | E(DIHE)=580.766 E(IMPR)=26.110 E(VDW )=1832.200 E(ELEC)=-27913.332 | | E(HARM)=30.659 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=31.472 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24542.022 grad(E)=0.841 E(BOND)=676.638 E(ANGL)=191.460 | | E(DIHE)=580.789 E(IMPR)=26.148 E(VDW )=1832.127 E(ELEC)=-27913.596 | | E(HARM)=30.763 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=31.459 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24545.973 grad(E)=0.835 E(BOND)=676.262 E(ANGL)=193.555 | | E(DIHE)=581.201 E(IMPR)=26.839 E(VDW )=1831.524 E(ELEC)=-27921.874 | | E(HARM)=32.752 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=31.298 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24545.974 grad(E)=0.821 E(BOND)=676.223 E(ANGL)=193.504 | | E(DIHE)=581.194 E(IMPR)=26.826 E(VDW )=1831.533 E(ELEC)=-27921.732 | | E(HARM)=32.716 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=31.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24549.875 grad(E)=0.775 E(BOND)=676.976 E(ANGL)=193.609 | | E(DIHE)=581.634 E(IMPR)=27.211 E(VDW )=1831.559 E(ELEC)=-27928.599 | | E(HARM)=34.385 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=30.933 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24549.887 grad(E)=0.817 E(BOND)=677.150 E(ANGL)=193.670 | | E(DIHE)=581.660 E(IMPR)=27.236 E(VDW )=1831.565 E(ELEC)=-27929.000 | | E(HARM)=34.488 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=30.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24553.208 grad(E)=0.891 E(BOND)=677.728 E(ANGL)=192.855 | | E(DIHE)=582.103 E(IMPR)=27.668 E(VDW )=1832.076 E(ELEC)=-27934.968 | | E(HARM)=36.130 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=30.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24553.289 grad(E)=0.768 E(BOND)=677.323 E(ANGL)=192.857 | | E(DIHE)=582.042 E(IMPR)=27.605 E(VDW )=1831.996 E(ELEC)=-27934.172 | | E(HARM)=35.898 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=30.532 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24556.651 grad(E)=0.658 E(BOND)=676.638 E(ANGL)=193.671 | | E(DIHE)=582.343 E(IMPR)=27.972 E(VDW )=1832.086 E(ELEC)=-27939.123 | | E(HARM)=37.159 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=30.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24556.683 grad(E)=0.722 E(BOND)=676.761 E(ANGL)=193.831 | | E(DIHE)=582.377 E(IMPR)=28.015 E(VDW )=1832.104 E(ELEC)=-27939.659 | | E(HARM)=37.304 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=30.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24559.495 grad(E)=0.742 E(BOND)=675.559 E(ANGL)=193.882 | | E(DIHE)=582.732 E(IMPR)=28.517 E(VDW )=1831.637 E(ELEC)=-27942.706 | | E(HARM)=38.555 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=29.745 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24559.503 grad(E)=0.705 E(BOND)=675.523 E(ANGL)=193.849 | | E(DIHE)=582.714 E(IMPR)=28.490 E(VDW )=1831.657 E(ELEC)=-27942.552 | | E(HARM)=38.488 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=29.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24562.308 grad(E)=0.618 E(BOND)=674.726 E(ANGL)=193.765 | | E(DIHE)=582.967 E(IMPR)=28.846 E(VDW )=1830.778 E(ELEC)=-27944.894 | | E(HARM)=39.493 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24601.802 grad(E)=0.691 E(BOND)=674.726 E(ANGL)=193.765 | | E(DIHE)=582.967 E(IMPR)=28.846 E(VDW )=1830.778 E(ELEC)=-27944.894 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24598.268 grad(E)=2.024 E(BOND)=679.111 E(ANGL)=200.851 | | E(DIHE)=583.412 E(IMPR)=29.924 E(VDW )=1828.339 E(ELEC)=-27952.149 | | E(HARM)=0.090 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=29.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24603.622 grad(E)=0.615 E(BOND)=673.930 E(ANGL)=195.856 | | E(DIHE)=583.126 E(IMPR)=29.233 E(VDW )=1829.863 E(ELEC)=-27947.551 | | E(HARM)=0.012 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=29.501 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24605.760 grad(E)=0.434 E(BOND)=673.641 E(ANGL)=197.773 | | E(DIHE)=583.237 E(IMPR)=29.918 E(VDW )=1828.980 E(ELEC)=-27951.004 | | E(HARM)=0.049 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=29.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24606.356 grad(E)=0.607 E(BOND)=674.115 E(ANGL)=199.825 | | E(DIHE)=583.338 E(IMPR)=30.532 E(VDW )=1828.236 E(ELEC)=-27954.036 | | E(HARM)=0.109 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=29.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24608.446 grad(E)=0.815 E(BOND)=674.783 E(ANGL)=204.272 | | E(DIHE)=583.848 E(IMPR)=32.303 E(VDW )=1825.816 E(ELEC)=-27960.873 | | E(HARM)=0.335 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=28.533 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-24608.545 grad(E)=0.663 E(BOND)=674.367 E(ANGL)=203.387 | | E(DIHE)=583.758 E(IMPR)=31.988 E(VDW )=1826.226 E(ELEC)=-27959.675 | | E(HARM)=0.284 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=28.631 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24611.415 grad(E)=0.484 E(BOND)=673.229 E(ANGL)=207.674 | | E(DIHE)=584.298 E(IMPR)=33.602 E(VDW )=1823.645 E(ELEC)=-27965.226 | | E(HARM)=0.573 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=28.402 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-24611.719 grad(E)=0.636 E(BOND)=673.245 E(ANGL)=209.889 | | E(DIHE)=584.547 E(IMPR)=34.354 E(VDW )=1822.528 E(ELEC)=-27967.743 | | E(HARM)=0.750 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=28.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24613.788 grad(E)=0.802 E(BOND)=673.585 E(ANGL)=214.812 | | E(DIHE)=585.091 E(IMPR)=36.551 E(VDW )=1819.920 E(ELEC)=-27975.673 | | E(HARM)=1.418 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=27.946 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-24613.975 grad(E)=0.611 E(BOND)=673.075 E(ANGL)=213.605 | | E(DIHE)=584.967 E(IMPR)=36.051 E(VDW )=1820.480 E(ELEC)=-27973.899 | | E(HARM)=1.245 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=28.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24616.478 grad(E)=0.500 E(BOND)=673.590 E(ANGL)=215.502 | | E(DIHE)=585.538 E(IMPR)=37.346 E(VDW )=1819.435 E(ELEC)=-27979.728 | | E(HARM)=1.826 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=27.648 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24616.582 grad(E)=0.605 E(BOND)=674.007 E(ANGL)=216.094 | | E(DIHE)=585.682 E(IMPR)=37.676 E(VDW )=1819.194 E(ELEC)=-27981.185 | | E(HARM)=1.996 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=27.557 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-24618.963 grad(E)=0.734 E(BOND)=674.527 E(ANGL)=217.387 | | E(DIHE)=586.105 E(IMPR)=39.124 E(VDW )=1819.290 E(ELEC)=-27988.534 | | E(HARM)=2.934 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=27.490 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-24618.975 grad(E)=0.684 E(BOND)=674.387 E(ANGL)=217.265 | | E(DIHE)=586.077 E(IMPR)=39.026 E(VDW )=1819.278 E(ELEC)=-27988.046 | | E(HARM)=2.864 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24621.702 grad(E)=0.539 E(BOND)=673.861 E(ANGL)=218.539 | | E(DIHE)=586.449 E(IMPR)=40.106 E(VDW )=1820.209 E(ELEC)=-27995.047 | | E(HARM)=3.920 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=27.472 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24621.760 grad(E)=0.620 E(BOND)=673.976 E(ANGL)=218.854 | | E(DIHE)=586.514 E(IMPR)=40.293 E(VDW )=1820.382 E(ELEC)=-27996.231 | | E(HARM)=4.121 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=27.470 | | 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 820201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24623.810 grad(E)=0.710 E(BOND)=674.191 E(ANGL)=219.357 | | E(DIHE)=586.997 E(IMPR)=41.090 E(VDW )=1821.299 E(ELEC)=-28002.517 | | E(HARM)=5.338 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=27.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24623.832 grad(E)=0.641 E(BOND)=674.043 E(ANGL)=219.271 | | E(DIHE)=586.951 E(IMPR)=41.013 E(VDW )=1821.206 E(ELEC)=-28001.923 | | E(HARM)=5.214 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=27.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24626.225 grad(E)=0.563 E(BOND)=674.388 E(ANGL)=219.636 | | E(DIHE)=587.275 E(IMPR)=41.500 E(VDW )=1821.591 E(ELEC)=-28007.132 | | E(HARM)=6.431 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=27.448 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24626.282 grad(E)=0.654 E(BOND)=674.666 E(ANGL)=219.771 | | E(DIHE)=587.334 E(IMPR)=41.591 E(VDW )=1821.670 E(ELEC)=-28008.070 | | E(HARM)=6.670 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=27.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24629.278 grad(E)=0.625 E(BOND)=674.479 E(ANGL)=220.460 | | E(DIHE)=587.840 E(IMPR)=41.955 E(VDW )=1821.441 E(ELEC)=-28013.717 | | E(HARM)=8.332 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24629.436 grad(E)=0.782 E(BOND)=674.853 E(ANGL)=220.797 | | E(DIHE)=587.987 E(IMPR)=42.069 E(VDW )=1821.401 E(ELEC)=-28015.349 | | E(HARM)=8.861 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=27.548 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24632.453 grad(E)=0.684 E(BOND)=674.717 E(ANGL)=221.442 | | E(DIHE)=588.630 E(IMPR)=42.553 E(VDW )=1820.440 E(ELEC)=-28021.457 | | E(HARM)=11.341 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=27.605 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24632.456 grad(E)=0.663 E(BOND)=674.668 E(ANGL)=221.397 | | E(DIHE)=588.609 E(IMPR)=42.536 E(VDW )=1820.468 E(ELEC)=-28021.261 | | E(HARM)=11.255 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=27.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24634.471 grad(E)=0.589 E(BOND)=674.687 E(ANGL)=222.376 | | E(DIHE)=589.112 E(IMPR)=42.889 E(VDW )=1819.141 E(ELEC)=-28025.517 | | E(HARM)=13.066 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=27.564 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24634.485 grad(E)=0.543 E(BOND)=674.575 E(ANGL)=222.271 | | E(DIHE)=589.073 E(IMPR)=42.861 E(VDW )=1819.238 E(ELEC)=-28025.191 | | E(HARM)=12.921 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=27.566 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24636.110 grad(E)=0.404 E(BOND)=673.603 E(ANGL)=223.139 | | E(DIHE)=589.444 E(IMPR)=43.079 E(VDW )=1818.023 E(ELEC)=-28027.201 | | E(HARM)=13.990 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=27.508 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24636.177 grad(E)=0.485 E(BOND)=673.564 E(ANGL)=223.426 | | E(DIHE)=589.537 E(IMPR)=43.136 E(VDW )=1817.730 E(ELEC)=-28027.703 | | E(HARM)=14.268 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=27.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24637.118 grad(E)=0.597 E(BOND)=672.727 E(ANGL)=224.858 | | E(DIHE)=589.790 E(IMPR)=43.329 E(VDW )=1816.384 E(ELEC)=-28029.224 | | E(HARM)=15.272 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24637.216 grad(E)=0.445 E(BOND)=672.720 E(ANGL)=224.463 | | E(DIHE)=589.730 E(IMPR)=43.282 E(VDW )=1816.693 E(ELEC)=-28028.868 | | E(HARM)=15.030 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=27.451 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24638.293 grad(E)=0.359 E(BOND)=672.393 E(ANGL)=225.462 | | E(DIHE)=589.948 E(IMPR)=43.442 E(VDW )=1815.803 E(ELEC)=-28030.678 | | E(HARM)=15.616 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=27.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24638.355 grad(E)=0.448 E(BOND)=672.445 E(ANGL)=225.829 | | E(DIHE)=590.015 E(IMPR)=43.494 E(VDW )=1815.537 E(ELEC)=-28031.233 | | E(HARM)=15.803 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=27.388 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24639.244 grad(E)=0.513 E(BOND)=672.696 E(ANGL)=227.097 | | E(DIHE)=590.258 E(IMPR)=43.817 E(VDW )=1814.471 E(ELEC)=-28033.890 | | E(HARM)=16.490 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=27.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24639.291 grad(E)=0.413 E(BOND)=672.528 E(ANGL)=226.824 | | E(DIHE)=590.213 E(IMPR)=43.756 E(VDW )=1814.659 E(ELEC)=-28033.408 | | E(HARM)=16.360 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=27.317 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24640.249 grad(E)=0.352 E(BOND)=672.295 E(ANGL)=227.294 | | E(DIHE)=590.281 E(IMPR)=44.037 E(VDW )=1814.046 E(ELEC)=-28034.808 | | E(HARM)=16.758 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=27.350 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24640.292 grad(E)=0.431 E(BOND)=672.354 E(ANGL)=227.459 | | E(DIHE)=590.300 E(IMPR)=44.113 E(VDW )=1813.891 E(ELEC)=-28035.175 | | E(HARM)=16.868 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24641.182 grad(E)=0.421 E(BOND)=672.516 E(ANGL)=227.046 | | E(DIHE)=590.412 E(IMPR)=44.538 E(VDW )=1813.247 E(ELEC)=-28036.398 | | E(HARM)=17.284 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=27.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24641.193 grad(E)=0.376 E(BOND)=672.441 E(ANGL)=227.066 | | E(DIHE)=590.400 E(IMPR)=44.494 E(VDW )=1813.309 E(ELEC)=-28036.274 | | E(HARM)=17.239 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=27.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24641.958 grad(E)=0.334 E(BOND)=672.977 E(ANGL)=226.181 | | E(DIHE)=590.523 E(IMPR)=44.718 E(VDW )=1812.887 E(ELEC)=-28036.596 | | E(HARM)=17.470 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=27.312 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73282 -13.12270 -5.36849 velocity [A/ps] : -0.01378 0.00146 0.02127 ang. mom. [amu A/ps] : 71524.11994 187894.51845 39378.24683 kin. ener. [Kcal/mol] : 0.22735 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73282 -13.12270 -5.36849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22905.110 E(kin)=1754.318 temperature=99.668 | | Etotal =-24659.428 grad(E)=0.367 E(BOND)=672.977 E(ANGL)=226.181 | | E(DIHE)=590.523 E(IMPR)=44.718 E(VDW )=1812.887 E(ELEC)=-28036.596 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=27.312 | | 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 820290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20792.828 E(kin)=1438.458 temperature=81.723 | | Etotal =-22231.286 grad(E)=17.097 E(BOND)=1287.048 E(ANGL)=673.484 | | E(DIHE)=608.385 E(IMPR)=71.833 E(VDW )=1809.500 E(ELEC)=-27159.099 | | E(HARM)=437.419 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=33.647 | | 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)=-21687.959 E(kin)=1415.067 temperature=80.394 | | Etotal =-23103.026 grad(E)=13.133 E(BOND)=1011.249 E(ANGL)=526.431 | | E(DIHE)=598.115 E(IMPR)=59.830 E(VDW )=1865.396 E(ELEC)=-27559.287 | | E(HARM)=357.591 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=32.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=671.976 E(kin)=175.042 temperature=9.945 | | Etotal =591.342 grad(E)=2.556 E(BOND)=106.273 E(ANGL)=106.614 | | E(DIHE)=4.481 E(IMPR)=7.187 E(VDW )=45.466 E(ELEC)=319.817 | | E(HARM)=147.162 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=2.023 | | 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 819739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21154.352 E(kin)=1786.144 temperature=101.477 | | Etotal =-22940.496 grad(E)=15.604 E(BOND)=1028.005 E(ANGL)=632.856 | | E(DIHE)=617.742 E(IMPR)=66.025 E(VDW )=1909.985 E(ELEC)=-27611.048 | | E(HARM)=377.734 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=31.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20891.187 E(kin)=1833.210 temperature=104.151 | | Etotal =-22724.397 grad(E)=15.005 E(BOND)=1097.554 E(ANGL)=615.611 | | E(DIHE)=615.270 E(IMPR)=72.541 E(VDW )=1858.930 E(ELEC)=-27446.560 | | E(HARM)=425.574 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=30.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.552 E(kin)=154.054 temperature=8.752 | | Etotal =232.401 grad(E)=1.907 E(BOND)=98.418 E(ANGL)=80.843 | | E(DIHE)=3.429 E(IMPR)=3.765 E(VDW )=31.954 E(ELEC)=159.353 | | E(HARM)=37.549 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=1.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21289.573 E(kin)=1624.139 temperature=92.273 | | Etotal =-22913.712 grad(E)=14.069 E(BOND)=1054.402 E(ANGL)=571.021 | | E(DIHE)=606.693 E(IMPR)=66.186 E(VDW )=1862.163 E(ELEC)=-27502.924 | | E(HARM)=391.583 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=630.124 E(kin)=266.265 temperature=15.127 | | Etotal =487.533 grad(E)=2.441 E(BOND)=111.141 E(ANGL)=104.591 | | E(DIHE)=9.460 E(IMPR)=8.562 E(VDW )=39.427 E(ELEC)=258.873 | | E(HARM)=112.644 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=2.292 | | 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 820100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21031.578 E(kin)=1802.383 temperature=102.399 | | Etotal =-22833.961 grad(E)=14.217 E(BOND)=1075.423 E(ANGL)=541.622 | | E(DIHE)=614.425 E(IMPR)=68.571 E(VDW )=1869.136 E(ELEC)=-27471.388 | | E(HARM)=417.966 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=43.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21083.031 E(kin)=1740.383 temperature=98.877 | | Etotal =-22823.414 grad(E)=14.580 E(BOND)=1084.906 E(ANGL)=592.575 | | E(DIHE)=615.725 E(IMPR)=61.370 E(VDW )=1898.715 E(ELEC)=-27528.256 | | E(HARM)=410.811 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=34.350 | | 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)=52.052 E(kin)=106.290 temperature=6.039 | | Etotal =110.303 grad(E)=1.389 E(BOND)=83.235 E(ANGL)=50.721 | | E(DIHE)=1.157 E(IMPR)=2.822 E(VDW )=14.461 E(ELEC)=43.236 | | E(HARM)=17.502 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.290 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21220.726 E(kin)=1662.887 temperature=94.474 | | Etotal =-22883.612 grad(E)=14.239 E(BOND)=1064.570 E(ANGL)=578.205 | | E(DIHE)=609.703 E(IMPR)=64.581 E(VDW )=1874.347 E(ELEC)=-27511.368 | | E(HARM)=397.992 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=32.349 | | 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)=524.488 E(kin)=232.451 temperature=13.206 | | Etotal =405.372 grad(E)=2.162 E(BOND)=103.687 E(ANGL)=90.850 | | E(DIHE)=8.845 E(IMPR)=7.528 E(VDW )=37.456 E(ELEC)=213.172 | | E(HARM)=92.970 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 820215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21143.185 E(kin)=1735.621 temperature=98.606 | | Etotal =-22878.805 grad(E)=14.384 E(BOND)=1036.193 E(ANGL)=579.816 | | E(DIHE)=605.560 E(IMPR)=63.527 E(VDW )=1842.513 E(ELEC)=-27439.345 | | E(HARM)=393.634 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21089.524 E(kin)=1778.859 temperature=101.063 | | Etotal =-22868.383 grad(E)=14.559 E(BOND)=1064.868 E(ANGL)=590.279 | | E(DIHE)=609.520 E(IMPR)=67.733 E(VDW )=1873.500 E(ELEC)=-27519.637 | | E(HARM)=405.958 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=33.186 | | 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)=30.593 E(kin)=68.773 temperature=3.907 | | Etotal =69.244 grad(E)=0.697 E(BOND)=61.781 E(ANGL)=25.567 | | E(DIHE)=3.497 E(IMPR)=1.318 E(VDW )=17.386 E(ELEC)=52.901 | | E(HARM)=8.738 E(CDIH)=1.307 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)=-21187.925 E(kin)=1691.880 temperature=96.121 | | Etotal =-22879.805 grad(E)=14.319 E(BOND)=1064.644 E(ANGL)=581.224 | | E(DIHE)=609.658 E(IMPR)=65.369 E(VDW )=1874.135 E(ELEC)=-27513.435 | | E(HARM)=399.984 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=32.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=458.014 E(kin)=210.308 temperature=11.948 | | Etotal =352.827 grad(E)=1.910 E(BOND)=94.960 E(ANGL)=79.881 | | E(DIHE)=7.857 E(IMPR)=6.694 E(VDW )=33.585 E(ELEC)=186.532 | | E(HARM)=80.706 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73357 -13.12268 -5.37012 velocity [A/ps] : 0.00246 -0.00579 -0.03462 ang. mom. [amu A/ps] : -17825.10576 86601.57834 -68779.91686 kin. ener. [Kcal/mol] : 0.43683 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73357 -13.12268 -5.37012 velocity [A/ps] : -0.01842 0.01828 -0.02757 ang. mom. [amu A/ps] : 56272.91788 28511.07781 405271.02970 kin. ener. [Kcal/mol] : 0.50587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73357 -13.12268 -5.37012 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19766.836 E(kin)=3505.604 temperature=199.165 | | Etotal =-23272.440 grad(E)=14.028 E(BOND)=1036.193 E(ANGL)=579.816 | | E(DIHE)=605.560 E(IMPR)=63.527 E(VDW )=1842.513 E(ELEC)=-27439.345 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=34.663 | | 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 819771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17176.066 E(kin)=3265.529 temperature=185.525 | | Etotal =-20441.596 grad(E)=22.589 E(BOND)=1831.550 E(ANGL)=1014.162 | | E(DIHE)=627.079 E(IMPR)=86.541 E(VDW )=1817.362 E(ELEC)=-26698.895 | | E(HARM)=826.094 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=47.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18213.457 E(kin)=3093.327 temperature=175.742 | | Etotal =-21306.785 grad(E)=20.133 E(BOND)=1504.288 E(ANGL)=912.138 | | E(DIHE)=616.313 E(IMPR)=75.494 E(VDW )=1886.940 E(ELEC)=-27055.418 | | E(HARM)=706.450 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=39.412 | | 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 50 steps ----------------------- | E(kin)+E(total)=855.081 E(kin)=232.094 temperature=13.186 | | Etotal =725.587 grad(E)=1.756 E(BOND)=140.088 E(ANGL)=110.090 | | E(DIHE)=6.481 E(IMPR)=8.055 E(VDW )=74.722 E(ELEC)=319.876 | | E(HARM)=280.325 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=5.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17477.738 E(kin)=3599.819 temperature=204.517 | | Etotal =-21077.557 grad(E)=21.774 E(BOND)=1562.141 E(ANGL)=1019.352 | | E(DIHE)=632.993 E(IMPR)=77.476 E(VDW )=1932.593 E(ELEC)=-27087.284 | | E(HARM)=736.906 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=39.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17262.421 E(kin)=3580.334 temperature=203.410 | | Etotal =-20842.755 grad(E)=21.658 E(BOND)=1628.932 E(ANGL)=1015.146 | | E(DIHE)=631.211 E(IMPR)=82.880 E(VDW )=1892.435 E(ELEC)=-26912.373 | | E(HARM)=771.963 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=38.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.854 E(kin)=125.387 temperature=7.124 | | Etotal =190.359 grad(E)=0.962 E(BOND)=106.197 E(ANGL)=60.182 | | E(DIHE)=2.104 E(IMPR)=4.200 E(VDW )=31.056 E(ELEC)=139.410 | | E(HARM)=25.919 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=4.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17737.939 E(kin)=3336.831 temperature=189.576 | | Etotal =-21074.770 grad(E)=20.896 E(BOND)=1566.610 E(ANGL)=963.642 | | E(DIHE)=623.762 E(IMPR)=79.187 E(VDW )=1889.688 E(ELEC)=-26983.896 | | E(HARM)=739.207 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=39.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=774.597 E(kin)=306.739 temperature=17.427 | | Etotal =578.954 grad(E)=1.608 E(BOND)=139.051 E(ANGL)=102.584 | | E(DIHE)=8.871 E(IMPR)=7.409 E(VDW )=57.284 E(ELEC)=256.892 | | E(HARM)=201.742 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17318.867 E(kin)=3434.286 temperature=195.113 | | Etotal =-20753.153 grad(E)=21.999 E(BOND)=1607.101 E(ANGL)=1037.959 | | E(DIHE)=629.087 E(IMPR)=85.305 E(VDW )=1914.059 E(ELEC)=-26851.302 | | E(HARM)=777.986 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=35.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17413.485 E(kin)=3489.302 temperature=198.238 | | Etotal =-20902.786 grad(E)=21.437 E(BOND)=1614.813 E(ANGL)=1002.444 | | E(DIHE)=629.941 E(IMPR)=78.020 E(VDW )=1911.576 E(ELEC)=-26984.532 | | E(HARM)=795.809 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=39.427 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.901 E(kin)=97.613 temperature=5.546 | | Etotal =115.328 grad(E)=0.869 E(BOND)=94.664 E(ANGL)=50.892 | | E(DIHE)=3.935 E(IMPR)=3.033 E(VDW )=13.020 E(ELEC)=60.502 | | E(HARM)=31.850 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=2.979 | | 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)=-17629.788 E(kin)=3387.654 temperature=192.463 | | Etotal =-21017.442 grad(E)=21.076 E(BOND)=1582.678 E(ANGL)=976.576 | | E(DIHE)=625.822 E(IMPR)=78.798 E(VDW )=1896.984 E(ELEC)=-26984.108 | | E(HARM)=758.074 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=39.259 | | 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 150 steps ----------------------- | E(kin)+E(total)=651.700 E(kin)=266.586 temperature=15.146 | | Etotal =484.216 grad(E)=1.429 E(BOND)=128.037 E(ANGL)=90.629 | | E(DIHE)=8.131 E(IMPR)=6.322 E(VDW )=48.483 E(ELEC)=212.640 | | E(HARM)=167.879 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=4.360 | | 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 819625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17518.323 E(kin)=3732.574 temperature=212.059 | | Etotal =-21250.897 grad(E)=19.874 E(BOND)=1465.461 E(ANGL)=901.912 | | E(DIHE)=626.964 E(IMPR)=72.350 E(VDW )=1919.878 E(ELEC)=-27035.968 | | E(HARM)=753.911 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=35.008 | | 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)=-17387.187 E(kin)=3560.638 temperature=202.291 | | Etotal =-20947.825 grad(E)=21.389 E(BOND)=1591.708 E(ANGL)=1004.910 | | E(DIHE)=623.671 E(IMPR)=79.308 E(VDW )=1930.058 E(ELEC)=-27007.069 | | E(HARM)=782.540 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=37.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.718 E(kin)=79.228 temperature=4.501 | | Etotal =106.177 grad(E)=0.709 E(BOND)=90.267 E(ANGL)=41.896 | | E(DIHE)=3.260 E(IMPR)=3.244 E(VDW )=9.006 E(ELEC)=93.892 | | E(HARM)=17.902 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17569.137 E(kin)=3430.900 temperature=194.920 | | Etotal =-21000.038 grad(E)=21.155 E(BOND)=1584.936 E(ANGL)=983.660 | | E(DIHE)=625.284 E(IMPR)=78.925 E(VDW )=1905.252 E(ELEC)=-26989.848 | | E(HARM)=764.190 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=38.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=574.757 E(kin)=245.929 temperature=13.972 | | Etotal =423.764 grad(E)=1.294 E(BOND)=119.781 E(ANGL)=82.155 | | E(DIHE)=7.288 E(IMPR)=5.715 E(VDW )=44.591 E(ELEC)=190.301 | | E(HARM)=146.048 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=3.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73518 -13.12159 -5.37063 velocity [A/ps] : 0.01562 -0.01050 0.04679 ang. mom. [amu A/ps] :-123960.17455 -22265.47453 98810.78169 kin. ener. [Kcal/mol] : 0.89757 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73518 -13.12159 -5.37063 velocity [A/ps] : -0.01260 -0.03829 -0.07244 ang. mom. [amu A/ps] : 97856.95172 315922.84414-118378.02215 kin. ener. [Kcal/mol] : 2.42465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73518 -13.12159 -5.37063 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16725.932 E(kin)=5278.876 temperature=299.910 | | Etotal =-22004.808 grad(E)=19.410 E(BOND)=1465.461 E(ANGL)=901.912 | | E(DIHE)=626.964 E(IMPR)=72.350 E(VDW )=1919.878 E(ELEC)=-27035.968 | | E(HARM)=0.000 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=35.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13382.025 E(kin)=4956.323 temperature=281.585 | | Etotal =-18338.348 grad(E)=27.554 E(BOND)=2337.745 E(ANGL)=1466.933 | | E(DIHE)=651.623 E(IMPR)=97.931 E(VDW )=1820.401 E(ELEC)=-25978.707 | | E(HARM)=1219.135 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=38.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14769.408 E(kin)=4727.447 temperature=268.581 | | Etotal =-19496.856 grad(E)=25.161 E(BOND)=1994.184 E(ANGL)=1299.939 | | E(DIHE)=631.921 E(IMPR)=85.987 E(VDW )=1917.495 E(ELEC)=-26495.049 | | E(HARM)=1018.676 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=39.192 | | 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 50 steps ----------------------- | E(kin)+E(total)=1107.204 E(kin)=271.510 temperature=15.425 | | Etotal =961.807 grad(E)=1.757 E(BOND)=161.803 E(ANGL)=146.867 | | E(DIHE)=8.627 E(IMPR)=8.076 E(VDW )=78.327 E(ELEC)=382.047 | | E(HARM)=411.899 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13706.994 E(kin)=5363.899 temperature=304.740 | | Etotal =-19070.893 grad(E)=26.960 E(BOND)=2119.902 E(ANGL)=1450.478 | | E(DIHE)=649.770 E(IMPR)=88.320 E(VDW )=2011.522 E(ELEC)=-26561.113 | | E(HARM)=1114.802 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=44.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13433.382 E(kin)=5345.872 temperature=303.716 | | Etotal =-18779.254 grad(E)=26.928 E(BOND)=2189.240 E(ANGL)=1431.872 | | E(DIHE)=649.008 E(IMPR)=94.909 E(VDW )=1908.784 E(ELEC)=-26229.673 | | E(HARM)=1120.619 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=43.436 | | 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)=163.194 E(kin)=139.464 temperature=7.923 | | Etotal =234.743 grad(E)=0.854 E(BOND)=105.123 E(ANGL)=73.143 | | E(DIHE)=4.055 E(IMPR)=2.586 E(VDW )=51.308 E(ELEC)=197.754 | | E(HARM)=31.032 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=4.959 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14101.395 E(kin)=5036.660 temperature=286.149 | | Etotal =-19138.055 grad(E)=26.045 E(BOND)=2091.712 E(ANGL)=1365.906 | | E(DIHE)=640.464 E(IMPR)=90.448 E(VDW )=1913.140 E(ELEC)=-26362.361 | | E(HARM)=1069.647 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=41.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1035.620 E(kin)=377.089 temperature=21.424 | | Etotal =786.655 grad(E)=1.640 E(BOND)=167.712 E(ANGL)=133.460 | | E(DIHE)=10.883 E(IMPR)=7.474 E(VDW )=66.354 E(ELEC)=331.873 | | E(HARM)=296.496 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13567.612 E(kin)=5159.354 temperature=293.119 | | Etotal =-18726.967 grad(E)=26.833 E(BOND)=2171.091 E(ANGL)=1442.270 | | E(DIHE)=648.546 E(IMPR)=96.865 E(VDW )=1949.843 E(ELEC)=-26285.863 | | E(HARM)=1200.096 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=38.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13709.224 E(kin)=5250.650 temperature=298.306 | | Etotal =-18959.874 grad(E)=26.551 E(BOND)=2153.347 E(ANGL)=1394.119 | | E(DIHE)=651.702 E(IMPR)=89.195 E(VDW )=1978.693 E(ELEC)=-26425.743 | | E(HARM)=1142.643 E(CDIH)=10.053 E(NCS )=0.000 E(NOE )=46.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.896 E(kin)=105.117 temperature=5.972 | | Etotal =137.514 grad(E)=0.784 E(BOND)=103.798 E(ANGL)=58.852 | | E(DIHE)=2.429 E(IMPR)=3.899 E(VDW )=40.760 E(ELEC)=72.104 | | E(HARM)=34.578 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13970.672 E(kin)=5107.990 temperature=290.201 | | Etotal =-19078.661 grad(E)=26.214 E(BOND)=2112.257 E(ANGL)=1375.310 | | E(DIHE)=644.210 E(IMPR)=90.030 E(VDW )=1934.991 E(ELEC)=-26383.488 | | E(HARM)=1093.979 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=42.915 | | 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 150 steps ----------------------- | E(kin)+E(total)=866.415 E(kin)=329.631 temperature=18.727 | | Etotal =652.618 grad(E)=1.433 E(BOND)=152.273 E(ANGL)=114.916 | | E(DIHE)=10.440 E(IMPR)=6.531 E(VDW )=66.663 E(ELEC)=275.775 | | E(HARM)=245.335 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13772.469 E(kin)=5537.997 temperature=314.631 | | Etotal =-19310.467 grad(E)=25.105 E(BOND)=1952.576 E(ANGL)=1300.715 | | E(DIHE)=631.432 E(IMPR)=88.475 E(VDW )=1951.132 E(ELEC)=-26373.972 | | E(HARM)=1088.339 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=44.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13613.629 E(kin)=5324.074 temperature=302.478 | | Etotal =-18937.702 grad(E)=26.636 E(BOND)=2143.976 E(ANGL)=1429.580 | | E(DIHE)=638.616 E(IMPR)=93.158 E(VDW )=1927.726 E(ELEC)=-26367.066 | | E(HARM)=1144.587 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=40.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.509 E(kin)=91.493 temperature=5.198 | | Etotal =135.604 grad(E)=0.750 E(BOND)=94.584 E(ANGL)=60.457 | | E(DIHE)=6.352 E(IMPR)=2.277 E(VDW )=10.107 E(ELEC)=84.612 | | E(HARM)=24.427 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13881.411 E(kin)=5162.011 temperature=293.270 | | Etotal =-19043.421 grad(E)=26.319 E(BOND)=2120.187 E(ANGL)=1388.877 | | E(DIHE)=642.811 E(IMPR)=90.812 E(VDW )=1933.174 E(ELEC)=-26379.383 | | E(HARM)=1106.631 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=42.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=767.079 E(kin)=303.875 temperature=17.264 | | Etotal =572.499 grad(E)=1.309 E(BOND)=140.767 E(ANGL)=106.632 | | E(DIHE)=9.884 E(IMPR)=5.926 E(VDW )=58.038 E(ELEC)=242.651 | | E(HARM)=213.942 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73336 -13.12035 -5.36933 velocity [A/ps] : 0.01180 0.00141 -0.00109 ang. mom. [amu A/ps] : 104760.09498 155432.16090 83103.42019 kin. ener. [Kcal/mol] : 0.05027 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73336 -13.12035 -5.36933 velocity [A/ps] : 0.04196 0.03054 0.02102 ang. mom. [amu A/ps] : 112309.75215 9734.52708 120449.52518 kin. ener. [Kcal/mol] : 1.10625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73336 -13.12035 -5.36933 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13273.373 E(kin)=7125.433 temperature=404.819 | | Etotal =-20398.806 grad(E)=24.536 E(BOND)=1952.576 E(ANGL)=1300.715 | | E(DIHE)=631.432 E(IMPR)=88.475 E(VDW )=1951.132 E(ELEC)=-26373.972 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=44.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9548.886 E(kin)=6830.204 temperature=388.046 | | Etotal =-16379.090 grad(E)=31.951 E(BOND)=2910.870 E(ANGL)=1855.456 | | E(DIHE)=649.028 E(IMPR)=118.076 E(VDW )=1750.248 E(ELEC)=-25390.031 | | E(HARM)=1673.106 E(CDIH)=15.141 E(NCS )=0.000 E(NOE )=39.016 | | 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)=-11167.047 E(kin)=6426.253 temperature=365.096 | | Etotal =-17593.299 grad(E)=29.795 E(BOND)=2532.604 E(ANGL)=1695.999 | | E(DIHE)=642.190 E(IMPR)=99.752 E(VDW )=1923.033 E(ELEC)=-25891.441 | | E(HARM)=1349.376 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=42.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1255.501 E(kin)=290.729 temperature=16.517 | | Etotal =1126.884 grad(E)=1.669 E(BOND)=176.280 E(ANGL)=180.908 | | E(DIHE)=5.935 E(IMPR)=8.415 E(VDW )=101.893 E(ELEC)=394.180 | | E(HARM)=555.975 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=2.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9841.192 E(kin)=7068.633 temperature=401.592 | | Etotal =-16909.826 grad(E)=32.188 E(BOND)=2806.171 E(ANGL)=1921.258 | | E(DIHE)=659.748 E(IMPR)=112.742 E(VDW )=2025.992 E(ELEC)=-25965.135 | | E(HARM)=1460.719 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=48.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9591.654 E(kin)=7096.886 temperature=403.197 | | Etotal =-16688.540 grad(E)=31.629 E(BOND)=2753.160 E(ANGL)=1860.576 | | E(DIHE)=657.504 E(IMPR)=115.090 E(VDW )=1907.450 E(ELEC)=-25571.467 | | E(HARM)=1523.385 E(CDIH)=16.072 E(NCS )=0.000 E(NOE )=49.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.949 E(kin)=131.536 temperature=7.473 | | Etotal =212.349 grad(E)=0.771 E(BOND)=129.473 E(ANGL)=71.442 | | E(DIHE)=2.701 E(IMPR)=3.835 E(VDW )=100.001 E(ELEC)=215.826 | | E(HARM)=66.825 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=9.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10379.350 E(kin)=6761.569 temperature=384.146 | | Etotal =-17140.920 grad(E)=30.712 E(BOND)=2642.882 E(ANGL)=1778.288 | | E(DIHE)=649.847 E(IMPR)=107.421 E(VDW )=1915.242 E(ELEC)=-25731.454 | | E(HARM)=1436.381 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=45.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1190.966 E(kin)=404.166 temperature=22.962 | | Etotal =928.508 grad(E)=1.591 E(BOND)=189.948 E(ANGL)=160.273 | | E(DIHE)=8.938 E(IMPR)=10.079 E(VDW )=101.252 E(ELEC)=355.774 | | E(HARM)=405.409 E(CDIH)=4.515 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 817841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9717.201 E(kin)=6951.141 temperature=394.917 | | Etotal =-16668.342 grad(E)=31.569 E(BOND)=2710.582 E(ANGL)=1870.534 | | E(DIHE)=662.203 E(IMPR)=104.687 E(VDW )=1942.842 E(ELEC)=-25576.474 | | E(HARM)=1560.117 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9856.832 E(kin)=7014.041 temperature=398.490 | | Etotal =-16870.873 grad(E)=31.259 E(BOND)=2715.260 E(ANGL)=1818.121 | | E(DIHE)=656.111 E(IMPR)=98.890 E(VDW )=1963.037 E(ELEC)=-25703.967 | | E(HARM)=1516.683 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=51.961 | | 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)=58.612 E(kin)=103.780 temperature=5.896 | | Etotal =132.506 grad(E)=0.694 E(BOND)=115.472 E(ANGL)=68.249 | | E(DIHE)=5.869 E(IMPR)=6.432 E(VDW )=27.509 E(ELEC)=91.969 | | E(HARM)=45.123 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=6.457 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10205.177 E(kin)=6845.727 temperature=388.928 | | Etotal =-17050.904 grad(E)=30.894 E(BOND)=2667.008 E(ANGL)=1791.566 | | E(DIHE)=651.935 E(IMPR)=104.577 E(VDW )=1931.174 E(ELEC)=-25722.292 | | E(HARM)=1463.148 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=47.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1003.702 E(kin)=355.886 temperature=20.219 | | Etotal =772.534 grad(E)=1.383 E(BOND)=172.227 E(ANGL)=137.950 | | E(DIHE)=8.571 E(IMPR)=9.883 E(VDW )=87.147 E(ELEC)=295.585 | | E(HARM)=334.190 E(CDIH)=4.075 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 817902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9895.311 E(kin)=7265.533 temperature=412.778 | | Etotal =-17160.845 grad(E)=29.959 E(BOND)=2538.457 E(ANGL)=1725.705 | | E(DIHE)=651.742 E(IMPR)=116.642 E(VDW )=2012.322 E(ELEC)=-25756.085 | | E(HARM)=1481.789 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=51.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9773.399 E(kin)=7077.603 temperature=402.101 | | Etotal =-16851.002 grad(E)=31.349 E(BOND)=2715.875 E(ANGL)=1827.121 | | E(DIHE)=651.908 E(IMPR)=112.205 E(VDW )=1942.137 E(ELEC)=-25672.648 | | E(HARM)=1510.658 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=44.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.069 E(kin)=91.252 temperature=5.184 | | Etotal =112.139 grad(E)=0.672 E(BOND)=107.238 E(ANGL)=59.517 | | E(DIHE)=4.261 E(IMPR)=5.685 E(VDW )=28.052 E(ELEC)=112.048 | | E(HARM)=14.178 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10097.233 E(kin)=6903.696 temperature=392.221 | | Etotal =-17000.928 grad(E)=31.008 E(BOND)=2679.225 E(ANGL)=1800.454 | | E(DIHE)=651.928 E(IMPR)=106.484 E(VDW )=1933.915 E(ELEC)=-25709.881 | | E(HARM)=1475.026 E(CDIH)=14.760 E(NCS )=0.000 E(NOE )=47.160 | | 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)=889.478 E(kin)=327.344 temperature=18.597 | | Etotal =676.937 grad(E)=1.260 E(BOND)=159.904 E(ANGL)=124.077 | | E(DIHE)=7.722 E(IMPR)=9.605 E(VDW )=76.910 E(ELEC)=262.924 | | E(HARM)=290.234 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73343 -13.11932 -5.36810 velocity [A/ps] : -0.04311 0.01442 -0.00720 ang. mom. [amu A/ps] :-116505.77237 1269.50695 138957.00959 kin. ener. [Kcal/mol] : 0.74747 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73343 -13.11932 -5.36810 velocity [A/ps] : -0.03539 -0.00007 0.00247 ang. mom. [amu A/ps] : 8978.63743-402592.58423-273123.33667 kin. ener. [Kcal/mol] : 0.44417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73343 -13.11932 -5.36810 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9798.855 E(kin)=8843.778 temperature=502.443 | | Etotal =-18642.634 grad(E)=29.405 E(BOND)=2538.457 E(ANGL)=1725.705 | | E(DIHE)=651.742 E(IMPR)=116.642 E(VDW )=2012.322 E(ELEC)=-25756.085 | | E(HARM)=0.000 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=51.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5691.917 E(kin)=8597.636 temperature=488.459 | | Etotal =-14289.553 grad(E)=35.746 E(BOND)=3375.447 E(ANGL)=2249.960 | | E(DIHE)=666.440 E(IMPR)=128.741 E(VDW )=1705.703 E(ELEC)=-24563.007 | | E(HARM)=2083.502 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=48.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7483.258 E(kin)=8123.333 temperature=461.512 | | Etotal =-15606.591 grad(E)=33.758 E(BOND)=3080.923 E(ANGL)=2079.039 | | E(DIHE)=656.305 E(IMPR)=116.367 E(VDW )=1903.783 E(ELEC)=-25172.762 | | E(HARM)=1666.878 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=47.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1393.680 E(kin)=328.555 temperature=18.666 | | Etotal =1257.077 grad(E)=1.524 E(BOND)=201.124 E(ANGL)=152.246 | | E(DIHE)=4.990 E(IMPR)=8.929 E(VDW )=152.785 E(ELEC)=418.428 | | E(HARM)=702.702 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=7.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6076.789 E(kin)=8872.404 temperature=504.070 | | Etotal =-14949.193 grad(E)=35.445 E(BOND)=3355.199 E(ANGL)=2298.398 | | E(DIHE)=672.355 E(IMPR)=131.418 E(VDW )=1976.891 E(ELEC)=-25237.864 | | E(HARM)=1788.908 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=48.782 | | 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)=-5765.297 E(kin)=8872.031 temperature=504.048 | | Etotal =-14637.328 grad(E)=35.448 E(BOND)=3345.274 E(ANGL)=2254.286 | | E(DIHE)=670.516 E(IMPR)=123.929 E(VDW )=1857.214 E(ELEC)=-24861.767 | | E(HARM)=1899.289 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=56.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.957 E(kin)=125.786 temperature=7.146 | | Etotal =243.563 grad(E)=0.527 E(BOND)=122.496 E(ANGL)=59.232 | | E(DIHE)=3.570 E(IMPR)=4.080 E(VDW )=68.108 E(ELEC)=174.443 | | E(HARM)=86.604 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6624.278 E(kin)=8497.682 temperature=482.780 | | Etotal =-15121.960 grad(E)=34.603 E(BOND)=3213.098 E(ANGL)=2166.663 | | E(DIHE)=663.411 E(IMPR)=120.148 E(VDW )=1880.498 E(ELEC)=-25017.265 | | E(HARM)=1783.084 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=51.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1313.202 E(kin)=449.469 temperature=25.536 | | Etotal =1026.962 grad(E)=1.420 E(BOND)=212.599 E(ANGL)=144.988 | | E(DIHE)=8.325 E(IMPR)=7.905 E(VDW )=120.553 E(ELEC)=356.280 | | E(HARM)=513.954 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5959.175 E(kin)=8710.518 temperature=494.872 | | Etotal =-14669.693 grad(E)=35.770 E(BOND)=3398.265 E(ANGL)=2250.157 | | E(DIHE)=675.789 E(IMPR)=125.356 E(VDW )=1989.091 E(ELEC)=-25050.744 | | E(HARM)=1874.355 E(CDIH)=21.548 E(NCS )=0.000 E(NOE )=46.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6078.566 E(kin)=8777.146 temperature=498.658 | | Etotal =-14855.711 grad(E)=35.145 E(BOND)=3293.698 E(ANGL)=2233.284 | | E(DIHE)=672.646 E(IMPR)=121.645 E(VDW )=1971.400 E(ELEC)=-25049.785 | | E(HARM)=1832.732 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=48.749 | | 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)=77.040 E(kin)=105.208 temperature=5.977 | | Etotal =135.222 grad(E)=0.530 E(BOND)=101.374 E(ANGL)=60.827 | | E(DIHE)=4.234 E(IMPR)=4.857 E(VDW )=25.913 E(ELEC)=90.166 | | E(HARM)=39.688 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6442.374 E(kin)=8590.836 temperature=488.073 | | Etotal =-15033.210 grad(E)=34.784 E(BOND)=3239.965 E(ANGL)=2188.870 | | E(DIHE)=666.489 E(IMPR)=120.647 E(VDW )=1910.799 E(ELEC)=-25028.105 | | E(HARM)=1799.633 E(CDIH)=17.595 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1103.550 E(kin)=394.622 temperature=22.420 | | Etotal =851.439 grad(E)=1.226 E(BOND)=187.087 E(ANGL)=127.412 | | E(DIHE)=8.434 E(IMPR)=7.072 E(VDW )=108.392 E(ELEC)=295.920 | | E(HARM)=420.918 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6142.502 E(kin)=9107.390 temperature=517.420 | | Etotal =-15249.892 grad(E)=33.902 E(BOND)=3056.270 E(ANGL)=2126.544 | | E(DIHE)=679.574 E(IMPR)=131.188 E(VDW )=1947.669 E(ELEC)=-24999.585 | | E(HARM)=1732.033 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=56.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6028.299 E(kin)=8837.976 temperature=502.114 | | Etotal =-14866.276 grad(E)=35.123 E(BOND)=3292.215 E(ANGL)=2239.295 | | E(DIHE)=679.165 E(IMPR)=124.710 E(VDW )=1972.306 E(ELEC)=-25087.155 | | E(HARM)=1846.128 E(CDIH)=19.275 E(NCS )=0.000 E(NOE )=47.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.229 E(kin)=96.432 temperature=5.479 | | Etotal =122.504 grad(E)=0.571 E(BOND)=114.383 E(ANGL)=68.578 | | E(DIHE)=3.928 E(IMPR)=5.410 E(VDW )=16.347 E(ELEC)=75.938 | | E(HARM)=46.157 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=3.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6338.855 E(kin)=8652.621 temperature=491.583 | | Etotal =-14991.477 grad(E)=34.869 E(BOND)=3253.027 E(ANGL)=2201.476 | | E(DIHE)=669.658 E(IMPR)=121.663 E(VDW )=1926.176 E(ELEC)=-25042.867 | | E(HARM)=1811.257 E(CDIH)=18.015 E(NCS )=0.000 E(NOE )=50.118 | | 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)=972.906 E(kin)=361.348 temperature=20.529 | | Etotal =743.430 grad(E)=1.109 E(BOND)=173.303 E(ANGL)=117.592 | | E(DIHE)=9.345 E(IMPR)=6.923 E(VDW )=97.917 E(ELEC)=260.330 | | E(HARM)=365.810 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=6.542 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.00100 -0.05093 0.01197 ang. mom. [amu A/ps] : 131700.29086-167907.23964 -97600.46782 kin. ener. [Kcal/mol] : 0.96623 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.02683 0.04559 0.01240 ang. mom. [amu A/ps] : 182005.03100-111958.41320-521858.69166 kin. ener. [Kcal/mol] : 1.04169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 816727 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)=-6737.557 E(kin)=8885.220 temperature=504.798 | | Etotal =-15622.777 grad(E)=33.445 E(BOND)=3056.270 E(ANGL)=2126.544 | | E(DIHE)=2038.722 E(IMPR)=131.188 E(VDW )=1947.669 E(ELEC)=-24999.585 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=56.999 | | 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 816556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5485.773 E(kin)=8667.832 temperature=492.447 | | Etotal =-14153.605 grad(E)=34.570 E(BOND)=3081.404 E(ANGL)=2436.850 | | E(DIHE)=1872.093 E(IMPR)=153.538 E(VDW )=1591.239 E(ELEC)=-23380.401 | | E(HARM)=0.000 E(CDIH)=21.726 E(NCS )=0.000 E(NOE )=69.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6165.890 E(kin)=8640.912 temperature=490.918 | | Etotal =-14806.802 grad(E)=34.120 E(BOND)=3182.394 E(ANGL)=2363.115 | | E(DIHE)=1904.594 E(IMPR)=141.560 E(VDW )=1944.529 E(ELEC)=-24432.105 | | E(HARM)=0.000 E(CDIH)=22.996 E(NCS )=0.000 E(NOE )=66.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=398.852 E(kin)=101.041 temperature=5.740 | | Etotal =426.847 grad(E)=0.446 E(BOND)=105.367 E(ANGL)=83.773 | | E(DIHE)=46.269 E(IMPR)=7.033 E(VDW )=196.261 E(ELEC)=516.507 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=6.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4633.275 E(kin)=8708.077 temperature=494.734 | | Etotal =-13341.351 grad(E)=36.017 E(BOND)=3236.933 E(ANGL)=2748.471 | | E(DIHE)=1890.554 E(IMPR)=183.826 E(VDW )=818.696 E(ELEC)=-22301.640 | | E(HARM)=0.000 E(CDIH)=21.351 E(NCS )=0.000 E(NOE )=60.456 | | 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)=-5005.930 E(kin)=8701.590 temperature=494.365 | | Etotal =-13707.520 grad(E)=35.118 E(BOND)=3252.194 E(ANGL)=2584.712 | | E(DIHE)=1866.644 E(IMPR)=162.413 E(VDW )=1119.576 E(ELEC)=-22774.448 | | E(HARM)=0.000 E(CDIH)=21.059 E(NCS )=0.000 E(NOE )=60.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.753 E(kin)=78.533 temperature=4.462 | | Etotal =252.370 grad(E)=0.479 E(BOND)=106.454 E(ANGL)=79.692 | | E(DIHE)=21.831 E(IMPR)=7.751 E(VDW )=209.425 E(ELEC)=335.697 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5585.910 E(kin)=8671.251 temperature=492.642 | | Etotal =-14257.161 grad(E)=34.619 E(BOND)=3217.294 E(ANGL)=2473.913 | | E(DIHE)=1885.619 E(IMPR)=151.987 E(VDW )=1532.053 E(ELEC)=-23603.276 | | E(HARM)=0.000 E(CDIH)=22.027 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 100 steps ----------------------- | E(kin)+E(total)=670.177 E(kin)=95.440 temperature=5.422 | | Etotal =651.958 grad(E)=0.681 E(BOND)=111.514 E(ANGL)=137.698 | | E(DIHE)=40.850 E(IMPR)=12.786 E(VDW )=459.702 E(ELEC)=936.319 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=6.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4301.618 E(kin)=8710.802 temperature=494.889 | | Etotal =-13012.420 grad(E)=36.195 E(BOND)=3221.831 E(ANGL)=2799.335 | | E(DIHE)=1879.913 E(IMPR)=176.291 E(VDW )=624.624 E(ELEC)=-21803.283 | | E(HARM)=0.000 E(CDIH)=28.526 E(NCS )=0.000 E(NOE )=60.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4459.445 E(kin)=8760.411 temperature=497.707 | | Etotal =-13219.856 grad(E)=35.587 E(BOND)=3301.156 E(ANGL)=2650.433 | | E(DIHE)=1889.222 E(IMPR)=181.672 E(VDW )=741.201 E(ELEC)=-22071.781 | | E(HARM)=0.000 E(CDIH)=22.457 E(NCS )=0.000 E(NOE )=65.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.812 E(kin)=89.185 temperature=5.067 | | Etotal =112.718 grad(E)=0.406 E(BOND)=105.789 E(ANGL)=62.807 | | E(DIHE)=6.126 E(IMPR)=7.990 E(VDW )=76.838 E(ELEC)=170.982 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=7.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5210.422 E(kin)=8700.971 temperature=494.330 | | Etotal =-13911.393 grad(E)=34.942 E(BOND)=3245.248 E(ANGL)=2532.753 | | E(DIHE)=1886.820 E(IMPR)=161.882 E(VDW )=1268.436 E(ELEC)=-23092.778 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=64.076 | | 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)=763.823 E(kin)=102.423 temperature=5.819 | | Etotal =725.750 grad(E)=0.756 E(BOND)=116.548 E(ANGL)=144.498 | | E(DIHE)=33.584 E(IMPR)=18.058 E(VDW )=530.886 E(ELEC)=1056.137 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4128.227 E(kin)=8744.369 temperature=496.796 | | Etotal =-12872.597 grad(E)=36.146 E(BOND)=3268.189 E(ANGL)=2709.589 | | E(DIHE)=1915.732 E(IMPR)=181.386 E(VDW )=571.069 E(ELEC)=-21600.433 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=66.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4165.486 E(kin)=8782.888 temperature=498.984 | | Etotal =-12948.374 grad(E)=35.817 E(BOND)=3333.250 E(ANGL)=2683.900 | | E(DIHE)=1894.958 E(IMPR)=179.313 E(VDW )=614.122 E(ELEC)=-21740.790 | | E(HARM)=0.000 E(CDIH)=20.587 E(NCS )=0.000 E(NOE )=66.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.984 E(kin)=104.083 temperature=5.913 | | Etotal =112.328 grad(E)=0.634 E(BOND)=111.260 E(ANGL)=67.761 | | E(DIHE)=12.789 E(IMPR)=7.800 E(VDW )=41.550 E(ELEC)=85.864 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=7.312 | | 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)=-4949.188 E(kin)=8721.451 temperature=495.493 | | Etotal =-13670.638 grad(E)=35.160 E(BOND)=3267.248 E(ANGL)=2570.540 | | E(DIHE)=1888.854 E(IMPR)=166.240 E(VDW )=1104.857 E(ELEC)=-22754.781 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=64.629 | | 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)=802.015 E(kin)=108.786 temperature=6.180 | | Etotal =756.358 grad(E)=0.820 E(BOND)=121.385 E(ANGL)=145.228 | | E(DIHE)=29.987 E(IMPR)=17.798 E(VDW )=540.449 E(ELEC)=1086.802 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=7.081 | | 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 783234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4127.256 E(kin)=8854.145 temperature=503.032 | | Etotal =-12981.401 grad(E)=35.195 E(BOND)=3260.656 E(ANGL)=2608.445 | | E(DIHE)=1888.306 E(IMPR)=177.591 E(VDW )=618.791 E(ELEC)=-21640.486 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=85.693 | | 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)=-4092.083 E(kin)=8800.082 temperature=499.961 | | Etotal =-12892.165 grad(E)=35.907 E(BOND)=3340.152 E(ANGL)=2690.744 | | E(DIHE)=1909.732 E(IMPR)=185.110 E(VDW )=594.746 E(ELEC)=-21704.194 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=72.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.237 E(kin)=92.970 temperature=5.282 | | Etotal =94.578 grad(E)=0.591 E(BOND)=102.080 E(ANGL)=78.929 | | E(DIHE)=14.146 E(IMPR)=3.615 E(VDW )=40.102 E(ELEC)=87.963 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4777.767 E(kin)=8737.177 temperature=496.387 | | Etotal =-13514.944 grad(E)=35.310 E(BOND)=3281.829 E(ANGL)=2594.581 | | E(DIHE)=1893.030 E(IMPR)=170.014 E(VDW )=1002.835 E(ELEC)=-22544.663 | | E(HARM)=0.000 E(CDIH)=21.299 E(NCS )=0.000 E(NOE )=66.132 | | 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 250 steps ----------------------- | E(kin)+E(total)=795.099 E(kin)=110.388 temperature=6.271 | | Etotal =745.932 grad(E)=0.835 E(BOND)=121.334 E(ANGL)=142.936 | | E(DIHE)=28.795 E(IMPR)=17.692 E(VDW )=524.999 E(ELEC)=1059.743 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4064.739 E(kin)=8755.778 temperature=497.444 | | Etotal =-12820.518 grad(E)=35.692 E(BOND)=3388.099 E(ANGL)=2620.844 | | E(DIHE)=1873.125 E(IMPR)=179.750 E(VDW )=644.624 E(ELEC)=-21636.278 | | E(HARM)=0.000 E(CDIH)=25.676 E(NCS )=0.000 E(NOE )=83.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4058.582 E(kin)=8792.583 temperature=499.535 | | Etotal =-12851.165 grad(E)=35.888 E(BOND)=3335.566 E(ANGL)=2682.148 | | E(DIHE)=1873.102 E(IMPR)=172.580 E(VDW )=636.738 E(ELEC)=-21643.640 | | E(HARM)=0.000 E(CDIH)=22.639 E(NCS )=0.000 E(NOE )=69.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.878 E(kin)=96.055 temperature=5.457 | | Etotal =97.250 grad(E)=0.596 E(BOND)=94.348 E(ANGL)=57.343 | | E(DIHE)=10.782 E(IMPR)=6.024 E(VDW )=11.867 E(ELEC)=69.331 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=6.070 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4657.903 E(kin)=8746.411 temperature=496.912 | | Etotal =-13404.314 grad(E)=35.406 E(BOND)=3290.785 E(ANGL)=2609.175 | | E(DIHE)=1889.709 E(IMPR)=170.442 E(VDW )=941.819 E(ELEC)=-22394.493 | | E(HARM)=0.000 E(CDIH)=21.522 E(NCS )=0.000 E(NOE )=66.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=773.819 E(kin)=110.085 temperature=6.254 | | Etotal =725.569 grad(E)=0.829 E(BOND)=118.966 E(ANGL)=136.523 | | E(DIHE)=27.667 E(IMPR)=16.364 E(VDW )=498.322 E(ELEC)=1024.420 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4063.563 E(kin)=8863.362 temperature=503.556 | | Etotal =-12926.925 grad(E)=35.592 E(BOND)=3193.481 E(ANGL)=2676.505 | | E(DIHE)=1856.292 E(IMPR)=179.463 E(VDW )=553.162 E(ELEC)=-21454.368 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=52.307 | | 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)=-4022.608 E(kin)=8802.844 temperature=500.118 | | Etotal =-12825.453 grad(E)=35.897 E(BOND)=3318.399 E(ANGL)=2701.070 | | E(DIHE)=1870.532 E(IMPR)=176.918 E(VDW )=666.258 E(ELEC)=-21646.934 | | E(HARM)=0.000 E(CDIH)=21.981 E(NCS )=0.000 E(NOE )=66.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.529 E(kin)=73.014 temperature=4.148 | | Etotal =84.935 grad(E)=0.246 E(BOND)=99.248 E(ANGL)=52.917 | | E(DIHE)=11.296 E(IMPR)=4.367 E(VDW )=54.959 E(ELEC)=99.204 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=10.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4567.146 E(kin)=8754.473 temperature=497.370 | | Etotal =-13321.619 grad(E)=35.476 E(BOND)=3294.730 E(ANGL)=2622.303 | | E(DIHE)=1886.969 E(IMPR)=171.367 E(VDW )=902.453 E(ELEC)=-22287.699 | | E(HARM)=0.000 E(CDIH)=21.588 E(NCS )=0.000 E(NOE )=66.670 | | 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 350 steps ----------------------- | E(kin)+E(total)=750.388 E(kin)=107.420 temperature=6.103 | | Etotal =702.356 grad(E)=0.792 E(BOND)=116.755 E(ANGL)=131.947 | | E(DIHE)=26.821 E(IMPR)=15.408 E(VDW )=471.783 E(ELEC)=984.557 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=8.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3919.434 E(kin)=8824.935 temperature=501.373 | | Etotal =-12744.369 grad(E)=36.084 E(BOND)=3371.574 E(ANGL)=2661.157 | | E(DIHE)=1864.976 E(IMPR)=170.621 E(VDW )=589.709 E(ELEC)=-21488.006 | | E(HARM)=0.000 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=62.988 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3954.988 E(kin)=8784.011 temperature=499.048 | | Etotal =-12738.999 grad(E)=35.980 E(BOND)=3328.611 E(ANGL)=2682.713 | | E(DIHE)=1864.069 E(IMPR)=179.852 E(VDW )=586.104 E(ELEC)=-21474.211 | | E(HARM)=0.000 E(CDIH)=24.704 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 50 steps ----------------------- | E(kin)+E(total)=64.647 E(kin)=49.336 temperature=2.803 | | Etotal =68.075 grad(E)=0.194 E(BOND)=90.320 E(ANGL)=43.906 | | E(DIHE)=15.556 E(IMPR)=9.028 E(VDW )=36.480 E(ELEC)=81.100 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=5.818 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4490.626 E(kin)=8758.165 temperature=497.579 | | Etotal =-13248.792 grad(E)=35.539 E(BOND)=3298.965 E(ANGL)=2629.854 | | E(DIHE)=1884.106 E(IMPR)=172.427 E(VDW )=862.909 E(ELEC)=-22186.013 | | E(HARM)=0.000 E(CDIH)=21.978 E(NCS )=0.000 E(NOE )=66.981 | | 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 400 steps ----------------------- | E(kin)+E(total)=730.894 E(kin)=102.451 temperature=5.821 | | Etotal =685.089 grad(E)=0.762 E(BOND)=114.337 E(ANGL)=125.991 | | E(DIHE)=26.778 E(IMPR)=15.026 E(VDW )=453.728 E(ELEC)=959.888 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=7.836 | | 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 761503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3911.882 E(kin)=8860.920 temperature=503.417 | | Etotal =-12772.802 grad(E)=35.584 E(BOND)=3413.440 E(ANGL)=2574.844 | | E(DIHE)=1888.874 E(IMPR)=167.716 E(VDW )=600.611 E(ELEC)=-21517.152 | | E(HARM)=0.000 E(CDIH)=23.326 E(NCS )=0.000 E(NOE )=75.540 | | 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)=-3959.858 E(kin)=8798.933 temperature=499.895 | | Etotal =-12758.790 grad(E)=36.001 E(BOND)=3329.188 E(ANGL)=2680.051 | | E(DIHE)=1882.455 E(IMPR)=174.566 E(VDW )=624.577 E(ELEC)=-21544.439 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=73.176 | | 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)=29.996 E(kin)=48.716 temperature=2.768 | | Etotal =55.469 grad(E)=0.213 E(BOND)=87.383 E(ANGL)=47.620 | | E(DIHE)=10.691 E(IMPR)=6.526 E(VDW )=26.080 E(ELEC)=90.450 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=4.920 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4431.652 E(kin)=8762.695 temperature=497.837 | | Etotal =-13194.347 grad(E)=35.591 E(BOND)=3302.323 E(ANGL)=2635.432 | | E(DIHE)=1883.923 E(IMPR)=172.665 E(VDW )=836.428 E(ELEC)=-22114.727 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=67.669 | | 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 450 steps ----------------------- | E(kin)+E(total)=709.066 E(kin)=98.782 temperature=5.612 | | Etotal =664.269 grad(E)=0.737 E(BOND)=112.067 E(ANGL)=120.876 | | E(DIHE)=25.502 E(IMPR)=14.348 E(VDW )=434.374 E(ELEC)=927.670 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3938.269 E(kin)=8698.753 temperature=494.204 | | Etotal =-12637.021 grad(E)=36.255 E(BOND)=3524.913 E(ANGL)=2699.778 | | E(DIHE)=1864.311 E(IMPR)=183.032 E(VDW )=589.164 E(ELEC)=-21586.980 | | E(HARM)=0.000 E(CDIH)=23.041 E(NCS )=0.000 E(NOE )=65.720 | | 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)=-3880.801 E(kin)=8802.364 temperature=500.090 | | Etotal =-12683.164 grad(E)=36.084 E(BOND)=3328.321 E(ANGL)=2650.605 | | E(DIHE)=1874.683 E(IMPR)=180.879 E(VDW )=604.656 E(ELEC)=-21411.891 | | E(HARM)=0.000 E(CDIH)=24.316 E(NCS )=0.000 E(NOE )=65.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.752 E(kin)=55.407 temperature=3.148 | | Etotal =60.346 grad(E)=0.148 E(BOND)=94.596 E(ANGL)=49.843 | | E(DIHE)=9.875 E(IMPR)=6.889 E(VDW )=30.079 E(ELEC)=84.813 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4376.567 E(kin)=8766.662 temperature=498.062 | | Etotal =-13143.229 grad(E)=35.640 E(BOND)=3304.923 E(ANGL)=2636.949 | | E(DIHE)=1882.999 E(IMPR)=173.486 E(VDW )=813.251 E(ELEC)=-22044.443 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=67.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=692.763 E(kin)=96.077 temperature=5.458 | | Etotal =648.852 grad(E)=0.716 E(BOND)=110.719 E(ANGL)=115.840 | | E(DIHE)=24.551 E(IMPR)=14.004 E(VDW )=418.016 E(ELEC)=905.369 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=7.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3863.371 E(kin)=8764.415 temperature=497.934 | | Etotal =-12627.785 grad(E)=35.966 E(BOND)=3523.481 E(ANGL)=2697.778 | | E(DIHE)=1862.709 E(IMPR)=186.398 E(VDW )=730.011 E(ELEC)=-21712.501 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=64.307 | | 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)=-3891.557 E(kin)=8792.092 temperature=499.507 | | Etotal =-12683.649 grad(E)=35.967 E(BOND)=3344.747 E(ANGL)=2683.036 | | E(DIHE)=1874.769 E(IMPR)=174.496 E(VDW )=655.810 E(ELEC)=-21503.007 | | E(HARM)=0.000 E(CDIH)=23.054 E(NCS )=0.000 E(NOE )=63.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.696 E(kin)=50.882 temperature=2.891 | | Etotal =54.863 grad(E)=0.165 E(BOND)=89.576 E(ANGL)=41.136 | | E(DIHE)=8.416 E(IMPR)=6.271 E(VDW )=38.341 E(ELEC)=80.031 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=5.021 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4332.475 E(kin)=8768.974 temperature=498.193 | | Etotal =-13101.449 grad(E)=35.670 E(BOND)=3308.543 E(ANGL)=2641.139 | | E(DIHE)=1882.251 E(IMPR)=173.578 E(VDW )=798.938 E(ELEC)=-21995.222 | | E(HARM)=0.000 E(CDIH)=22.257 E(NCS )=0.000 E(NOE )=67.067 | | 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 550 steps ----------------------- | E(kin)+E(total)=675.142 E(kin)=93.168 temperature=5.293 | | Etotal =632.823 grad(E)=0.691 E(BOND)=109.567 E(ANGL)=111.930 | | E(DIHE)=23.664 E(IMPR)=13.488 E(VDW )=401.291 E(ELEC)=877.488 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=7.500 | | 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 753183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3921.128 E(kin)=8740.304 temperature=496.565 | | Etotal =-12661.432 grad(E)=36.059 E(BOND)=3442.984 E(ANGL)=2659.225 | | E(DIHE)=1848.927 E(IMPR)=181.859 E(VDW )=614.192 E(ELEC)=-21511.437 | | E(HARM)=0.000 E(CDIH)=29.274 E(NCS )=0.000 E(NOE )=73.544 | | 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)=-3873.841 E(kin)=8808.161 temperature=500.420 | | Etotal =-12682.003 grad(E)=35.968 E(BOND)=3335.773 E(ANGL)=2685.416 | | E(DIHE)=1855.479 E(IMPR)=181.419 E(VDW )=631.978 E(ELEC)=-21461.108 | | E(HARM)=0.000 E(CDIH)=22.470 E(NCS )=0.000 E(NOE )=66.571 | | 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)=22.783 E(kin)=49.767 temperature=2.827 | | Etotal =51.457 grad(E)=0.186 E(BOND)=79.773 E(ANGL)=61.601 | | E(DIHE)=7.491 E(IMPR)=7.072 E(VDW )=36.496 E(ELEC)=77.698 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4294.256 E(kin)=8772.239 temperature=498.379 | | Etotal =-13066.495 grad(E)=35.695 E(BOND)=3310.812 E(ANGL)=2644.829 | | E(DIHE)=1880.020 E(IMPR)=174.232 E(VDW )=785.025 E(ELEC)=-21950.712 | | E(HARM)=0.000 E(CDIH)=22.275 E(NCS )=0.000 E(NOE )=67.025 | | 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 600 steps ----------------------- | E(kin)+E(total)=658.744 E(kin)=90.998 temperature=5.170 | | Etotal =617.052 grad(E)=0.669 E(BOND)=107.663 E(ANGL)=109.318 | | E(DIHE)=23.932 E(IMPR)=13.253 E(VDW )=387.112 E(ELEC)=853.296 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3828.312 E(kin)=8874.279 temperature=504.176 | | Etotal =-12702.591 grad(E)=35.582 E(BOND)=3328.233 E(ANGL)=2650.355 | | E(DIHE)=1863.932 E(IMPR)=171.845 E(VDW )=610.482 E(ELEC)=-21404.018 | | E(HARM)=0.000 E(CDIH)=13.837 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3884.649 E(kin)=8790.651 temperature=499.425 | | Etotal =-12675.299 grad(E)=35.951 E(BOND)=3330.853 E(ANGL)=2683.523 | | E(DIHE)=1862.908 E(IMPR)=176.549 E(VDW )=649.751 E(ELEC)=-21473.563 | | E(HARM)=0.000 E(CDIH)=22.674 E(NCS )=0.000 E(NOE )=72.006 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.376 E(kin)=48.423 temperature=2.751 | | Etotal =66.816 grad(E)=0.299 E(BOND)=90.912 E(ANGL)=46.360 | | E(DIHE)=13.504 E(IMPR)=7.070 E(VDW )=23.700 E(ELEC)=79.974 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4262.747 E(kin)=8773.656 temperature=498.459 | | Etotal =-13036.403 grad(E)=35.714 E(BOND)=3312.354 E(ANGL)=2647.805 | | E(DIHE)=1878.704 E(IMPR)=174.410 E(VDW )=774.619 E(ELEC)=-21914.009 | | E(HARM)=0.000 E(CDIH)=22.306 E(NCS )=0.000 E(NOE )=67.409 | | 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 650 steps ----------------------- | E(kin)+E(total)=642.356 E(kin)=88.590 temperature=5.033 | | Etotal =602.224 grad(E)=0.651 E(BOND)=106.602 E(ANGL)=106.314 | | E(DIHE)=23.739 E(IMPR)=12.898 E(VDW )=373.725 E(ELEC)=829.918 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3812.907 E(kin)=8825.629 temperature=501.412 | | Etotal =-12638.537 grad(E)=36.200 E(BOND)=3306.308 E(ANGL)=2682.123 | | E(DIHE)=1861.191 E(IMPR)=184.317 E(VDW )=511.647 E(ELEC)=-21251.749 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=44.728 | | 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)=-3831.335 E(kin)=8800.552 temperature=499.987 | | Etotal =-12631.887 grad(E)=36.010 E(BOND)=3331.487 E(ANGL)=2677.444 | | E(DIHE)=1856.380 E(IMPR)=172.825 E(VDW )=576.077 E(ELEC)=-21326.340 | | E(HARM)=0.000 E(CDIH)=19.505 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)=17.826 E(kin)=55.457 temperature=3.151 | | Etotal =54.820 grad(E)=0.246 E(BOND)=84.976 E(ANGL)=47.544 | | E(DIHE)=11.130 E(IMPR)=5.979 E(VDW )=34.646 E(ELEC)=76.807 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=10.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4231.932 E(kin)=8775.577 temperature=498.569 | | Etotal =-13007.509 grad(E)=35.735 E(BOND)=3313.721 E(ANGL)=2649.922 | | E(DIHE)=1877.109 E(IMPR)=174.297 E(VDW )=760.438 E(ELEC)=-21872.032 | | E(HARM)=0.000 E(CDIH)=22.105 E(NCS )=0.000 E(NOE )=66.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=628.900 E(kin)=86.921 temperature=4.938 | | Etotal =589.777 grad(E)=0.636 E(BOND)=105.320 E(ANGL)=103.514 | | E(DIHE)=23.773 E(IMPR)=12.538 E(VDW )=363.860 E(ELEC)=814.183 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3760.653 E(kin)=8813.094 temperature=500.700 | | Etotal =-12573.747 grad(E)=36.146 E(BOND)=3387.183 E(ANGL)=2695.072 | | E(DIHE)=1852.608 E(IMPR)=194.604 E(VDW )=585.726 E(ELEC)=-21376.877 | | E(HARM)=0.000 E(CDIH)=17.613 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)=-3786.931 E(kin)=8794.193 temperature=499.626 | | Etotal =-12581.124 grad(E)=35.996 E(BOND)=3316.105 E(ANGL)=2696.776 | | E(DIHE)=1857.546 E(IMPR)=185.381 E(VDW )=543.200 E(ELEC)=-21270.022 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=68.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.673 E(kin)=46.195 temperature=2.624 | | Etotal =50.104 grad(E)=0.242 E(BOND)=78.634 E(ANGL)=42.394 | | E(DIHE)=5.746 E(IMPR)=5.824 E(VDW )=29.851 E(ELEC)=84.070 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=8.348 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4202.266 E(kin)=8776.818 temperature=498.639 | | Etotal =-12979.083 grad(E)=35.753 E(BOND)=3313.880 E(ANGL)=2653.046 | | E(DIHE)=1875.805 E(IMPR)=175.036 E(VDW )=745.955 E(ELEC)=-21831.898 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=67.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=617.671 E(kin)=84.943 temperature=4.826 | | Etotal =579.765 grad(E)=0.621 E(BOND)=103.757 E(ANGL)=101.278 | | E(DIHE)=23.527 E(IMPR)=12.515 E(VDW )=355.758 E(ELEC)=801.076 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=7.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3632.763 E(kin)=8730.518 temperature=496.009 | | Etotal =-12363.281 grad(E)=35.948 E(BOND)=3378.052 E(ANGL)=2774.035 | | E(DIHE)=1857.614 E(IMPR)=198.352 E(VDW )=667.072 E(ELEC)=-21335.049 | | E(HARM)=0.000 E(CDIH)=25.562 E(NCS )=0.000 E(NOE )=71.082 | | 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)=-3699.555 E(kin)=8782.243 temperature=498.947 | | Etotal =-12481.798 grad(E)=36.056 E(BOND)=3332.496 E(ANGL)=2751.467 | | E(DIHE)=1853.318 E(IMPR)=186.062 E(VDW )=689.204 E(ELEC)=-21386.715 | | E(HARM)=0.000 E(CDIH)=21.693 E(NCS )=0.000 E(NOE )=70.678 | | 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)=48.372 E(kin)=71.905 temperature=4.085 | | Etotal =83.325 grad(E)=0.329 E(BOND)=81.849 E(ANGL)=55.366 | | E(DIHE)=14.024 E(IMPR)=7.112 E(VDW )=50.391 E(ELEC)=68.942 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=10.193 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4170.846 E(kin)=8777.157 temperature=498.658 | | Etotal =-12948.003 grad(E)=35.772 E(BOND)=3315.043 E(ANGL)=2659.197 | | E(DIHE)=1874.399 E(IMPR)=175.725 E(VDW )=742.408 E(ELEC)=-21804.074 | | E(HARM)=0.000 E(CDIH)=22.056 E(NCS )=0.000 E(NOE )=67.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=610.431 E(kin)=84.198 temperature=4.784 | | Etotal =574.494 grad(E)=0.611 E(BOND)=102.624 E(ANGL)=101.859 | | E(DIHE)=23.682 E(IMPR)=12.535 E(VDW )=344.965 E(ELEC)=783.278 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=8.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3673.513 E(kin)=8761.324 temperature=497.759 | | Etotal =-12434.837 grad(E)=35.750 E(BOND)=3409.499 E(ANGL)=2678.853 | | E(DIHE)=1845.890 E(IMPR)=182.603 E(VDW )=628.235 E(ELEC)=-21248.858 | | E(HARM)=0.000 E(CDIH)=21.228 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3623.799 E(kin)=8806.217 temperature=500.309 | | Etotal =-12430.016 grad(E)=36.059 E(BOND)=3320.764 E(ANGL)=2705.192 | | E(DIHE)=1868.696 E(IMPR)=189.007 E(VDW )=622.900 E(ELEC)=-21222.878 | | E(HARM)=0.000 E(CDIH)=19.494 E(NCS )=0.000 E(NOE )=66.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.991 E(kin)=58.549 temperature=3.326 | | Etotal =67.034 grad(E)=0.296 E(BOND)=76.638 E(ANGL)=50.786 | | E(DIHE)=13.597 E(IMPR)=4.866 E(VDW )=17.083 E(ELEC)=65.503 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=11.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4138.667 E(kin)=8778.866 temperature=498.755 | | Etotal =-12917.533 grad(E)=35.789 E(BOND)=3315.380 E(ANGL)=2661.903 | | E(DIHE)=1874.064 E(IMPR)=176.506 E(VDW )=735.378 E(ELEC)=-21769.886 | | E(HARM)=0.000 E(CDIH)=21.906 E(NCS )=0.000 E(NOE )=67.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=606.095 E(kin)=83.191 temperature=4.726 | | Etotal =570.743 grad(E)=0.601 E(BOND)=101.289 E(ANGL)=100.169 | | E(DIHE)=23.249 E(IMPR)=12.611 E(VDW )=335.870 E(ELEC)=772.262 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=8.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3764.970 E(kin)=8808.207 temperature=500.422 | | Etotal =-12573.177 grad(E)=35.796 E(BOND)=3298.272 E(ANGL)=2730.090 | | E(DIHE)=1848.016 E(IMPR)=199.149 E(VDW )=602.315 E(ELEC)=-21340.055 | | E(HARM)=0.000 E(CDIH)=24.052 E(NCS )=0.000 E(NOE )=64.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.844 E(kin)=8813.594 temperature=500.728 | | Etotal =-12501.437 grad(E)=35.991 E(BOND)=3311.671 E(ANGL)=2708.185 | | E(DIHE)=1865.071 E(IMPR)=191.100 E(VDW )=585.709 E(ELEC)=-21237.714 | | E(HARM)=0.000 E(CDIH)=19.505 E(NCS )=0.000 E(NOE )=55.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.304 E(kin)=54.414 temperature=3.091 | | Etotal =70.802 grad(E)=0.252 E(BOND)=70.310 E(ANGL)=41.198 | | E(DIHE)=11.975 E(IMPR)=4.162 E(VDW )=21.164 E(ELEC)=78.335 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=8.007 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4113.621 E(kin)=8780.796 temperature=498.865 | | Etotal =-12894.417 grad(E)=35.800 E(BOND)=3315.174 E(ANGL)=2664.474 | | E(DIHE)=1873.564 E(IMPR)=177.317 E(VDW )=727.063 E(ELEC)=-21740.321 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=66.540 | | 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 900 steps ----------------------- | E(kin)+E(total)=598.093 E(kin)=82.243 temperature=4.673 | | Etotal =563.039 grad(E)=0.589 E(BOND)=99.824 E(ANGL)=98.403 | | E(DIHE)=22.863 E(IMPR)=12.741 E(VDW )=328.241 E(ELEC)=760.563 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3740.977 E(kin)=8748.800 temperature=497.047 | | Etotal =-12489.777 grad(E)=36.383 E(BOND)=3273.282 E(ANGL)=2730.523 | | E(DIHE)=1848.031 E(IMPR)=163.822 E(VDW )=584.107 E(ELEC)=-21172.375 | | E(HARM)=0.000 E(CDIH)=19.025 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.989 E(kin)=8798.782 temperature=499.887 | | Etotal =-12510.771 grad(E)=35.956 E(BOND)=3329.188 E(ANGL)=2678.630 | | E(DIHE)=1857.723 E(IMPR)=179.711 E(VDW )=609.817 E(ELEC)=-21260.265 | | E(HARM)=0.000 E(CDIH)=23.924 E(NCS )=0.000 E(NOE )=70.501 | | 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)=45.513 E(kin)=56.432 temperature=3.206 | | Etotal =66.869 grad(E)=0.210 E(BOND)=75.449 E(ANGL)=31.873 | | E(DIHE)=10.183 E(IMPR)=11.991 E(VDW )=27.484 E(ELEC)=60.964 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=7.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4092.483 E(kin)=8781.742 temperature=498.919 | | Etotal =-12874.225 grad(E)=35.808 E(BOND)=3315.911 E(ANGL)=2665.219 | | E(DIHE)=1872.730 E(IMPR)=177.443 E(VDW )=720.892 E(ELEC)=-21715.055 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=66.749 | | 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 950 steps ----------------------- | E(kin)+E(total)=589.102 E(kin)=81.189 temperature=4.613 | | Etotal =554.890 grad(E)=0.576 E(BOND)=98.741 E(ANGL)=96.109 | | E(DIHE)=22.653 E(IMPR)=12.714 E(VDW )=320.619 E(ELEC)=748.129 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3699.538 E(kin)=8898.895 temperature=505.575 | | Etotal =-12598.432 grad(E)=36.102 E(BOND)=3175.459 E(ANGL)=2662.670 | | E(DIHE)=1861.267 E(IMPR)=184.255 E(VDW )=710.375 E(ELEC)=-21284.606 | | E(HARM)=0.000 E(CDIH)=25.033 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.009 E(kin)=8799.905 temperature=499.951 | | Etotal =-12525.914 grad(E)=35.900 E(BOND)=3313.651 E(ANGL)=2684.673 | | E(DIHE)=1857.549 E(IMPR)=176.431 E(VDW )=641.636 E(ELEC)=-21281.260 | | E(HARM)=0.000 E(CDIH)=25.551 E(NCS )=0.000 E(NOE )=55.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.056 E(kin)=71.214 temperature=4.046 | | Etotal =72.077 grad(E)=0.334 E(BOND)=83.073 E(ANGL)=50.219 | | E(DIHE)=9.520 E(IMPR)=6.843 E(VDW )=34.391 E(ELEC)=70.822 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=6.997 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-4074.159 E(kin)=8782.650 temperature=498.970 | | Etotal =-12856.809 grad(E)=35.813 E(BOND)=3315.798 E(ANGL)=2666.192 | | E(DIHE)=1871.971 E(IMPR)=177.392 E(VDW )=716.930 E(ELEC)=-21693.365 | | E(HARM)=0.000 E(CDIH)=22.069 E(NCS )=0.000 E(NOE )=66.204 | | 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 1000 steps ----------------------- | E(kin)+E(total)=579.748 E(kin)=80.817 temperature=4.591 | | Etotal =546.379 grad(E)=0.567 E(BOND)=98.018 E(ANGL)=94.441 | | E(DIHE)=22.427 E(IMPR)=12.488 E(VDW )=313.072 E(ELEC)=735.460 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=9.022 | | 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 758537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3792.801 E(kin)=8837.930 temperature=502.111 | | Etotal =-12630.730 grad(E)=35.711 E(BOND)=3195.712 E(ANGL)=2616.086 | | E(DIHE)=1852.988 E(IMPR)=170.157 E(VDW )=651.752 E(ELEC)=-21195.210 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=64.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3769.394 E(kin)=8809.763 temperature=500.511 | | Etotal =-12579.157 grad(E)=35.846 E(BOND)=3311.776 E(ANGL)=2631.629 | | E(DIHE)=1857.794 E(IMPR)=181.113 E(VDW )=708.129 E(ELEC)=-21356.126 | | E(HARM)=0.000 E(CDIH)=21.622 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.885 E(kin)=58.361 temperature=3.316 | | Etotal =62.547 grad(E)=0.354 E(BOND)=65.494 E(ANGL)=56.102 | | E(DIHE)=9.970 E(IMPR)=6.024 E(VDW )=34.603 E(ELEC)=56.505 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=9.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4059.646 E(kin)=8783.942 temperature=499.044 | | Etotal =-12843.588 grad(E)=35.814 E(BOND)=3315.607 E(ANGL)=2664.546 | | E(DIHE)=1871.296 E(IMPR)=177.569 E(VDW )=716.510 E(ELEC)=-21677.306 | | E(HARM)=0.000 E(CDIH)=22.048 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 1050 steps ----------------------- | E(kin)+E(total)=569.517 E(kin)=80.099 temperature=4.551 | | Etotal =536.653 grad(E)=0.559 E(BOND)=96.722 E(ANGL)=93.266 | | E(DIHE)=22.201 E(IMPR)=12.283 E(VDW )=305.626 E(ELEC)=721.425 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=9.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3817.226 E(kin)=8832.728 temperature=501.815 | | Etotal =-12649.953 grad(E)=35.685 E(BOND)=3164.743 E(ANGL)=2633.759 | | E(DIHE)=1865.043 E(IMPR)=184.064 E(VDW )=708.832 E(ELEC)=-21287.860 | | E(HARM)=0.000 E(CDIH)=20.222 E(NCS )=0.000 E(NOE )=61.243 | | 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)=-3785.917 E(kin)=8802.900 temperature=500.121 | | Etotal =-12588.817 grad(E)=35.858 E(BOND)=3302.688 E(ANGL)=2643.854 | | E(DIHE)=1846.147 E(IMPR)=186.169 E(VDW )=621.447 E(ELEC)=-21268.161 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=61.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.745 E(kin)=53.090 temperature=3.016 | | Etotal =57.025 grad(E)=0.326 E(BOND)=61.395 E(ANGL)=51.301 | | E(DIHE)=14.400 E(IMPR)=9.193 E(VDW )=37.926 E(ELEC)=69.935 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=2.418 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-4047.204 E(kin)=8784.803 temperature=499.093 | | Etotal =-12832.007 grad(E)=35.816 E(BOND)=3315.019 E(ANGL)=2663.605 | | E(DIHE)=1870.153 E(IMPR)=177.960 E(VDW )=712.189 E(ELEC)=-21658.709 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=65.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=559.354 E(kin)=79.170 temperature=4.498 | | Etotal =527.134 grad(E)=0.550 E(BOND)=95.438 E(ANGL)=91.877 | | E(DIHE)=22.524 E(IMPR)=12.291 E(VDW )=299.364 E(ELEC)=710.129 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=8.895 | | 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 759073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3767.213 E(kin)=8887.569 temperature=504.931 | | Etotal =-12654.781 grad(E)=35.305 E(BOND)=3243.763 E(ANGL)=2616.397 | | E(DIHE)=1842.560 E(IMPR)=177.830 E(VDW )=655.816 E(ELEC)=-21270.939 | | E(HARM)=0.000 E(CDIH)=23.066 E(NCS )=0.000 E(NOE )=56.725 | | 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)=-3726.849 E(kin)=8795.073 temperature=499.676 | | Etotal =-12521.922 grad(E)=35.902 E(BOND)=3304.272 E(ANGL)=2653.928 | | E(DIHE)=1855.313 E(IMPR)=181.543 E(VDW )=671.842 E(ELEC)=-21271.105 | | E(HARM)=0.000 E(CDIH)=22.876 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 50 steps ----------------------- | E(kin)+E(total)=41.976 E(kin)=49.070 temperature=2.788 | | Etotal =55.068 grad(E)=0.254 E(BOND)=55.926 E(ANGL)=40.679 | | E(DIHE)=11.122 E(IMPR)=4.523 E(VDW )=23.477 E(ELEC)=57.427 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=4.440 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4033.276 E(kin)=8785.250 temperature=499.118 | | Etotal =-12818.525 grad(E)=35.820 E(BOND)=3314.552 E(ANGL)=2663.185 | | E(DIHE)=1869.508 E(IMPR)=178.116 E(VDW )=710.435 E(ELEC)=-21641.856 | | E(HARM)=0.000 E(CDIH)=21.873 E(NCS )=0.000 E(NOE )=65.662 | | 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 1150 steps ----------------------- | E(kin)+E(total)=551.015 E(kin)=78.131 temperature=4.439 | | Etotal =519.538 grad(E)=0.541 E(BOND)=94.091 E(ANGL)=90.278 | | E(DIHE)=22.357 E(IMPR)=12.080 E(VDW )=292.941 E(ELEC)=699.106 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=8.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3769.442 E(kin)=8813.302 temperature=500.712 | | Etotal =-12582.744 grad(E)=35.426 E(BOND)=3340.775 E(ANGL)=2586.699 | | E(DIHE)=1806.141 E(IMPR)=194.316 E(VDW )=596.257 E(ELEC)=-21192.400 | | E(HARM)=0.000 E(CDIH)=26.133 E(NCS )=0.000 E(NOE )=59.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3754.719 E(kin)=8799.050 temperature=499.902 | | Etotal =-12553.769 grad(E)=35.807 E(BOND)=3285.656 E(ANGL)=2631.062 | | E(DIHE)=1827.850 E(IMPR)=186.110 E(VDW )=616.630 E(ELEC)=-21188.425 | | E(HARM)=0.000 E(CDIH)=24.213 E(NCS )=0.000 E(NOE )=63.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.857 E(kin)=49.630 temperature=2.820 | | Etotal =52.008 grad(E)=0.280 E(BOND)=66.497 E(ANGL)=50.948 | | E(DIHE)=14.545 E(IMPR)=5.165 E(VDW )=34.542 E(ELEC)=56.864 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4021.669 E(kin)=8785.825 temperature=499.151 | | Etotal =-12807.494 grad(E)=35.819 E(BOND)=3313.348 E(ANGL)=2661.846 | | E(DIHE)=1867.772 E(IMPR)=178.449 E(VDW )=706.527 E(ELEC)=-21622.963 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=65.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=542.295 E(kin)=77.204 temperature=4.386 | | Etotal =511.453 grad(E)=0.533 E(BOND)=93.284 E(ANGL)=89.218 | | E(DIHE)=23.603 E(IMPR)=11.980 E(VDW )=287.471 E(ELEC)=690.456 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=8.733 | | 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 757313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3657.563 E(kin)=8757.711 temperature=497.554 | | Etotal =-12415.273 grad(E)=35.659 E(BOND)=3290.319 E(ANGL)=2698.927 | | E(DIHE)=1862.952 E(IMPR)=188.101 E(VDW )=579.171 E(ELEC)=-21108.567 | | E(HARM)=0.000 E(CDIH)=24.109 E(NCS )=0.000 E(NOE )=49.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3731.721 E(kin)=8786.372 temperature=499.182 | | Etotal =-12518.093 grad(E)=35.855 E(BOND)=3286.862 E(ANGL)=2651.067 | | E(DIHE)=1821.844 E(IMPR)=182.010 E(VDW )=598.575 E(ELEC)=-21144.054 | | E(HARM)=0.000 E(CDIH)=22.355 E(NCS )=0.000 E(NOE )=63.247 | | 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)=27.836 E(kin)=56.511 temperature=3.211 | | Etotal =67.598 grad(E)=0.315 E(BOND)=56.063 E(ANGL)=54.690 | | E(DIHE)=16.807 E(IMPR)=7.609 E(VDW )=26.269 E(ELEC)=59.356 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=3.725 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4010.071 E(kin)=8785.847 temperature=499.152 | | Etotal =-12795.918 grad(E)=35.821 E(BOND)=3312.289 E(ANGL)=2661.415 | | E(DIHE)=1865.935 E(IMPR)=178.592 E(VDW )=702.209 E(ELEC)=-21603.807 | | E(HARM)=0.000 E(CDIH)=21.986 E(NCS )=0.000 E(NOE )=65.464 | | 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 1250 steps ----------------------- | E(kin)+E(total)=534.396 E(kin)=76.483 temperature=4.345 | | Etotal =504.500 grad(E)=0.526 E(BOND)=92.231 E(ANGL)=88.123 | | E(DIHE)=25.042 E(IMPR)=11.856 E(VDW )=282.505 E(ELEC)=683.087 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=8.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3684.514 E(kin)=8843.727 temperature=502.440 | | Etotal =-12528.241 grad(E)=35.989 E(BOND)=3304.725 E(ANGL)=2693.814 | | E(DIHE)=1833.053 E(IMPR)=191.470 E(VDW )=571.104 E(ELEC)=-21209.781 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=69.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3600.851 E(kin)=8807.671 temperature=500.392 | | Etotal =-12408.521 grad(E)=35.949 E(BOND)=3300.027 E(ANGL)=2657.301 | | E(DIHE)=1845.228 E(IMPR)=186.699 E(VDW )=571.137 E(ELEC)=-21052.386 | | E(HARM)=0.000 E(CDIH)=20.481 E(NCS )=0.000 E(NOE )=62.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.007 E(kin)=68.823 temperature=3.910 | | Etotal =81.705 grad(E)=0.293 E(BOND)=58.509 E(ANGL)=38.568 | | E(DIHE)=8.876 E(IMPR)=5.045 E(VDW )=37.860 E(ELEC)=76.430 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=6.807 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3994.332 E(kin)=8786.686 temperature=499.200 | | Etotal =-12781.018 grad(E)=35.826 E(BOND)=3311.817 E(ANGL)=2661.257 | | E(DIHE)=1865.139 E(IMPR)=178.903 E(VDW )=697.167 E(ELEC)=-21582.599 | | E(HARM)=0.000 E(CDIH)=21.928 E(NCS )=0.000 E(NOE )=65.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=529.962 E(kin)=76.319 temperature=4.336 | | Etotal =500.537 grad(E)=0.519 E(BOND)=91.195 E(ANGL)=86.745 | | E(DIHE)=24.938 E(IMPR)=11.772 E(VDW )=278.263 E(ELEC)=678.330 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3692.944 E(kin)=8775.553 temperature=498.567 | | Etotal =-12468.497 grad(E)=36.034 E(BOND)=3244.789 E(ANGL)=2708.001 | | E(DIHE)=1836.354 E(IMPR)=191.272 E(VDW )=536.722 E(ELEC)=-21065.880 | | E(HARM)=0.000 E(CDIH)=24.755 E(NCS )=0.000 E(NOE )=55.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.699 E(kin)=8800.853 temperature=500.005 | | Etotal =-12538.552 grad(E)=35.789 E(BOND)=3274.319 E(ANGL)=2630.173 | | E(DIHE)=1830.775 E(IMPR)=191.249 E(VDW )=575.550 E(ELEC)=-21130.085 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=67.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.875 E(kin)=55.719 temperature=3.166 | | Etotal =57.728 grad(E)=0.207 E(BOND)=55.766 E(ANGL)=59.333 | | E(DIHE)=4.579 E(IMPR)=3.134 E(VDW )=30.411 E(ELEC)=60.258 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=11.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3984.827 E(kin)=8787.211 temperature=499.230 | | Etotal =-12772.038 grad(E)=35.824 E(BOND)=3310.428 E(ANGL)=2660.105 | | E(DIHE)=1863.866 E(IMPR)=179.361 E(VDW )=692.663 E(ELEC)=-21565.839 | | E(HARM)=0.000 E(CDIH)=21.932 E(NCS )=0.000 E(NOE )=65.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=522.337 E(kin)=75.703 temperature=4.301 | | Etotal =493.435 grad(E)=0.511 E(BOND)=90.409 E(ANGL)=86.087 | | E(DIHE)=25.333 E(IMPR)=11.800 E(VDW )=274.088 E(ELEC)=671.213 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3470.998 E(kin)=8804.489 temperature=500.211 | | Etotal =-12275.488 grad(E)=36.245 E(BOND)=3279.574 E(ANGL)=2651.123 | | E(DIHE)=1849.997 E(IMPR)=194.990 E(VDW )=514.987 E(ELEC)=-20854.171 | | E(HARM)=0.000 E(CDIH)=17.608 E(NCS )=0.000 E(NOE )=70.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3654.196 E(kin)=8774.934 temperature=498.532 | | Etotal =-12429.130 grad(E)=35.871 E(BOND)=3284.453 E(ANGL)=2631.300 | | E(DIHE)=1850.278 E(IMPR)=187.517 E(VDW )=525.160 E(ELEC)=-20994.655 | | E(HARM)=0.000 E(CDIH)=19.476 E(NCS )=0.000 E(NOE )=67.341 | | 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)=102.894 E(kin)=59.122 temperature=3.359 | | Etotal =129.067 grad(E)=0.237 E(BOND)=62.379 E(ANGL)=36.252 | | E(DIHE)=7.954 E(IMPR)=5.076 E(VDW )=28.537 E(ELEC)=108.862 | | E(HARM)=0.000 E(CDIH)=4.156 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3973.019 E(kin)=8786.772 temperature=499.205 | | Etotal =-12759.791 grad(E)=35.826 E(BOND)=3309.501 E(ANGL)=2659.077 | | E(DIHE)=1863.381 E(IMPR)=179.652 E(VDW )=686.681 E(ELEC)=-21545.439 | | E(HARM)=0.000 E(CDIH)=21.845 E(NCS )=0.000 E(NOE )=65.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=516.947 E(kin)=75.208 temperature=4.273 | | Etotal =489.313 grad(E)=0.504 E(BOND)=89.689 E(ANGL)=84.981 | | E(DIHE)=25.049 E(IMPR)=11.725 E(VDW )=270.992 E(ELEC)=667.904 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3686.802 E(kin)=8831.928 temperature=501.770 | | Etotal =-12518.729 grad(E)=35.718 E(BOND)=3242.035 E(ANGL)=2601.644 | | E(DIHE)=1854.249 E(IMPR)=189.583 E(VDW )=627.617 E(ELEC)=-21122.865 | | E(HARM)=0.000 E(CDIH)=22.021 E(NCS )=0.000 E(NOE )=66.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3607.623 E(kin)=8827.282 temperature=501.506 | | Etotal =-12434.905 grad(E)=35.854 E(BOND)=3292.285 E(ANGL)=2599.270 | | E(DIHE)=1855.716 E(IMPR)=184.759 E(VDW )=544.711 E(ELEC)=-20990.142 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=60.989 | | 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)=81.493 E(kin)=47.234 temperature=2.684 | | Etotal =86.024 grad(E)=0.269 E(BOND)=54.563 E(ANGL)=52.993 | | E(DIHE)=9.242 E(IMPR)=5.166 E(VDW )=45.406 E(ELEC)=88.766 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3960.419 E(kin)=8788.169 temperature=499.284 | | Etotal =-12748.588 grad(E)=35.827 E(BOND)=3308.907 E(ANGL)=2657.014 | | E(DIHE)=1863.116 E(IMPR)=179.828 E(VDW )=681.785 E(ELEC)=-21526.291 | | E(HARM)=0.000 E(CDIH)=21.695 E(NCS )=0.000 E(NOE )=65.357 | | 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 1450 steps ----------------------- | E(kin)+E(total)=512.536 E(kin)=74.785 temperature=4.249 | | Etotal =484.707 grad(E)=0.498 E(BOND)=88.765 E(ANGL)=84.786 | | E(DIHE)=24.713 E(IMPR)=11.599 E(VDW )=267.668 E(ELEC)=664.267 | | E(HARM)=0.000 E(CDIH)=5.664 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 | ------------------------------------------------------------------------------- NBONDS: found 751110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3638.366 E(kin)=8912.094 temperature=506.325 | | Etotal =-12550.460 grad(E)=35.616 E(BOND)=3290.503 E(ANGL)=2571.344 | | E(DIHE)=1855.195 E(IMPR)=177.456 E(VDW )=695.718 E(ELEC)=-21232.173 | | E(HARM)=0.000 E(CDIH)=20.998 E(NCS )=0.000 E(NOE )=70.499 | | 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)=-3601.156 E(kin)=8796.051 temperature=499.732 | | Etotal =-12397.207 grad(E)=35.918 E(BOND)=3286.974 E(ANGL)=2638.119 | | E(DIHE)=1847.903 E(IMPR)=185.229 E(VDW )=672.805 E(ELEC)=-21117.218 | | E(HARM)=0.000 E(CDIH)=21.749 E(NCS )=0.000 E(NOE )=67.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.263 E(kin)=52.542 temperature=2.985 | | Etotal =55.338 grad(E)=0.194 E(BOND)=68.542 E(ANGL)=45.567 | | E(DIHE)=9.665 E(IMPR)=9.382 E(VDW )=37.204 E(ELEC)=70.169 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=7.836 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3948.443 E(kin)=8788.432 temperature=499.299 | | Etotal =-12736.875 grad(E)=35.830 E(BOND)=3308.176 E(ANGL)=2656.385 | | E(DIHE)=1862.609 E(IMPR)=180.008 E(VDW )=681.486 E(ELEC)=-21512.655 | | E(HARM)=0.000 E(CDIH)=21.697 E(NCS )=0.000 E(NOE )=65.420 | | 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 1500 steps ----------------------- | E(kin)+E(total)=508.082 E(kin)=74.165 temperature=4.214 | | Etotal =480.822 grad(E)=0.491 E(BOND)=88.254 E(ANGL)=83.843 | | E(DIHE)=24.514 E(IMPR)=11.572 E(VDW )=263.262 E(ELEC)=657.342 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=8.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3637.492 E(kin)=8780.417 temperature=498.844 | | Etotal =-12417.909 grad(E)=35.620 E(BOND)=3379.926 E(ANGL)=2575.442 | | E(DIHE)=1863.360 E(IMPR)=177.638 E(VDW )=637.621 E(ELEC)=-21121.488 | | E(HARM)=0.000 E(CDIH)=15.392 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.696 E(kin)=8797.300 temperature=499.803 | | Etotal =-12496.995 grad(E)=35.786 E(BOND)=3272.701 E(ANGL)=2604.653 | | E(DIHE)=1848.456 E(IMPR)=180.371 E(VDW )=573.674 E(ELEC)=-21063.534 | | E(HARM)=0.000 E(CDIH)=17.599 E(NCS )=0.000 E(NOE )=69.084 | | 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)=26.361 E(kin)=40.716 temperature=2.313 | | Etotal =48.148 grad(E)=0.125 E(BOND)=47.965 E(ANGL)=36.717 | | E(DIHE)=10.743 E(IMPR)=2.725 E(VDW )=45.356 E(ELEC)=64.889 | | E(HARM)=0.000 E(CDIH)=4.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3940.419 E(kin)=8788.718 temperature=499.315 | | Etotal =-12729.137 grad(E)=35.829 E(BOND)=3307.031 E(ANGL)=2654.716 | | E(DIHE)=1862.153 E(IMPR)=180.020 E(VDW )=678.008 E(ELEC)=-21498.168 | | E(HARM)=0.000 E(CDIH)=21.565 E(NCS )=0.000 E(NOE )=65.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=501.771 E(kin)=73.341 temperature=4.167 | | Etotal =474.977 grad(E)=0.484 E(BOND)=87.470 E(ANGL)=83.247 | | E(DIHE)=24.321 E(IMPR)=11.395 E(VDW )=259.808 E(ELEC)=651.608 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=8.666 | | 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 750804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3729.468 E(kin)=8818.304 temperature=500.996 | | Etotal =-12547.771 grad(E)=35.440 E(BOND)=3337.252 E(ANGL)=2519.661 | | E(DIHE)=1842.495 E(IMPR)=177.487 E(VDW )=540.388 E(ELEC)=-21064.832 | | E(HARM)=0.000 E(CDIH)=22.230 E(NCS )=0.000 E(NOE )=77.548 | | 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)=-3659.263 E(kin)=8812.940 temperature=500.691 | | Etotal =-12472.204 grad(E)=35.841 E(BOND)=3267.548 E(ANGL)=2595.448 | | E(DIHE)=1857.767 E(IMPR)=183.084 E(VDW )=568.681 E(ELEC)=-21026.464 | | E(HARM)=0.000 E(CDIH)=21.260 E(NCS )=0.000 E(NOE )=60.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.589 E(kin)=38.273 temperature=2.174 | | Etotal =64.341 grad(E)=0.200 E(BOND)=57.956 E(ANGL)=47.949 | | E(DIHE)=8.164 E(IMPR)=5.885 E(VDW )=40.008 E(ELEC)=33.953 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=10.194 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3931.633 E(kin)=8789.475 temperature=499.358 | | Etotal =-12721.108 grad(E)=35.829 E(BOND)=3305.798 E(ANGL)=2652.864 | | E(DIHE)=1862.016 E(IMPR)=180.116 E(VDW )=674.592 E(ELEC)=-21483.427 | | E(HARM)=0.000 E(CDIH)=21.555 E(NCS )=0.000 E(NOE )=65.379 | | 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 1600 steps ----------------------- | E(kin)+E(total)=496.363 E(kin)=72.625 temperature=4.126 | | Etotal =469.767 grad(E)=0.477 E(BOND)=86.972 E(ANGL)=83.016 | | E(DIHE)=23.994 E(IMPR)=11.276 E(VDW )=256.521 E(ELEC)=646.604 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3672.921 E(kin)=8692.689 temperature=493.859 | | Etotal =-12365.610 grad(E)=35.765 E(BOND)=3392.394 E(ANGL)=2591.885 | | E(DIHE)=1859.090 E(IMPR)=187.636 E(VDW )=624.973 E(ELEC)=-21099.452 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=64.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.050 E(kin)=8791.412 temperature=499.468 | | Etotal =-12457.461 grad(E)=35.819 E(BOND)=3266.096 E(ANGL)=2610.099 | | E(DIHE)=1856.595 E(IMPR)=182.361 E(VDW )=570.234 E(ELEC)=-21026.377 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=63.881 | | 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)=32.739 E(kin)=57.420 temperature=3.262 | | Etotal =58.696 grad(E)=0.228 E(BOND)=59.376 E(ANGL)=52.772 | | E(DIHE)=13.186 E(IMPR)=5.224 E(VDW )=24.833 E(ELEC)=70.646 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=15.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3923.585 E(kin)=8789.534 temperature=499.362 | | Etotal =-12713.119 grad(E)=35.829 E(BOND)=3304.595 E(ANGL)=2651.568 | | E(DIHE)=1861.851 E(IMPR)=180.184 E(VDW )=671.429 E(ELEC)=-21469.577 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=65.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=490.933 E(kin)=72.212 temperature=4.103 | | Etotal =464.909 grad(E)=0.472 E(BOND)=86.533 E(ANGL)=82.589 | | E(DIHE)=23.757 E(IMPR)=11.148 E(VDW )=253.274 E(ELEC)=641.651 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=9.063 | | 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 752496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3670.591 E(kin)=8873.323 temperature=504.122 | | Etotal =-12543.914 grad(E)=35.447 E(BOND)=3164.220 E(ANGL)=2635.004 | | E(DIHE)=1833.084 E(IMPR)=173.467 E(VDW )=618.939 E(ELEC)=-21046.641 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=61.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3633.339 E(kin)=8804.595 temperature=500.217 | | Etotal =-12437.934 grad(E)=35.874 E(BOND)=3275.538 E(ANGL)=2637.176 | | E(DIHE)=1842.663 E(IMPR)=186.552 E(VDW )=623.142 E(ELEC)=-21082.386 | | E(HARM)=0.000 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=61.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.282 E(kin)=53.637 temperature=3.047 | | Etotal =64.022 grad(E)=0.230 E(BOND)=74.923 E(ANGL)=40.869 | | E(DIHE)=14.842 E(IMPR)=9.810 E(VDW )=33.601 E(ELEC)=50.329 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3915.049 E(kin)=8789.977 temperature=499.387 | | Etotal =-12705.025 grad(E)=35.830 E(BOND)=3303.740 E(ANGL)=2651.144 | | E(DIHE)=1861.287 E(IMPR)=180.371 E(VDW )=670.009 E(ELEC)=-21458.189 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=65.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=486.183 E(kin)=71.779 temperature=4.078 | | Etotal =460.506 grad(E)=0.467 E(BOND)=86.354 E(ANGL)=81.703 | | E(DIHE)=23.765 E(IMPR)=11.163 E(VDW )=249.721 E(ELEC)=635.579 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=9.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3594.541 E(kin)=8756.792 temperature=497.501 | | Etotal =-12351.332 grad(E)=35.836 E(BOND)=3233.674 E(ANGL)=2634.328 | | E(DIHE)=1845.816 E(IMPR)=188.200 E(VDW )=564.491 E(ELEC)=-20881.824 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=55.540 | | 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)=-3643.712 E(kin)=8789.705 temperature=499.371 | | Etotal =-12433.417 grad(E)=35.813 E(BOND)=3266.962 E(ANGL)=2599.384 | | E(DIHE)=1838.188 E(IMPR)=184.130 E(VDW )=584.083 E(ELEC)=-20985.310 | | E(HARM)=0.000 E(CDIH)=16.469 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 50 steps ----------------------- | E(kin)+E(total)=28.530 E(kin)=39.503 temperature=2.244 | | Etotal =48.892 grad(E)=0.190 E(BOND)=60.981 E(ANGL)=48.092 | | E(DIHE)=13.681 E(IMPR)=8.497 E(VDW )=19.839 E(ELEC)=54.010 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=6.984 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3907.296 E(kin)=8789.969 temperature=499.386 | | Etotal =-12697.265 grad(E)=35.830 E(BOND)=3302.689 E(ANGL)=2649.666 | | E(DIHE)=1860.627 E(IMPR)=180.478 E(VDW )=667.554 E(ELEC)=-21444.678 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=65.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=481.339 E(kin)=71.061 temperature=4.037 | | Etotal =456.205 grad(E)=0.461 E(BOND)=85.952 E(ANGL)=81.394 | | E(DIHE)=23.849 E(IMPR)=11.113 E(VDW )=246.566 E(ELEC)=631.434 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=9.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3489.975 E(kin)=8806.216 temperature=500.309 | | Etotal =-12296.191 grad(E)=35.525 E(BOND)=3228.245 E(ANGL)=2609.476 | | E(DIHE)=1848.688 E(IMPR)=192.178 E(VDW )=546.102 E(ELEC)=-20803.904 | | E(HARM)=0.000 E(CDIH)=22.458 E(NCS )=0.000 E(NOE )=60.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.495 E(kin)=8787.536 temperature=499.248 | | Etotal =-12291.030 grad(E)=35.905 E(BOND)=3293.677 E(ANGL)=2611.528 | | E(DIHE)=1839.481 E(IMPR)=186.027 E(VDW )=537.256 E(ELEC)=-20840.347 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=59.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.404 E(kin)=45.820 temperature=2.603 | | Etotal =50.555 grad(E)=0.217 E(BOND)=47.050 E(ANGL)=40.340 | | E(DIHE)=7.099 E(IMPR)=6.693 E(VDW )=21.954 E(ELEC)=49.387 | | E(HARM)=0.000 E(CDIH)=5.218 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3896.079 E(kin)=8789.901 temperature=499.382 | | Etotal =-12685.981 grad(E)=35.832 E(BOND)=3302.439 E(ANGL)=2648.606 | | E(DIHE)=1860.040 E(IMPR)=180.632 E(VDW )=663.935 E(ELEC)=-21427.891 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=65.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=479.269 E(kin)=70.483 temperature=4.004 | | Etotal =454.829 grad(E)=0.456 E(BOND)=85.124 E(ANGL)=80.781 | | E(DIHE)=23.801 E(IMPR)=11.052 E(VDW )=244.086 E(ELEC)=630.527 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=9.013 | | 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 754285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3639.775 E(kin)=8790.477 temperature=499.415 | | Etotal =-12430.252 grad(E)=35.783 E(BOND)=3237.803 E(ANGL)=2563.751 | | E(DIHE)=1842.599 E(IMPR)=175.717 E(VDW )=634.490 E(ELEC)=-20955.020 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=48.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3562.255 E(kin)=8819.984 temperature=501.091 | | Etotal =-12382.239 grad(E)=35.905 E(BOND)=3274.036 E(ANGL)=2581.834 | | E(DIHE)=1855.613 E(IMPR)=182.598 E(VDW )=642.431 E(ELEC)=-21001.595 | | E(HARM)=0.000 E(CDIH)=20.974 E(NCS )=0.000 E(NOE )=61.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.648 E(kin)=50.990 temperature=2.897 | | Etotal =74.412 grad(E)=0.360 E(BOND)=50.736 E(ANGL)=48.964 | | E(DIHE)=6.943 E(IMPR)=7.129 E(VDW )=30.239 E(ELEC)=65.491 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3887.057 E(kin)=8790.714 temperature=499.429 | | Etotal =-12677.771 grad(E)=35.834 E(BOND)=3301.671 E(ANGL)=2646.802 | | E(DIHE)=1859.920 E(IMPR)=180.686 E(VDW )=663.353 E(ELEC)=-21416.370 | | E(HARM)=0.000 E(CDIH)=21.248 E(NCS )=0.000 E(NOE )=64.919 | | 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 1850 steps ----------------------- | E(kin)+E(total)=475.931 E(kin)=70.197 temperature=3.988 | | Etotal =451.502 grad(E)=0.454 E(BOND)=84.505 E(ANGL)=80.816 | | E(DIHE)=23.515 E(IMPR)=10.969 E(VDW )=240.842 E(ELEC)=625.871 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=9.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3619.428 E(kin)=8774.103 temperature=498.485 | | Etotal =-12393.532 grad(E)=35.935 E(BOND)=3262.745 E(ANGL)=2590.911 | | E(DIHE)=1835.871 E(IMPR)=192.351 E(VDW )=639.144 E(ELEC)=-21006.638 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=70.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3653.499 E(kin)=8798.504 temperature=499.871 | | Etotal =-12452.002 grad(E)=35.838 E(BOND)=3289.174 E(ANGL)=2577.206 | | E(DIHE)=1840.014 E(IMPR)=187.355 E(VDW )=614.337 E(ELEC)=-21041.621 | | E(HARM)=0.000 E(CDIH)=20.551 E(NCS )=0.000 E(NOE )=60.981 | | 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)=19.065 E(kin)=41.956 temperature=2.384 | | Etotal =44.780 grad(E)=0.183 E(BOND)=49.006 E(ANGL)=34.545 | | E(DIHE)=5.344 E(IMPR)=6.717 E(VDW )=24.635 E(ELEC)=50.456 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3880.911 E(kin)=8790.919 temperature=499.440 | | Etotal =-12671.830 grad(E)=35.834 E(BOND)=3301.342 E(ANGL)=2644.970 | | E(DIHE)=1859.396 E(IMPR)=180.861 E(VDW )=662.064 E(ELEC)=-21406.508 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=64.815 | | 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 1900 steps ----------------------- | E(kin)+E(total)=471.123 E(kin)=69.612 temperature=3.955 | | Etotal =447.044 grad(E)=0.449 E(BOND)=83.788 E(ANGL)=80.714 | | E(DIHE)=23.438 E(IMPR)=10.931 E(VDW )=237.815 E(ELEC)=620.541 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3616.365 E(kin)=8809.918 temperature=500.520 | | Etotal =-12426.282 grad(E)=35.752 E(BOND)=3205.389 E(ANGL)=2583.390 | | E(DIHE)=1849.730 E(IMPR)=175.962 E(VDW )=650.553 E(ELEC)=-20988.034 | | E(HARM)=0.000 E(CDIH)=38.526 E(NCS )=0.000 E(NOE )=58.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3603.149 E(kin)=8801.210 temperature=500.025 | | Etotal =-12404.359 grad(E)=35.916 E(BOND)=3288.821 E(ANGL)=2570.919 | | E(DIHE)=1851.948 E(IMPR)=183.561 E(VDW )=638.917 E(ELEC)=-21018.177 | | E(HARM)=0.000 E(CDIH)=19.571 E(NCS )=0.000 E(NOE )=60.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.314 E(kin)=49.821 temperature=2.831 | | Etotal =57.468 grad(E)=0.167 E(BOND)=56.018 E(ANGL)=28.145 | | E(DIHE)=11.721 E(IMPR)=3.564 E(VDW )=29.332 E(ELEC)=42.030 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=5.872 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3873.789 E(kin)=8791.183 temperature=499.455 | | Etotal =-12664.972 grad(E)=35.836 E(BOND)=3301.021 E(ANGL)=2643.071 | | E(DIHE)=1859.205 E(IMPR)=180.930 E(VDW )=661.470 E(ELEC)=-21396.551 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=64.694 | | 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 1950 steps ----------------------- | E(kin)+E(total)=467.148 E(kin)=69.195 temperature=3.931 | | Etotal =443.391 grad(E)=0.444 E(BOND)=83.215 E(ANGL)=80.654 | | E(DIHE)=23.241 E(IMPR)=10.813 E(VDW )=234.822 E(ELEC)=615.639 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=8.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3630.732 E(kin)=8762.625 temperature=497.833 | | Etotal =-12393.357 grad(E)=36.163 E(BOND)=3233.771 E(ANGL)=2576.955 | | E(DIHE)=1875.694 E(IMPR)=195.334 E(VDW )=499.977 E(ELEC)=-20879.252 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=82.955 | | 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)=-3591.567 E(kin)=8802.758 temperature=500.113 | | Etotal =-12394.325 grad(E)=35.917 E(BOND)=3276.220 E(ANGL)=2574.984 | | E(DIHE)=1859.940 E(IMPR)=181.327 E(VDW )=552.810 E(ELEC)=-20927.972 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=66.690 | | 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)=25.847 E(kin)=48.308 temperature=2.745 | | Etotal =52.889 grad(E)=0.203 E(BOND)=62.343 E(ANGL)=39.323 | | E(DIHE)=12.800 E(IMPR)=6.182 E(VDW )=57.637 E(ELEC)=48.204 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=8.694 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3866.733 E(kin)=8791.473 temperature=499.472 | | Etotal =-12658.206 grad(E)=35.838 E(BOND)=3300.401 E(ANGL)=2641.369 | | E(DIHE)=1859.224 E(IMPR)=180.940 E(VDW )=658.754 E(ELEC)=-21384.836 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=64.744 | | 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 2000 steps ----------------------- | E(kin)+E(total)=463.389 E(kin)=68.774 temperature=3.907 | | Etotal =439.928 grad(E)=0.440 E(BOND)=82.848 E(ANGL)=80.586 | | E(DIHE)=23.038 E(IMPR)=10.722 E(VDW )=232.666 E(ELEC)=612.328 | | E(HARM)=0.000 E(CDIH)=5.785 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.05429 -0.00836 0.00370 ang. mom. [amu A/ps] : 308238.94991 59903.08582 74117.33116 kin. ener. [Kcal/mol] : 1.06932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 756955 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)=-666.406 E(kin)=8834.174 temperature=501.898 | | Etotal =-9500.579 grad(E)=46.394 E(BOND)=4735.702 E(ANGL)=2639.206 | | E(DIHE)=3126.156 E(IMPR)=273.468 E(VDW )=499.977 E(ELEC)=-20879.252 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=82.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2380.618 E(kin)=8859.084 temperature=503.313 | | Etotal =-11239.702 grad(E)=39.623 E(BOND)=3303.016 E(ANGL)=2507.427 | | E(DIHE)=2925.462 E(IMPR)=232.762 E(VDW )=554.328 E(ELEC)=-20856.555 | | E(HARM)=0.000 E(CDIH)=24.744 E(NCS )=0.000 E(NOE )=69.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1951.500 E(kin)=8997.727 temperature=511.190 | | Etotal =-10949.227 grad(E)=40.310 E(BOND)=3487.144 E(ANGL)=2538.965 | | E(DIHE)=2977.475 E(IMPR)=234.711 E(VDW )=574.359 E(ELEC)=-20859.048 | | E(HARM)=0.000 E(CDIH)=25.541 E(NCS )=0.000 E(NOE )=71.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=390.248 E(kin)=288.238 temperature=16.376 | | Etotal =267.568 grad(E)=1.366 E(BOND)=181.152 E(ANGL)=93.691 | | E(DIHE)=52.807 E(IMPR)=11.501 E(VDW )=24.373 E(ELEC)=51.592 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2337.708 E(kin)=8811.684 temperature=500.620 | | Etotal =-11149.391 grad(E)=39.600 E(BOND)=3303.402 E(ANGL)=2545.921 | | E(DIHE)=2922.720 E(IMPR)=239.407 E(VDW )=594.543 E(ELEC)=-20864.681 | | E(HARM)=0.000 E(CDIH)=31.135 E(NCS )=0.000 E(NOE )=78.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2386.139 E(kin)=8795.709 temperature=499.712 | | Etotal =-11181.847 grad(E)=39.742 E(BOND)=3396.975 E(ANGL)=2494.901 | | E(DIHE)=2927.989 E(IMPR)=233.390 E(VDW )=585.274 E(ELEC)=-20921.441 | | E(HARM)=0.000 E(CDIH)=23.257 E(NCS )=0.000 E(NOE )=77.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.021 E(kin)=83.646 temperature=4.752 | | Etotal =90.072 grad(E)=0.357 E(BOND)=82.684 E(ANGL)=34.689 | | E(DIHE)=10.100 E(IMPR)=6.603 E(VDW )=19.249 E(ELEC)=40.794 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2168.819 E(kin)=8896.718 temperature=505.451 | | Etotal =-11065.537 grad(E)=40.026 E(BOND)=3442.060 E(ANGL)=2516.933 | | E(DIHE)=2952.732 E(IMPR)=234.051 E(VDW )=579.817 E(ELEC)=-20890.244 | | E(HARM)=0.000 E(CDIH)=24.399 E(NCS )=0.000 E(NOE )=74.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=352.329 E(kin)=235.036 temperature=13.353 | | Etotal =231.043 grad(E)=1.038 E(BOND)=147.848 E(ANGL)=74.001 | | E(DIHE)=45.360 E(IMPR)=9.400 E(VDW )=22.629 E(ELEC)=56.001 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=8.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2276.553 E(kin)=8862.923 temperature=503.531 | | Etotal =-11139.476 grad(E)=39.671 E(BOND)=3302.533 E(ANGL)=2510.265 | | E(DIHE)=2877.233 E(IMPR)=236.726 E(VDW )=489.205 E(ELEC)=-20661.581 | | E(HARM)=0.000 E(CDIH)=21.666 E(NCS )=0.000 E(NOE )=84.477 | | 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)=-2287.476 E(kin)=8796.077 temperature=499.733 | | Etotal =-11083.553 grad(E)=39.804 E(BOND)=3387.052 E(ANGL)=2514.061 | | E(DIHE)=2907.023 E(IMPR)=232.546 E(VDW )=597.678 E(ELEC)=-20816.242 | | E(HARM)=0.000 E(CDIH)=22.338 E(NCS )=0.000 E(NOE )=71.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.875 E(kin)=62.207 temperature=3.534 | | Etotal =63.862 grad(E)=0.237 E(BOND)=68.278 E(ANGL)=36.413 | | E(DIHE)=22.529 E(IMPR)=6.958 E(VDW )=54.332 E(ELEC)=90.874 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=9.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2208.372 E(kin)=8863.171 temperature=503.545 | | Etotal =-11071.543 grad(E)=39.952 E(BOND)=3423.724 E(ANGL)=2515.976 | | E(DIHE)=2937.496 E(IMPR)=233.549 E(VDW )=585.770 E(ELEC)=-20865.577 | | E(HARM)=0.000 E(CDIH)=23.712 E(NCS )=0.000 E(NOE )=73.808 | | 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 150 steps ----------------------- | E(kin)+E(total)=293.605 E(kin)=200.919 temperature=11.415 | | Etotal =192.403 grad(E)=0.865 E(BOND)=129.611 E(ANGL)=63.989 | | E(DIHE)=44.779 E(IMPR)=8.692 E(VDW )=37.367 E(ELEC)=77.849 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=9.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2195.880 E(kin)=8876.382 temperature=504.296 | | Etotal =-11072.262 grad(E)=39.054 E(BOND)=3277.313 E(ANGL)=2594.745 | | E(DIHE)=2909.218 E(IMPR)=216.270 E(VDW )=466.364 E(ELEC)=-20621.571 | | E(HARM)=0.000 E(CDIH)=26.574 E(NCS )=0.000 E(NOE )=58.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.293 E(kin)=8789.603 temperature=499.365 | | Etotal =-11031.895 grad(E)=39.711 E(BOND)=3379.700 E(ANGL)=2544.041 | | E(DIHE)=2887.373 E(IMPR)=234.605 E(VDW )=503.772 E(ELEC)=-20679.174 | | E(HARM)=0.000 E(CDIH)=24.140 E(NCS )=0.000 E(NOE )=73.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.391 E(kin)=78.821 temperature=4.478 | | Etotal =98.764 grad(E)=0.443 E(BOND)=78.290 E(ANGL)=47.793 | | E(DIHE)=15.690 E(IMPR)=9.326 E(VDW )=38.332 E(ELEC)=51.108 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=9.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2216.852 E(kin)=8844.779 temperature=502.500 | | Etotal =-11061.631 grad(E)=39.892 E(BOND)=3412.718 E(ANGL)=2522.992 | | E(DIHE)=2924.965 E(IMPR)=233.813 E(VDW )=565.271 E(ELEC)=-20818.976 | | E(HARM)=0.000 E(CDIH)=23.819 E(NCS )=0.000 E(NOE )=73.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.658 E(kin)=181.230 temperature=10.296 | | Etotal =174.635 grad(E)=0.788 E(BOND)=120.395 E(ANGL)=61.560 | | E(DIHE)=45.127 E(IMPR)=8.867 E(VDW )=51.723 E(ELEC)=108.228 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=9.187 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.02330 -0.03353 -0.02371 ang. mom. [amu A/ps] : -71656.47177-358357.28429-255329.54775 kin. ener. [Kcal/mol] : 0.78668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2595.123 E(kin)=8394.752 temperature=476.933 | | Etotal =-10989.875 grad(E)=38.375 E(BOND)=3205.349 E(ANGL)=2662.588 | | E(DIHE)=2909.218 E(IMPR)=302.778 E(VDW )=466.364 E(ELEC)=-20621.571 | | E(HARM)=0.000 E(CDIH)=26.574 E(NCS )=0.000 E(NOE )=58.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3190.484 E(kin)=8443.497 temperature=479.702 | | Etotal =-11633.981 grad(E)=35.794 E(BOND)=2835.704 E(ANGL)=2352.978 | | E(DIHE)=2884.513 E(IMPR)=273.490 E(VDW )=468.069 E(ELEC)=-20539.465 | | E(HARM)=0.000 E(CDIH)=25.290 E(NCS )=0.000 E(NOE )=65.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3057.064 E(kin)=8430.894 temperature=478.986 | | Etotal =-11487.958 grad(E)=36.160 E(BOND)=2933.606 E(ANGL)=2393.218 | | E(DIHE)=2895.943 E(IMPR)=272.474 E(VDW )=501.310 E(ELEC)=-20575.931 | | E(HARM)=0.000 E(CDIH)=22.833 E(NCS )=0.000 E(NOE )=68.589 | | 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)=131.074 E(kin)=120.713 temperature=6.858 | | Etotal =94.787 grad(E)=0.503 E(BOND)=64.159 E(ANGL)=60.010 | | E(DIHE)=13.015 E(IMPR)=10.152 E(VDW )=32.379 E(ELEC)=35.361 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=8.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3163.790 E(kin)=8288.630 temperature=470.904 | | Etotal =-11452.419 grad(E)=36.214 E(BOND)=2959.547 E(ANGL)=2357.695 | | E(DIHE)=2929.717 E(IMPR)=267.570 E(VDW )=516.973 E(ELEC)=-20562.985 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=71.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3170.306 E(kin)=8354.815 temperature=474.664 | | Etotal =-11525.121 grad(E)=36.021 E(BOND)=2912.961 E(ANGL)=2364.629 | | E(DIHE)=2901.485 E(IMPR)=272.283 E(VDW )=508.795 E(ELEC)=-20577.172 | | E(HARM)=0.000 E(CDIH)=20.238 E(NCS )=0.000 E(NOE )=71.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.944 E(kin)=47.242 temperature=2.684 | | Etotal =54.934 grad(E)=0.159 E(BOND)=32.069 E(ANGL)=21.927 | | E(DIHE)=12.549 E(IMPR)=8.848 E(VDW )=23.419 E(ELEC)=24.398 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3113.685 E(kin)=8392.854 temperature=476.825 | | Etotal =-11506.539 grad(E)=36.091 E(BOND)=2923.283 E(ANGL)=2378.923 | | E(DIHE)=2898.714 E(IMPR)=272.378 E(VDW )=505.053 E(ELEC)=-20576.551 | | E(HARM)=0.000 E(CDIH)=21.535 E(NCS )=0.000 E(NOE )=70.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.708 E(kin)=99.241 temperature=5.638 | | Etotal =79.664 grad(E)=0.380 E(BOND)=51.759 E(ANGL)=47.385 | | E(DIHE)=13.081 E(IMPR)=9.522 E(VDW )=28.503 E(ELEC)=30.385 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=8.196 | | 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 756167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3155.532 E(kin)=8463.082 temperature=480.815 | | Etotal =-11618.614 grad(E)=35.748 E(BOND)=2852.984 E(ANGL)=2261.210 | | E(DIHE)=2913.570 E(IMPR)=252.219 E(VDW )=448.149 E(ELEC)=-20418.830 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=56.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3143.436 E(kin)=8363.827 temperature=475.176 | | Etotal =-11507.263 grad(E)=36.030 E(BOND)=2922.350 E(ANGL)=2365.704 | | E(DIHE)=2911.582 E(IMPR)=270.377 E(VDW )=502.815 E(ELEC)=-20573.012 | | E(HARM)=0.000 E(CDIH)=23.515 E(NCS )=0.000 E(NOE )=69.406 | | 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)=26.317 E(kin)=53.771 temperature=3.055 | | Etotal =57.657 grad(E)=0.224 E(BOND)=47.700 E(ANGL)=36.675 | | E(DIHE)=11.384 E(IMPR)=10.358 E(VDW )=29.924 E(ELEC)=59.583 | | E(HARM)=0.000 E(CDIH)=8.196 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3123.602 E(kin)=8383.179 temperature=476.275 | | Etotal =-11506.781 grad(E)=36.071 E(BOND)=2922.972 E(ANGL)=2374.517 | | E(DIHE)=2903.003 E(IMPR)=271.711 E(VDW )=504.307 E(ELEC)=-20575.372 | | E(HARM)=0.000 E(CDIH)=22.195 E(NCS )=0.000 E(NOE )=69.885 | | 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)=93.524 E(kin)=87.846 temperature=4.991 | | Etotal =73.070 grad(E)=0.337 E(BOND)=50.444 E(ANGL)=44.543 | | E(DIHE)=13.931 E(IMPR)=9.854 E(VDW )=29.003 E(ELEC)=42.446 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=8.315 | | 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 758092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2986.828 E(kin)=8284.286 temperature=470.657 | | Etotal =-11271.114 grad(E)=35.951 E(BOND)=2933.281 E(ANGL)=2428.178 | | E(DIHE)=2955.558 E(IMPR)=266.836 E(VDW )=481.043 E(ELEC)=-20426.533 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=75.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3082.210 E(kin)=8334.483 temperature=473.509 | | Etotal =-11416.693 grad(E)=36.044 E(BOND)=2910.477 E(ANGL)=2404.645 | | E(DIHE)=2919.703 E(IMPR)=260.662 E(VDW )=453.210 E(ELEC)=-20456.040 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=70.433 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.558 E(kin)=53.364 temperature=3.032 | | Etotal =84.003 grad(E)=0.378 E(BOND)=53.166 E(ANGL)=41.096 | | E(DIHE)=18.065 E(IMPR)=9.957 E(VDW )=29.095 E(ELEC)=25.069 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3113.254 E(kin)=8371.005 temperature=475.584 | | Etotal =-11484.259 grad(E)=36.064 E(BOND)=2919.849 E(ANGL)=2382.049 | | E(DIHE)=2907.178 E(IMPR)=268.949 E(VDW )=491.533 E(ELEC)=-20545.539 | | E(HARM)=0.000 E(CDIH)=21.701 E(NCS )=0.000 E(NOE )=70.022 | | 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 200 steps ----------------------- | E(kin)+E(total)=88.307 E(kin)=83.332 temperature=4.734 | | Etotal =85.383 grad(E)=0.348 E(BOND)=51.423 E(ANGL)=45.612 | | E(DIHE)=16.716 E(IMPR)=10.977 E(VDW )=36.498 E(ELEC)=64.640 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=8.297 | | 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] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00516 0.01259 0.04378 ang. mom. [amu A/ps] :-196807.64026 -50591.59080 156454.62739 kin. ener. [Kcal/mol] : 0.74162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3155.837 E(kin)=7997.498 temperature=454.363 | | Etotal =-11153.335 grad(E)=35.516 E(BOND)=2879.659 E(ANGL)=2492.845 | | E(DIHE)=2955.558 E(IMPR)=373.570 E(VDW )=481.043 E(ELEC)=-20426.533 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=75.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3973.092 E(kin)=7908.193 temperature=449.290 | | Etotal =-11881.285 grad(E)=34.185 E(BOND)=2659.859 E(ANGL)=2297.556 | | E(DIHE)=2923.217 E(IMPR)=280.506 E(VDW )=480.248 E(ELEC)=-20594.230 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=56.010 | | 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)=-3690.418 E(kin)=8018.194 temperature=455.539 | | Etotal =-11708.613 grad(E)=34.434 E(BOND)=2747.200 E(ANGL)=2284.061 | | E(DIHE)=2922.565 E(IMPR)=308.199 E(VDW )=488.020 E(ELEC)=-20544.822 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=67.501 | | 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)=235.131 E(kin)=80.057 temperature=4.548 | | Etotal =186.837 grad(E)=0.333 E(BOND)=50.913 E(ANGL)=63.511 | | E(DIHE)=16.888 E(IMPR)=18.982 E(VDW )=23.419 E(ELEC)=70.446 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3944.606 E(kin)=7893.763 temperature=448.470 | | Etotal =-11838.369 grad(E)=34.300 E(BOND)=2737.413 E(ANGL)=2272.319 | | E(DIHE)=2898.369 E(IMPR)=270.578 E(VDW )=568.505 E(ELEC)=-20665.742 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=67.984 | | 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)=-3991.098 E(kin)=7916.815 temperature=449.780 | | Etotal =-11907.912 grad(E)=34.141 E(BOND)=2698.996 E(ANGL)=2244.487 | | E(DIHE)=2911.052 E(IMPR)=288.922 E(VDW )=510.443 E(ELEC)=-20645.242 | | E(HARM)=0.000 E(CDIH)=18.645 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.589 E(kin)=48.299 temperature=2.744 | | Etotal =52.863 grad(E)=0.137 E(BOND)=34.076 E(ANGL)=30.009 | | E(DIHE)=9.628 E(IMPR)=8.420 E(VDW )=23.726 E(ELEC)=24.166 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3840.758 E(kin)=7967.505 temperature=452.659 | | Etotal =-11808.263 grad(E)=34.287 E(BOND)=2723.098 E(ANGL)=2264.274 | | E(DIHE)=2916.808 E(IMPR)=298.560 E(VDW )=499.232 E(ELEC)=-20595.032 | | E(HARM)=0.000 E(CDIH)=18.654 E(NCS )=0.000 E(NOE )=66.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.942 E(kin)=83.309 temperature=4.733 | | Etotal =169.651 grad(E)=0.293 E(BOND)=49.574 E(ANGL)=53.466 | | E(DIHE)=14.903 E(IMPR)=17.564 E(VDW )=26.103 E(ELEC)=72.763 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4016.594 E(kin)=7975.984 temperature=453.141 | | Etotal =-11992.578 grad(E)=33.987 E(BOND)=2670.954 E(ANGL)=2143.884 | | E(DIHE)=2910.097 E(IMPR)=272.299 E(VDW )=446.397 E(ELEC)=-20513.383 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=64.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3993.472 E(kin)=7930.770 temperature=450.572 | | Etotal =-11924.242 grad(E)=34.132 E(BOND)=2697.279 E(ANGL)=2233.039 | | E(DIHE)=2914.567 E(IMPR)=280.228 E(VDW )=499.778 E(ELEC)=-20635.111 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=69.425 | | 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)=20.965 E(kin)=39.300 temperature=2.233 | | Etotal =37.055 grad(E)=0.106 E(BOND)=27.864 E(ANGL)=38.085 | | E(DIHE)=6.295 E(IMPR)=8.768 E(VDW )=45.029 E(ELEC)=56.510 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3891.663 E(kin)=7955.260 temperature=451.964 | | Etotal =-11846.922 grad(E)=34.236 E(BOND)=2714.492 E(ANGL)=2253.862 | | E(DIHE)=2916.061 E(IMPR)=292.450 E(VDW )=499.414 E(ELEC)=-20608.392 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=67.237 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.640 E(kin)=73.767 temperature=4.191 | | Etotal =150.448 grad(E)=0.258 E(BOND)=45.225 E(ANGL)=51.049 | | E(DIHE)=12.743 E(IMPR)=17.492 E(VDW )=33.618 E(ELEC)=70.363 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=6.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3842.975 E(kin)=8069.624 temperature=458.461 | | Etotal =-11912.599 grad(E)=34.036 E(BOND)=2662.982 E(ANGL)=2265.283 | | E(DIHE)=2911.217 E(IMPR)=285.202 E(VDW )=409.602 E(ELEC)=-20516.909 | | E(HARM)=0.000 E(CDIH)=16.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3848.170 E(kin)=7901.720 temperature=448.922 | | Etotal =-11749.890 grad(E)=34.306 E(BOND)=2710.395 E(ANGL)=2259.252 | | E(DIHE)=2918.212 E(IMPR)=285.117 E(VDW )=433.442 E(ELEC)=-20438.061 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=64.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.680 E(kin)=62.286 temperature=3.539 | | Etotal =84.521 grad(E)=0.202 E(BOND)=33.779 E(ANGL)=38.400 | | E(DIHE)=4.752 E(IMPR)=5.991 E(VDW )=15.728 E(ELEC)=47.767 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3880.789 E(kin)=7941.875 temperature=451.203 | | Etotal =-11822.664 grad(E)=34.253 E(BOND)=2713.468 E(ANGL)=2255.210 | | E(DIHE)=2916.599 E(IMPR)=290.616 E(VDW )=482.921 E(ELEC)=-20565.809 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=66.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.937 E(kin)=74.757 temperature=4.247 | | Etotal =143.273 grad(E)=0.247 E(BOND)=42.690 E(ANGL)=48.256 | | E(DIHE)=11.327 E(IMPR)=15.765 E(VDW )=41.540 E(ELEC)=98.608 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00161 -0.01392 -0.03300 ang. mom. [amu A/ps] : 55535.23982 265900.00714-270373.33416 kin. ener. [Kcal/mol] : 0.45352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4314.793 E(kin)=7471.007 temperature=424.452 | | Etotal =-11785.800 grad(E)=33.699 E(BOND)=2614.625 E(ANGL)=2326.359 | | E(DIHE)=2911.217 E(IMPR)=399.283 E(VDW )=409.602 E(ELEC)=-20516.909 | | E(HARM)=0.000 E(CDIH)=16.384 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 | ------------------------------------------------------------------------------- NBONDS: found 761381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4777.364 E(kin)=7530.150 temperature=427.812 | | Etotal =-12307.513 grad(E)=33.386 E(BOND)=2532.915 E(ANGL)=2091.522 | | E(DIHE)=2923.542 E(IMPR)=310.897 E(VDW )=550.003 E(ELEC)=-20809.950 | | E(HARM)=0.000 E(CDIH)=21.826 E(NCS )=0.000 E(NOE )=71.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4546.994 E(kin)=7539.602 temperature=428.349 | | Etotal =-12086.596 grad(E)=33.236 E(BOND)=2578.597 E(ANGL)=2161.311 | | E(DIHE)=2919.037 E(IMPR)=317.303 E(VDW )=489.590 E(ELEC)=-20630.518 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=61.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.932 E(kin)=43.671 temperature=2.481 | | Etotal =137.074 grad(E)=0.230 E(BOND)=45.221 E(ANGL)=56.292 | | E(DIHE)=10.179 E(IMPR)=22.567 E(VDW )=41.863 E(ELEC)=113.945 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=5.677 | | 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 761389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4902.581 E(kin)=7492.885 temperature=425.695 | | Etotal =-12395.465 grad(E)=32.835 E(BOND)=2512.314 E(ANGL)=2159.870 | | E(DIHE)=2942.000 E(IMPR)=315.299 E(VDW )=418.979 E(ELEC)=-20834.300 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=78.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4879.388 E(kin)=7494.291 temperature=425.775 | | Etotal =-12373.678 grad(E)=32.856 E(BOND)=2543.335 E(ANGL)=2103.445 | | E(DIHE)=2929.887 E(IMPR)=312.694 E(VDW )=497.008 E(ELEC)=-20841.380 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=68.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.261 E(kin)=47.768 temperature=2.714 | | Etotal =57.523 grad(E)=0.214 E(BOND)=37.417 E(ANGL)=39.985 | | E(DIHE)=11.810 E(IMPR)=10.711 E(VDW )=30.286 E(ELEC)=38.320 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.919 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4713.191 E(kin)=7516.946 temperature=427.062 | | Etotal =-12230.137 grad(E)=33.046 E(BOND)=2560.966 E(ANGL)=2132.378 | | E(DIHE)=2924.462 E(IMPR)=314.998 E(VDW )=493.299 E(ELEC)=-20735.949 | | E(HARM)=0.000 E(CDIH)=15.039 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)=192.698 E(kin)=51.066 temperature=2.901 | | Etotal =177.913 grad(E)=0.292 E(BOND)=45.092 E(ANGL)=56.753 | | E(DIHE)=12.287 E(IMPR)=17.813 E(VDW )=36.724 E(ELEC)=135.431 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4979.481 E(kin)=7425.426 temperature=421.862 | | Etotal =-12404.907 grad(E)=33.007 E(BOND)=2527.948 E(ANGL)=2093.244 | | E(DIHE)=2922.424 E(IMPR)=329.004 E(VDW )=573.261 E(ELEC)=-20940.142 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=72.990 | | 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)=-4921.903 E(kin)=7488.943 temperature=425.471 | | Etotal =-12410.846 grad(E)=32.784 E(BOND)=2534.583 E(ANGL)=2119.508 | | E(DIHE)=2923.574 E(IMPR)=324.386 E(VDW )=486.658 E(ELEC)=-20885.940 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=70.516 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.354 E(kin)=44.588 temperature=2.533 | | Etotal =53.605 grad(E)=0.227 E(BOND)=44.903 E(ANGL)=36.343 | | E(DIHE)=8.130 E(IMPR)=9.365 E(VDW )=49.760 E(ELEC)=43.237 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=4.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4782.762 E(kin)=7507.612 temperature=426.531 | | Etotal =-12290.373 grad(E)=32.959 E(BOND)=2552.172 E(ANGL)=2128.088 | | E(DIHE)=2924.166 E(IMPR)=318.128 E(VDW )=491.085 E(ELEC)=-20785.946 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=66.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.288 E(kin)=50.749 temperature=2.883 | | Etotal =171.221 grad(E)=0.299 E(BOND)=46.715 E(ANGL)=51.229 | | E(DIHE)=11.084 E(IMPR)=16.135 E(VDW )=41.644 E(ELEC)=133.605 | | E(HARM)=0.000 E(CDIH)=3.868 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 | ------------------------------------------------------------------------------- NBONDS: found 763076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4891.049 E(kin)=7543.105 temperature=428.548 | | Etotal =-12434.154 grad(E)=32.539 E(BOND)=2464.594 E(ANGL)=2130.225 | | E(DIHE)=2899.300 E(IMPR)=294.679 E(VDW )=497.196 E(ELEC)=-20804.009 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=68.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4899.134 E(kin)=7471.868 temperature=424.501 | | Etotal =-12371.002 grad(E)=32.783 E(BOND)=2535.819 E(ANGL)=2095.248 | | E(DIHE)=2911.620 E(IMPR)=316.856 E(VDW )=561.068 E(ELEC)=-20876.221 | | E(HARM)=0.000 E(CDIH)=17.784 E(NCS )=0.000 E(NOE )=66.823 | | 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)=32.843 E(kin)=52.808 temperature=3.000 | | Etotal =51.549 grad(E)=0.233 E(BOND)=45.124 E(ANGL)=32.091 | | E(DIHE)=8.841 E(IMPR)=11.727 E(VDW )=40.597 E(ELEC)=60.962 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=4.867 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4811.855 E(kin)=7498.676 temperature=426.024 | | Etotal =-12310.531 grad(E)=32.915 E(BOND)=2548.083 E(ANGL)=2119.878 | | E(DIHE)=2921.029 E(IMPR)=317.810 E(VDW )=508.581 E(ELEC)=-20808.515 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=66.670 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.813 E(kin)=53.557 temperature=3.043 | | Etotal =154.502 grad(E)=0.294 E(BOND)=46.861 E(ANGL)=49.274 | | E(DIHE)=11.883 E(IMPR)=15.164 E(VDW )=51.293 E(ELEC)=125.876 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=6.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00328 -0.03069 0.02839 ang. mom. [amu A/ps] : 86189.09867 302529.37176 125588.04813 kin. ener. [Kcal/mol] : 0.62054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5356.017 E(kin)=6946.003 temperature=394.625 | | Etotal =-12302.020 grad(E)=32.302 E(BOND)=2421.611 E(ANGL)=2187.471 | | E(DIHE)=2899.300 E(IMPR)=412.551 E(VDW )=497.196 E(ELEC)=-20804.009 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=68.485 | | 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 764605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5693.198 E(kin)=7127.232 temperature=404.921 | | Etotal =-12820.431 grad(E)=31.313 E(BOND)=2317.783 E(ANGL)=1991.542 | | E(DIHE)=2907.436 E(IMPR)=308.622 E(VDW )=583.521 E(ELEC)=-21005.409 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=66.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5584.361 E(kin)=7084.484 temperature=402.492 | | Etotal =-12668.844 grad(E)=31.473 E(BOND)=2368.714 E(ANGL)=2028.089 | | E(DIHE)=2907.627 E(IMPR)=346.328 E(VDW )=511.171 E(ELEC)=-20914.320 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=68.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.600 E(kin)=52.533 temperature=2.985 | | Etotal =92.326 grad(E)=0.189 E(BOND)=39.297 E(ANGL)=45.288 | | E(DIHE)=11.523 E(IMPR)=25.269 E(VDW )=45.270 E(ELEC)=70.709 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5881.122 E(kin)=6980.404 temperature=396.579 | | Etotal =-12861.526 grad(E)=31.443 E(BOND)=2307.129 E(ANGL)=1959.355 | | E(DIHE)=2922.321 E(IMPR)=305.486 E(VDW )=541.584 E(ELEC)=-20986.375 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=71.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5826.417 E(kin)=7061.024 temperature=401.159 | | Etotal =-12887.441 grad(E)=31.209 E(BOND)=2343.099 E(ANGL)=1958.982 | | E(DIHE)=2902.901 E(IMPR)=321.477 E(VDW )=541.045 E(ELEC)=-21037.135 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=68.053 | | 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)=47.848 E(kin)=46.374 temperature=2.635 | | Etotal =50.246 grad(E)=0.217 E(BOND)=38.019 E(ANGL)=28.379 | | E(DIHE)=10.743 E(IMPR)=10.366 E(VDW )=28.499 E(ELEC)=61.686 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=7.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5705.389 E(kin)=7072.754 temperature=401.826 | | Etotal =-12778.142 grad(E)=31.341 E(BOND)=2355.907 E(ANGL)=1993.535 | | E(DIHE)=2905.264 E(IMPR)=333.903 E(VDW )=526.108 E(ELEC)=-20975.727 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=68.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.273 E(kin)=50.918 temperature=2.893 | | Etotal =132.176 grad(E)=0.243 E(BOND)=40.729 E(ANGL)=51.206 | | E(DIHE)=11.388 E(IMPR)=22.965 E(VDW )=40.668 E(ELEC)=90.407 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=6.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5859.648 E(kin)=7090.586 temperature=402.839 | | Etotal =-12950.234 grad(E)=31.394 E(BOND)=2361.716 E(ANGL)=1922.715 | | E(DIHE)=2897.132 E(IMPR)=317.081 E(VDW )=485.650 E(ELEC)=-21027.095 | | E(HARM)=0.000 E(CDIH)=21.510 E(NCS )=0.000 E(NOE )=71.057 | | 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)=-5849.046 E(kin)=7040.279 temperature=399.981 | | Etotal =-12889.325 grad(E)=31.232 E(BOND)=2343.697 E(ANGL)=1971.500 | | E(DIHE)=2921.735 E(IMPR)=320.646 E(VDW )=505.946 E(ELEC)=-21038.491 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=70.409 | | 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)=12.881 E(kin)=34.575 temperature=1.964 | | Etotal =34.951 grad(E)=0.205 E(BOND)=34.806 E(ANGL)=23.577 | | E(DIHE)=15.002 E(IMPR)=11.251 E(VDW )=20.831 E(ELEC)=54.941 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=8.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5753.274 E(kin)=7061.929 temperature=401.211 | | Etotal =-12815.203 grad(E)=31.305 E(BOND)=2351.837 E(ANGL)=1986.190 | | E(DIHE)=2910.754 E(IMPR)=329.484 E(VDW )=519.387 E(ELEC)=-20996.648 | | E(HARM)=0.000 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=68.949 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.207 E(kin)=48.593 temperature=2.761 | | Etotal =121.660 grad(E)=0.236 E(BOND)=39.279 E(ANGL)=45.180 | | E(DIHE)=14.892 E(IMPR)=20.805 E(VDW )=36.573 E(ELEC)=85.618 | | E(HARM)=0.000 E(CDIH)=3.720 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 | ------------------------------------------------------------------------------- NBONDS: found 765779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5834.500 E(kin)=7073.794 temperature=401.885 | | Etotal =-12908.294 grad(E)=31.168 E(BOND)=2341.748 E(ANGL)=1954.894 | | E(DIHE)=2903.156 E(IMPR)=306.821 E(VDW )=690.222 E(ELEC)=-21191.339 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=65.857 | | 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)=-5874.745 E(kin)=7036.054 temperature=399.741 | | Etotal =-12910.799 grad(E)=31.217 E(BOND)=2350.816 E(ANGL)=1965.375 | | E(DIHE)=2916.786 E(IMPR)=301.093 E(VDW )=571.739 E(ELEC)=-21096.786 | | E(HARM)=0.000 E(CDIH)=16.434 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 50 steps ----------------------- | E(kin)+E(total)=27.283 E(kin)=43.884 temperature=2.493 | | Etotal =50.586 grad(E)=0.203 E(BOND)=36.007 E(ANGL)=29.550 | | E(DIHE)=9.620 E(IMPR)=6.282 E(VDW )=50.612 E(ELEC)=46.931 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=7.467 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5783.642 E(kin)=7055.460 temperature=400.843 | | Etotal =-12839.102 grad(E)=31.283 E(BOND)=2351.581 E(ANGL)=1980.987 | | E(DIHE)=2912.262 E(IMPR)=322.386 E(VDW )=532.475 E(ELEC)=-21021.683 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=67.648 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.448 E(kin)=48.764 temperature=2.770 | | Etotal =115.992 grad(E)=0.232 E(BOND)=38.490 E(ANGL)=42.784 | | E(DIHE)=14.010 E(IMPR)=22.037 E(VDW )=46.448 E(ELEC)=89.043 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=7.715 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.04295 0.01055 0.02588 ang. mom. [amu A/ps] : 51133.02779 293855.28158 170920.48252 kin. ener. [Kcal/mol] : 0.92638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6271.991 E(kin)=6499.473 temperature=369.256 | | Etotal =-12771.465 grad(E)=31.019 E(BOND)=2303.967 E(ANGL)=2006.776 | | E(DIHE)=2903.156 E(IMPR)=429.549 E(VDW )=690.222 E(ELEC)=-21191.339 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=65.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6646.714 E(kin)=6625.678 temperature=376.426 | | Etotal =-13272.392 grad(E)=30.313 E(BOND)=2262.417 E(ANGL)=1877.563 | | E(DIHE)=2886.905 E(IMPR)=311.564 E(VDW )=466.995 E(ELEC)=-21155.222 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=62.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6473.312 E(kin)=6649.017 temperature=377.752 | | Etotal =-13122.329 grad(E)=30.466 E(BOND)=2277.117 E(ANGL)=1898.709 | | E(DIHE)=2906.646 E(IMPR)=325.249 E(VDW )=582.701 E(ELEC)=-21191.381 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=64.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.756 E(kin)=36.250 temperature=2.059 | | Etotal =128.091 grad(E)=0.224 E(BOND)=47.395 E(ANGL)=33.496 | | E(DIHE)=16.974 E(IMPR)=26.232 E(VDW )=64.680 E(ELEC)=42.801 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6776.156 E(kin)=6577.371 temperature=373.681 | | Etotal =-13353.527 grad(E)=30.346 E(BOND)=2258.651 E(ANGL)=1870.360 | | E(DIHE)=2897.335 E(IMPR)=332.012 E(VDW )=594.146 E(ELEC)=-21378.174 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=64.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6712.465 E(kin)=6615.840 temperature=375.867 | | Etotal =-13328.305 grad(E)=30.210 E(BOND)=2238.503 E(ANGL)=1842.904 | | E(DIHE)=2900.682 E(IMPR)=317.822 E(VDW )=533.046 E(ELEC)=-21241.475 | | E(HARM)=0.000 E(CDIH)=13.526 E(NCS )=0.000 E(NOE )=66.687 | | 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)=37.746 E(kin)=38.257 temperature=2.174 | | Etotal =52.580 grad(E)=0.198 E(BOND)=50.981 E(ANGL)=29.572 | | E(DIHE)=7.126 E(IMPR)=10.451 E(VDW )=54.791 E(ELEC)=97.816 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=4.008 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6592.888 E(kin)=6632.428 temperature=376.809 | | Etotal =-13225.317 grad(E)=30.338 E(BOND)=2257.810 E(ANGL)=1870.807 | | E(DIHE)=2903.664 E(IMPR)=321.536 E(VDW )=557.874 E(ELEC)=-21216.428 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=65.415 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.347 E(kin)=40.792 temperature=2.318 | | Etotal =142.100 grad(E)=0.247 E(BOND)=52.872 E(ANGL)=42.152 | | E(DIHE)=13.354 E(IMPR)=20.309 E(VDW )=64.878 E(ELEC)=79.544 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6866.608 E(kin)=6653.073 temperature=377.982 | | Etotal =-13519.681 grad(E)=29.767 E(BOND)=2173.457 E(ANGL)=1790.332 | | E(DIHE)=2903.504 E(IMPR)=318.718 E(VDW )=628.847 E(ELEC)=-21427.736 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=79.604 | | 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)=-6851.704 E(kin)=6611.925 temperature=375.645 | | Etotal =-13463.630 grad(E)=30.031 E(BOND)=2225.051 E(ANGL)=1835.074 | | E(DIHE)=2900.620 E(IMPR)=321.222 E(VDW )=596.074 E(ELEC)=-21424.323 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=69.031 | | 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)=30.993 E(kin)=39.020 temperature=2.217 | | Etotal =40.644 grad(E)=0.221 E(BOND)=40.726 E(ANGL)=33.825 | | E(DIHE)=8.592 E(IMPR)=9.028 E(VDW )=28.907 E(ELEC)=47.746 | | E(HARM)=0.000 E(CDIH)=2.739 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6679.160 E(kin)=6625.594 temperature=376.421 | | Etotal =-13304.754 grad(E)=30.236 E(BOND)=2246.890 E(ANGL)=1858.896 | | E(DIHE)=2902.649 E(IMPR)=321.431 E(VDW )=570.607 E(ELEC)=-21285.726 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=66.621 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.317 E(kin)=41.355 temperature=2.350 | | Etotal =163.196 grad(E)=0.279 E(BOND)=51.527 E(ANGL)=43.007 | | E(DIHE)=12.065 E(IMPR)=17.383 E(VDW )=58.386 E(ELEC)=120.758 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6867.264 E(kin)=6606.326 temperature=375.326 | | Etotal =-13473.589 grad(E)=29.887 E(BOND)=2163.956 E(ANGL)=1803.048 | | E(DIHE)=2912.732 E(IMPR)=323.956 E(VDW )=549.557 E(ELEC)=-21313.272 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=71.503 | | 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)=-6906.379 E(kin)=6599.827 temperature=374.957 | | Etotal =-13506.205 grad(E)=29.980 E(BOND)=2222.763 E(ANGL)=1826.585 | | E(DIHE)=2911.903 E(IMPR)=326.334 E(VDW )=616.223 E(ELEC)=-21486.878 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=65.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.438 E(kin)=35.385 temperature=2.010 | | Etotal =39.350 grad(E)=0.236 E(BOND)=37.684 E(ANGL)=32.221 | | E(DIHE)=9.594 E(IMPR)=9.217 E(VDW )=34.380 E(ELEC)=61.640 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6735.965 E(kin)=6619.152 temperature=376.055 | | Etotal =-13355.117 grad(E)=30.172 E(BOND)=2240.858 E(ANGL)=1850.818 | | E(DIHE)=2904.963 E(IMPR)=322.657 E(VDW )=582.011 E(ELEC)=-21336.014 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=66.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.882 E(kin)=41.476 temperature=2.356 | | Etotal =167.246 grad(E)=0.291 E(BOND)=49.552 E(ANGL)=42.925 | | E(DIHE)=12.175 E(IMPR)=15.886 E(VDW )=56.941 E(ELEC)=139.547 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=5.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.01346 0.02343 -0.00008 ang. mom. [amu A/ps] : 25867.24657 -32572.66891 -17696.55799 kin. ener. [Kcal/mol] : 0.25763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7120.735 E(kin)=6212.928 temperature=352.976 | | Etotal =-13333.663 grad(E)=29.805 E(BOND)=2125.669 E(ANGL)=1851.679 | | E(DIHE)=2912.732 E(IMPR)=453.538 E(VDW )=549.557 E(ELEC)=-21313.272 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=71.503 | | 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 771506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7755.677 E(kin)=6094.140 temperature=346.228 | | Etotal =-13849.818 grad(E)=29.406 E(BOND)=2134.207 E(ANGL)=1731.731 | | E(DIHE)=2884.962 E(IMPR)=291.788 E(VDW )=627.716 E(ELEC)=-21608.803 | | E(HARM)=0.000 E(CDIH)=18.331 E(NCS )=0.000 E(NOE )=70.252 | | 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)=-7485.839 E(kin)=6237.170 temperature=354.354 | | Etotal =-13723.009 grad(E)=29.375 E(BOND)=2188.764 E(ANGL)=1738.914 | | E(DIHE)=2907.070 E(IMPR)=323.261 E(VDW )=611.493 E(ELEC)=-21571.855 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=66.059 | | 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)=206.224 E(kin)=55.282 temperature=3.141 | | Etotal =190.316 grad(E)=0.300 E(BOND)=66.279 E(ANGL)=43.687 | | E(DIHE)=9.378 E(IMPR)=40.335 E(VDW )=38.814 E(ELEC)=137.467 | | E(HARM)=0.000 E(CDIH)=2.784 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 | ------------------------------------------------------------------------------- NBONDS: found 771695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7758.149 E(kin)=6190.286 temperature=351.690 | | Etotal =-13948.435 grad(E)=29.037 E(BOND)=2123.725 E(ANGL)=1712.669 | | E(DIHE)=2894.986 E(IMPR)=320.630 E(VDW )=661.923 E(ELEC)=-21741.679 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=66.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7749.267 E(kin)=6162.240 temperature=350.097 | | Etotal =-13911.506 grad(E)=29.069 E(BOND)=2166.410 E(ANGL)=1712.774 | | E(DIHE)=2901.177 E(IMPR)=319.663 E(VDW )=677.580 E(ELEC)=-21771.255 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=69.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.255 E(kin)=35.956 temperature=2.043 | | Etotal =37.018 grad(E)=0.260 E(BOND)=60.200 E(ANGL)=27.371 | | E(DIHE)=7.224 E(IMPR)=13.572 E(VDW )=29.114 E(ELEC)=68.306 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=5.055 | | 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)=-7617.553 E(kin)=6199.705 temperature=352.225 | | Etotal =-13817.258 grad(E)=29.222 E(BOND)=2177.587 E(ANGL)=1725.844 | | E(DIHE)=2904.123 E(IMPR)=321.462 E(VDW )=644.537 E(ELEC)=-21671.555 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=67.743 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.588 E(kin)=59.817 temperature=3.398 | | Etotal =166.367 grad(E)=0.320 E(BOND)=64.291 E(ANGL)=38.726 | | E(DIHE)=8.874 E(IMPR)=30.147 E(VDW )=47.634 E(ELEC)=147.382 | | E(HARM)=0.000 E(CDIH)=2.814 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 773314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7879.800 E(kin)=6156.500 temperature=349.770 | | Etotal =-14036.300 grad(E)=28.823 E(BOND)=2090.697 E(ANGL)=1680.295 | | E(DIHE)=2891.522 E(IMPR)=318.276 E(VDW )=673.057 E(ELEC)=-21776.805 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=78.620 | | 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)=-7860.172 E(kin)=6173.611 temperature=350.743 | | Etotal =-14033.783 grad(E)=28.971 E(BOND)=2145.709 E(ANGL)=1670.191 | | E(DIHE)=2888.300 E(IMPR)=316.979 E(VDW )=677.462 E(ELEC)=-21808.934 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=63.050 | | 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)=55.439 E(kin)=41.618 temperature=2.364 | | Etotal =57.889 grad(E)=0.200 E(BOND)=59.949 E(ANGL)=29.446 | | E(DIHE)=10.403 E(IMPR)=18.483 E(VDW )=12.857 E(ELEC)=49.169 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7698.426 E(kin)=6191.007 temperature=351.731 | | Etotal =-13889.433 grad(E)=29.139 E(BOND)=2166.961 E(ANGL)=1707.293 | | E(DIHE)=2898.849 E(IMPR)=319.968 E(VDW )=655.512 E(ELEC)=-21717.348 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=66.179 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.674 E(kin)=55.804 temperature=3.170 | | Etotal =173.169 grad(E)=0.309 E(BOND)=64.648 E(ANGL)=44.465 | | E(DIHE)=12.009 E(IMPR)=26.911 E(VDW )=42.528 E(ELEC)=139.574 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7973.124 E(kin)=6183.616 temperature=351.311 | | Etotal =-14156.740 grad(E)=28.676 E(BOND)=2035.069 E(ANGL)=1678.837 | | E(DIHE)=2903.689 E(IMPR)=310.825 E(VDW )=692.325 E(ELEC)=-21837.413 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7896.721 E(kin)=6173.028 temperature=350.709 | | Etotal =-14069.749 grad(E)=28.937 E(BOND)=2146.620 E(ANGL)=1687.947 | | E(DIHE)=2902.419 E(IMPR)=310.519 E(VDW )=693.307 E(ELEC)=-21886.999 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=64.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.607 E(kin)=34.644 temperature=1.968 | | Etotal =54.152 grad(E)=0.139 E(BOND)=57.945 E(ANGL)=18.699 | | E(DIHE)=5.586 E(IMPR)=13.244 E(VDW )=18.963 E(ELEC)=54.281 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=9.600 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7748.000 E(kin)=6186.512 temperature=351.476 | | Etotal =-13934.512 grad(E)=29.088 E(BOND)=2161.876 E(ANGL)=1702.456 | | E(DIHE)=2899.741 E(IMPR)=317.606 E(VDW )=664.960 E(ELEC)=-21759.761 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=65.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.981 E(kin)=51.925 temperature=2.950 | | Etotal =171.231 grad(E)=0.290 E(BOND)=63.652 E(ANGL)=40.502 | | E(DIHE)=10.879 E(IMPR)=24.571 E(VDW )=41.403 E(ELEC)=144.027 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=6.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.01780 0.00528 0.03738 ang. mom. [amu A/ps] : 78566.17997-162545.28711 3591.80497 kin. ener. [Kcal/mol] : 0.61457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8171.761 E(kin)=5846.316 temperature=332.148 | | Etotal =-14018.077 grad(E)=28.702 E(BOND)=2000.786 E(ANGL)=1727.453 | | E(DIHE)=2903.689 E(IMPR)=435.155 E(VDW )=692.325 E(ELEC)=-21837.413 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8846.532 E(kin)=5716.454 temperature=324.770 | | Etotal =-14562.985 grad(E)=28.029 E(BOND)=1988.344 E(ANGL)=1563.285 | | E(DIHE)=2886.400 E(IMPR)=305.981 E(VDW )=790.364 E(ELEC)=-22180.973 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=72.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8602.567 E(kin)=5801.134 temperature=329.581 | | Etotal =-14403.700 grad(E)=28.057 E(BOND)=2068.406 E(ANGL)=1599.827 | | E(DIHE)=2901.003 E(IMPR)=325.169 E(VDW )=714.066 E(ELEC)=-22087.026 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=62.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.032 E(kin)=61.936 temperature=3.519 | | Etotal =140.856 grad(E)=0.273 E(BOND)=59.638 E(ANGL)=51.595 | | E(DIHE)=8.210 E(IMPR)=32.060 E(VDW )=30.699 E(ELEC)=95.395 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=7.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8883.155 E(kin)=5696.625 temperature=323.643 | | Etotal =-14579.780 grad(E)=28.016 E(BOND)=1962.038 E(ANGL)=1631.426 | | E(DIHE)=2887.400 E(IMPR)=299.678 E(VDW )=860.773 E(ELEC)=-22290.829 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=58.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8883.196 E(kin)=5725.068 temperature=325.259 | | Etotal =-14608.265 grad(E)=27.716 E(BOND)=2035.659 E(ANGL)=1563.091 | | E(DIHE)=2886.822 E(IMPR)=304.175 E(VDW )=829.811 E(ELEC)=-22300.248 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=59.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.239 E(kin)=35.042 temperature=1.991 | | Etotal =36.098 grad(E)=0.229 E(BOND)=63.383 E(ANGL)=31.024 | | E(DIHE)=12.389 E(IMPR)=13.045 E(VDW )=35.029 E(ELEC)=61.695 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=5.240 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8742.882 E(kin)=5763.101 temperature=327.420 | | Etotal =-14505.983 grad(E)=27.887 E(BOND)=2052.032 E(ANGL)=1581.459 | | E(DIHE)=2893.913 E(IMPR)=314.672 E(VDW )=771.938 E(ELEC)=-22193.637 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=61.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.423 E(kin)=63.075 temperature=3.584 | | Etotal =145.029 grad(E)=0.304 E(BOND)=63.680 E(ANGL)=46.364 | | E(DIHE)=12.677 E(IMPR)=26.631 E(VDW )=66.588 E(ELEC)=133.488 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8888.068 E(kin)=5723.089 temperature=325.147 | | Etotal =-14611.157 grad(E)=27.860 E(BOND)=1976.033 E(ANGL)=1578.485 | | E(DIHE)=2869.709 E(IMPR)=280.563 E(VDW )=831.041 E(ELEC)=-22246.025 | | E(HARM)=0.000 E(CDIH)=23.599 E(NCS )=0.000 E(NOE )=75.438 | | 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)=-8880.186 E(kin)=5721.768 temperature=325.072 | | Etotal =-14601.954 grad(E)=27.688 E(BOND)=2035.822 E(ANGL)=1578.291 | | E(DIHE)=2879.807 E(IMPR)=308.989 E(VDW )=836.341 E(ELEC)=-22324.176 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=66.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.737 E(kin)=41.842 temperature=2.377 | | Etotal =46.430 grad(E)=0.371 E(BOND)=52.413 E(ANGL)=30.756 | | E(DIHE)=7.731 E(IMPR)=16.125 E(VDW )=19.519 E(ELEC)=49.644 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=4.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8788.650 E(kin)=5749.323 temperature=326.637 | | Etotal =-14537.973 grad(E)=27.820 E(BOND)=2046.629 E(ANGL)=1580.403 | | E(DIHE)=2889.211 E(IMPR)=312.778 E(VDW )=793.406 E(ELEC)=-22237.150 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=62.956 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.009 E(kin)=60.130 temperature=3.416 | | Etotal =129.567 grad(E)=0.341 E(BOND)=60.643 E(ANGL)=41.841 | | E(DIHE)=13.087 E(IMPR)=23.804 E(VDW )=63.283 E(ELEC)=128.404 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=6.327 | | 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 775312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8876.902 E(kin)=5772.258 temperature=327.940 | | Etotal =-14649.160 grad(E)=27.265 E(BOND)=1924.877 E(ANGL)=1559.874 | | E(DIHE)=2926.336 E(IMPR)=315.176 E(VDW )=726.133 E(ELEC)=-22181.298 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=69.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8912.955 E(kin)=5718.624 temperature=324.893 | | Etotal =-14631.579 grad(E)=27.675 E(BOND)=2037.444 E(ANGL)=1570.395 | | E(DIHE)=2901.861 E(IMPR)=300.730 E(VDW )=782.810 E(ELEC)=-22301.904 | | E(HARM)=0.000 E(CDIH)=13.173 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)=14.415 E(kin)=36.890 temperature=2.096 | | Etotal =40.960 grad(E)=0.308 E(BOND)=55.622 E(ANGL)=35.544 | | E(DIHE)=17.518 E(IMPR)=12.895 E(VDW )=29.902 E(ELEC)=51.250 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=7.511 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8819.726 E(kin)=5741.649 temperature=326.201 | | Etotal =-14561.375 grad(E)=27.784 E(BOND)=2044.333 E(ANGL)=1577.901 | | E(DIHE)=2892.373 E(IMPR)=309.766 E(VDW )=790.757 E(ELEC)=-22253.339 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=63.195 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.304 E(kin)=56.821 temperature=3.228 | | Etotal =121.050 grad(E)=0.339 E(BOND)=59.560 E(ANGL)=40.591 | | E(DIHE)=15.336 E(IMPR)=22.221 E(VDW )=56.992 E(ELEC)=117.510 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=6.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.04466 -0.01131 0.03622 ang. mom. [amu A/ps] : -76217.37202-165428.79345 145059.01098 kin. ener. [Kcal/mol] : 1.21182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9278.365 E(kin)=5233.293 temperature=297.320 | | Etotal =-14511.658 grad(E)=27.373 E(BOND)=1892.924 E(ANGL)=1606.179 | | E(DIHE)=2926.336 E(IMPR)=438.326 E(VDW )=726.133 E(ELEC)=-22181.298 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=69.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9769.525 E(kin)=5317.283 temperature=302.092 | | Etotal =-15086.808 grad(E)=26.347 E(BOND)=1846.680 E(ANGL)=1459.021 | | E(DIHE)=2876.510 E(IMPR)=287.394 E(VDW )=791.539 E(ELEC)=-22438.861 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=75.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9586.764 E(kin)=5341.576 temperature=303.472 | | Etotal =-14928.341 grad(E)=26.637 E(BOND)=1928.791 E(ANGL)=1515.617 | | E(DIHE)=2897.512 E(IMPR)=304.684 E(VDW )=777.941 E(ELEC)=-22436.860 | | E(HARM)=0.000 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=70.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.772 E(kin)=43.464 temperature=2.469 | | Etotal =136.351 grad(E)=0.230 E(BOND)=56.229 E(ANGL)=34.900 | | E(DIHE)=17.191 E(IMPR)=30.954 E(VDW )=36.646 E(ELEC)=92.267 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9856.722 E(kin)=5269.160 temperature=299.358 | | Etotal =-15125.882 grad(E)=26.209 E(BOND)=1867.583 E(ANGL)=1474.032 | | E(DIHE)=2889.396 E(IMPR)=280.636 E(VDW )=943.562 E(ELEC)=-22662.461 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=71.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9856.053 E(kin)=5289.639 temperature=300.521 | | Etotal =-15145.691 grad(E)=26.333 E(BOND)=1909.029 E(ANGL)=1479.987 | | E(DIHE)=2890.014 E(IMPR)=293.697 E(VDW )=861.971 E(ELEC)=-22658.366 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=66.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.371 E(kin)=38.361 temperature=2.179 | | Etotal =54.057 grad(E)=0.162 E(BOND)=47.706 E(ANGL)=29.014 | | E(DIHE)=9.690 E(IMPR)=13.691 E(VDW )=65.604 E(ELEC)=94.176 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9721.408 E(kin)=5315.607 temperature=301.997 | | Etotal =-15037.016 grad(E)=26.485 E(BOND)=1918.910 E(ANGL)=1497.802 | | E(DIHE)=2893.763 E(IMPR)=299.191 E(VDW )=819.956 E(ELEC)=-22547.613 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=68.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.923 E(kin)=48.525 temperature=2.757 | | Etotal =150.224 grad(E)=0.250 E(BOND)=53.070 E(ANGL)=36.706 | | E(DIHE)=14.449 E(IMPR)=24.556 E(VDW )=67.740 E(ELEC)=144.766 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=7.030 | | 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 776945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9916.300 E(kin)=5296.688 temperature=300.922 | | Etotal =-15212.988 grad(E)=26.506 E(BOND)=1847.103 E(ANGL)=1474.626 | | E(DIHE)=2911.962 E(IMPR)=262.219 E(VDW )=899.561 E(ELEC)=-22687.575 | | E(HARM)=0.000 E(CDIH)=21.889 E(NCS )=0.000 E(NOE )=57.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9886.743 E(kin)=5289.900 temperature=300.536 | | Etotal =-15176.643 grad(E)=26.333 E(BOND)=1900.136 E(ANGL)=1460.976 | | E(DIHE)=2898.626 E(IMPR)=283.206 E(VDW )=934.632 E(ELEC)=-22733.781 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=66.553 | | 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)=21.276 E(kin)=40.830 temperature=2.320 | | Etotal =43.110 grad(E)=0.236 E(BOND)=49.175 E(ANGL)=27.078 | | E(DIHE)=7.548 E(IMPR)=8.846 E(VDW )=18.614 E(ELEC)=46.472 | | E(HARM)=0.000 E(CDIH)=2.716 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 150 steps ----------------------------- | E(kin)+E(total)=-9776.520 E(kin)=5307.038 temperature=301.510 | | Etotal =-15083.558 grad(E)=26.434 E(BOND)=1912.652 E(ANGL)=1485.527 | | E(DIHE)=2895.384 E(IMPR)=293.862 E(VDW )=858.181 E(ELEC)=-22609.669 | | E(HARM)=0.000 E(CDIH)=12.834 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 150 steps ----------------------- | E(kin)+E(total)=166.754 E(kin)=47.669 temperature=2.708 | | Etotal =141.410 grad(E)=0.256 E(BOND)=52.555 E(ANGL)=38.000 | | E(DIHE)=12.784 E(IMPR)=22.019 E(VDW )=78.083 E(ELEC)=149.644 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9962.152 E(kin)=5301.882 temperature=301.217 | | Etotal =-15264.033 grad(E)=26.381 E(BOND)=1822.646 E(ANGL)=1503.051 | | E(DIHE)=2905.161 E(IMPR)=260.824 E(VDW )=688.969 E(ELEC)=-22519.468 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=61.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9938.336 E(kin)=5286.644 temperature=300.351 | | Etotal =-15224.980 grad(E)=26.251 E(BOND)=1889.649 E(ANGL)=1443.552 | | E(DIHE)=2916.990 E(IMPR)=290.595 E(VDW )=819.386 E(ELEC)=-22658.057 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=58.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.859 E(kin)=36.455 temperature=2.071 | | Etotal =38.872 grad(E)=0.245 E(BOND)=50.751 E(ANGL)=28.824 | | E(DIHE)=7.559 E(IMPR)=16.090 E(VDW )=71.652 E(ELEC)=76.040 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=2.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9816.974 E(kin)=5301.940 temperature=301.220 | | Etotal =-15118.914 grad(E)=26.388 E(BOND)=1906.901 E(ANGL)=1475.033 | | E(DIHE)=2900.786 E(IMPR)=293.045 E(VDW )=848.483 E(ELEC)=-22621.766 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=65.298 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.686 E(kin)=45.984 temperature=2.612 | | Etotal =138.294 grad(E)=0.265 E(BOND)=53.053 E(ANGL)=40.262 | | E(DIHE)=14.979 E(IMPR)=20.745 E(VDW )=78.348 E(ELEC)=136.673 | | E(HARM)=0.000 E(CDIH)=3.794 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.04347 -0.06961 0.00389 ang. mom. [amu A/ps] : 11638.34963 341350.06763-187606.17603 kin. ener. [Kcal/mol] : 2.38180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10332.561 E(kin)=4831.306 temperature=274.482 | | Etotal =-15163.867 grad(E)=26.565 E(BOND)=1792.835 E(ANGL)=1549.817 | | E(DIHE)=2905.161 E(IMPR)=344.034 E(VDW )=688.969 E(ELEC)=-22519.468 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=61.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10799.063 E(kin)=4881.592 temperature=277.339 | | Etotal =-15680.655 grad(E)=25.664 E(BOND)=1752.754 E(ANGL)=1361.754 | | E(DIHE)=2911.100 E(IMPR)=256.617 E(VDW )=885.942 E(ELEC)=-22932.800 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=68.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10594.203 E(kin)=4898.364 temperature=278.292 | | Etotal =-15492.567 grad(E)=25.941 E(BOND)=1811.084 E(ANGL)=1398.123 | | E(DIHE)=2917.909 E(IMPR)=276.725 E(VDW )=764.041 E(ELEC)=-22735.390 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=60.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.612 E(kin)=33.179 temperature=1.885 | | Etotal =130.067 grad(E)=0.217 E(BOND)=39.996 E(ANGL)=37.696 | | E(DIHE)=7.029 E(IMPR)=21.144 E(VDW )=74.363 E(ELEC)=159.310 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10904.080 E(kin)=4879.374 temperature=277.213 | | Etotal =-15783.454 grad(E)=25.394 E(BOND)=1727.694 E(ANGL)=1378.861 | | E(DIHE)=2893.975 E(IMPR)=255.506 E(VDW )=919.305 E(ELEC)=-23033.291 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=66.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10866.068 E(kin)=4853.147 temperature=275.723 | | Etotal =-15719.216 grad(E)=25.579 E(BOND)=1785.692 E(ANGL)=1370.905 | | E(DIHE)=2911.776 E(IMPR)=257.608 E(VDW )=950.924 E(ELEC)=-23072.800 | | E(HARM)=0.000 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=66.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.053 E(kin)=33.346 temperature=1.895 | | Etotal =38.467 grad(E)=0.203 E(BOND)=38.612 E(ANGL)=23.425 | | E(DIHE)=8.934 E(IMPR)=9.615 E(VDW )=39.025 E(ELEC)=57.766 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10730.136 E(kin)=4875.756 temperature=277.007 | | Etotal =-15605.892 grad(E)=25.760 E(BOND)=1798.388 E(ANGL)=1384.514 | | E(DIHE)=2914.842 E(IMPR)=267.167 E(VDW )=857.482 E(ELEC)=-22904.095 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=63.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.498 E(kin)=40.219 temperature=2.285 | | Etotal =148.462 grad(E)=0.277 E(BOND)=41.309 E(ANGL)=34.206 | | E(DIHE)=8.603 E(IMPR)=19.003 E(VDW )=110.715 E(ELEC)=206.929 | | E(HARM)=0.000 E(CDIH)=3.252 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 | ------------------------------------------------------------------------------- NBONDS: found 784810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10999.777 E(kin)=4838.099 temperature=274.868 | | Etotal =-15837.876 grad(E)=25.486 E(BOND)=1757.744 E(ANGL)=1332.527 | | E(DIHE)=2902.317 E(IMPR)=269.988 E(VDW )=944.598 E(ELEC)=-23126.167 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=65.584 | | 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)=-10985.714 E(kin)=4851.444 temperature=275.626 | | Etotal =-15837.158 grad(E)=25.397 E(BOND)=1778.496 E(ANGL)=1355.162 | | E(DIHE)=2901.167 E(IMPR)=261.831 E(VDW )=913.212 E(ELEC)=-23121.978 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=63.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.498 E(kin)=28.081 temperature=1.595 | | Etotal =35.924 grad(E)=0.167 E(BOND)=29.078 E(ANGL)=21.419 | | E(DIHE)=7.574 E(IMPR)=10.625 E(VDW )=13.980 E(ELEC)=36.606 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=6.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10815.329 E(kin)=4867.652 temperature=276.547 | | Etotal =-15682.981 grad(E)=25.639 E(BOND)=1791.758 E(ANGL)=1374.730 | | E(DIHE)=2910.284 E(IMPR)=265.388 E(VDW )=876.059 E(ELEC)=-22976.723 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=63.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.696 E(kin)=38.374 temperature=2.180 | | Etotal =164.346 grad(E)=0.300 E(BOND)=38.825 E(ANGL)=33.533 | | E(DIHE)=10.489 E(IMPR)=16.873 E(VDW )=94.484 E(ELEC)=198.854 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11112.447 E(kin)=4838.265 temperature=274.877 | | Etotal =-15950.712 grad(E)=25.512 E(BOND)=1754.184 E(ANGL)=1341.228 | | E(DIHE)=2893.182 E(IMPR)=282.500 E(VDW )=985.198 E(ELEC)=-23289.181 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11030.068 E(kin)=4855.357 temperature=275.848 | | Etotal =-15885.425 grad(E)=25.365 E(BOND)=1776.960 E(ANGL)=1360.826 | | E(DIHE)=2897.656 E(IMPR)=261.251 E(VDW )=959.724 E(ELEC)=-23219.566 | | E(HARM)=0.000 E(CDIH)=10.799 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)=33.998 E(kin)=37.681 temperature=2.141 | | Etotal =56.196 grad(E)=0.198 E(BOND)=39.770 E(ANGL)=24.324 | | E(DIHE)=6.085 E(IMPR)=12.030 E(VDW )=15.649 E(ELEC)=50.403 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=9.449 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10869.013 E(kin)=4864.578 temperature=276.372 | | Etotal =-15733.592 grad(E)=25.570 E(BOND)=1788.058 E(ANGL)=1371.254 | | E(DIHE)=2907.127 E(IMPR)=264.354 E(VDW )=896.975 E(ELEC)=-23037.434 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=64.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.795 E(kin)=38.571 temperature=2.191 | | Etotal =169.503 grad(E)=0.302 E(BOND)=39.586 E(ANGL)=32.054 | | E(DIHE)=11.030 E(IMPR)=15.903 E(VDW )=89.828 E(ELEC)=203.346 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=7.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.00699 0.01572 0.00662 ang. mom. [amu A/ps] : -90118.18587-108195.51388 -47560.18414 kin. ener. [Kcal/mol] : 0.11987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11425.509 E(kin)=4417.443 temperature=250.969 | | Etotal =-15842.952 grad(E)=25.865 E(BOND)=1726.849 E(ANGL)=1384.787 | | E(DIHE)=2893.182 E(IMPR)=374.035 E(VDW )=985.198 E(ELEC)=-23289.181 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11927.275 E(kin)=4413.792 temperature=250.762 | | Etotal =-16341.067 grad(E)=24.933 E(BOND)=1711.999 E(ANGL)=1312.736 | | E(DIHE)=2900.345 E(IMPR)=248.260 E(VDW )=1018.608 E(ELEC)=-23615.658 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=66.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11719.842 E(kin)=4461.634 temperature=253.480 | | Etotal =-16181.476 grad(E)=25.127 E(BOND)=1743.451 E(ANGL)=1304.895 | | E(DIHE)=2908.526 E(IMPR)=271.178 E(VDW )=1005.412 E(ELEC)=-23493.507 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=66.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.695 E(kin)=29.764 temperature=1.691 | | Etotal =141.092 grad(E)=0.240 E(BOND)=34.589 E(ANGL)=35.756 | | E(DIHE)=8.250 E(IMPR)=24.686 E(VDW )=17.594 E(ELEC)=93.199 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12071.432 E(kin)=4432.242 temperature=251.810 | | Etotal =-16503.675 grad(E)=24.609 E(BOND)=1686.022 E(ANGL)=1278.920 | | E(DIHE)=2895.602 E(IMPR)=257.456 E(VDW )=1047.949 E(ELEC)=-23743.436 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=65.327 | | 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)=-12001.940 E(kin)=4418.237 temperature=251.014 | | Etotal =-16420.177 grad(E)=24.732 E(BOND)=1717.780 E(ANGL)=1277.403 | | E(DIHE)=2902.313 E(IMPR)=260.276 E(VDW )=1055.292 E(ELEC)=-23711.818 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=67.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.030 E(kin)=17.340 temperature=0.985 | | Etotal =41.609 grad(E)=0.101 E(BOND)=26.690 E(ANGL)=18.486 | | E(DIHE)=9.075 E(IMPR)=13.563 E(VDW )=31.108 E(ELEC)=43.074 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11860.891 E(kin)=4439.936 temperature=252.247 | | Etotal =-16300.827 grad(E)=24.929 E(BOND)=1730.615 E(ANGL)=1291.149 | | E(DIHE)=2905.420 E(IMPR)=265.727 E(VDW )=1030.352 E(ELEC)=-23602.662 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=66.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.802 E(kin)=32.621 temperature=1.853 | | Etotal =158.315 grad(E)=0.270 E(BOND)=33.453 E(ANGL)=31.608 | | E(DIHE)=9.212 E(IMPR)=20.649 E(VDW )=35.505 E(ELEC)=131.094 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12199.113 E(kin)=4399.242 temperature=249.935 | | Etotal =-16598.356 grad(E)=24.701 E(BOND)=1669.379 E(ANGL)=1275.903 | | E(DIHE)=2891.545 E(IMPR)=241.761 E(VDW )=1053.845 E(ELEC)=-23814.118 | | E(HARM)=0.000 E(CDIH)=11.414 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)=-12109.925 E(kin)=4415.941 temperature=250.884 | | Etotal =-16525.866 grad(E)=24.594 E(BOND)=1698.523 E(ANGL)=1268.703 | | E(DIHE)=2896.234 E(IMPR)=249.699 E(VDW )=1055.616 E(ELEC)=-23771.541 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=64.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.460 E(kin)=26.968 temperature=1.532 | | Etotal =48.095 grad(E)=0.108 E(BOND)=36.083 E(ANGL)=18.093 | | E(DIHE)=4.980 E(IMPR)=11.434 E(VDW )=24.473 E(ELEC)=31.060 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11943.902 E(kin)=4431.938 temperature=251.793 | | Etotal =-16375.840 grad(E)=24.817 E(BOND)=1719.918 E(ANGL)=1283.667 | | E(DIHE)=2902.358 E(IMPR)=260.384 E(VDW )=1038.774 E(ELEC)=-23658.955 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=66.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.015 E(kin)=32.860 temperature=1.867 | | Etotal =169.511 grad(E)=0.278 E(BOND)=37.536 E(ANGL)=29.785 | | E(DIHE)=9.143 E(IMPR)=19.620 E(VDW )=34.379 E(ELEC)=134.597 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12127.461 E(kin)=4391.887 temperature=249.517 | | Etotal =-16519.348 grad(E)=24.600 E(BOND)=1664.032 E(ANGL)=1279.734 | | E(DIHE)=2920.776 E(IMPR)=254.040 E(VDW )=1061.843 E(ELEC)=-23769.263 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=58.151 | | 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)=-12159.692 E(kin)=4390.672 temperature=249.448 | | Etotal =-16550.363 grad(E)=24.522 E(BOND)=1701.827 E(ANGL)=1273.122 | | E(DIHE)=2900.168 E(IMPR)=248.348 E(VDW )=1059.984 E(ELEC)=-23808.358 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=64.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.255 E(kin)=20.851 temperature=1.185 | | Etotal =32.378 grad(E)=0.099 E(BOND)=23.387 E(ANGL)=14.969 | | E(DIHE)=7.023 E(IMPR)=10.806 E(VDW )=24.275 E(ELEC)=38.823 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11997.850 E(kin)=4421.621 temperature=251.206 | | Etotal =-16419.471 grad(E)=24.744 E(BOND)=1715.395 E(ANGL)=1281.031 | | E(DIHE)=2901.810 E(IMPR)=257.375 E(VDW )=1044.076 E(ELEC)=-23696.306 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=65.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.800 E(kin)=35.183 temperature=1.999 | | Etotal =165.902 grad(E)=0.277 E(BOND)=35.423 E(ANGL)=27.243 | | E(DIHE)=8.713 E(IMPR)=18.576 E(VDW )=33.438 E(ELEC)=134.719 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.00303 -0.00017 0.00321 ang. mom. [amu A/ps] : 159868.04897 301055.11798 41820.65276 kin. ener. [Kcal/mol] : 0.00689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12439.363 E(kin)=3982.826 temperature=226.277 | | Etotal =-16422.188 grad(E)=25.193 E(BOND)=1635.665 E(ANGL)=1322.067 | | E(DIHE)=2920.776 E(IMPR)=337.233 E(VDW )=1061.843 E(ELEC)=-23769.263 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=58.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13053.541 E(kin)=3929.482 temperature=223.246 | | Etotal =-16983.023 grad(E)=24.123 E(BOND)=1590.392 E(ANGL)=1174.495 | | E(DIHE)=2892.994 E(IMPR)=240.198 E(VDW )=1012.646 E(ELEC)=-23969.481 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=63.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12822.669 E(kin)=4034.361 temperature=229.205 | | Etotal =-16857.030 grad(E)=24.123 E(BOND)=1628.768 E(ANGL)=1194.130 | | E(DIHE)=2906.868 E(IMPR)=244.683 E(VDW )=1011.822 E(ELEC)=-23916.135 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=63.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.653 E(kin)=40.193 temperature=2.283 | | Etotal =155.458 grad(E)=0.327 E(BOND)=41.608 E(ANGL)=40.237 | | E(DIHE)=7.013 E(IMPR)=13.797 E(VDW )=20.878 E(ELEC)=71.454 | | E(HARM)=0.000 E(CDIH)=2.646 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 | ------------------------------------------------------------------------------- NBONDS: found 797836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13116.970 E(kin)=3967.666 temperature=225.416 | | Etotal =-17084.636 grad(E)=23.679 E(BOND)=1584.418 E(ANGL)=1163.849 | | E(DIHE)=2904.946 E(IMPR)=233.163 E(VDW )=1111.957 E(ELEC)=-24153.802 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=62.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13071.189 E(kin)=3968.428 temperature=225.459 | | Etotal =-17039.617 grad(E)=23.764 E(BOND)=1601.784 E(ANGL)=1153.331 | | E(DIHE)=2902.475 E(IMPR)=238.009 E(VDW )=1088.390 E(ELEC)=-24101.580 | | E(HARM)=0.000 E(CDIH)=12.404 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)=28.666 E(kin)=18.458 temperature=1.049 | | Etotal =36.542 grad(E)=0.142 E(BOND)=29.419 E(ANGL)=20.366 | | E(DIHE)=5.234 E(IMPR)=7.425 E(VDW )=42.472 E(ELEC)=66.601 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=4.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12946.929 E(kin)=4001.395 temperature=227.332 | | Etotal =-16948.324 grad(E)=23.943 E(BOND)=1615.276 E(ANGL)=1173.730 | | E(DIHE)=2904.672 E(IMPR)=241.346 E(VDW )=1050.106 E(ELEC)=-24008.857 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=64.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.916 E(kin)=45.441 temperature=2.582 | | Etotal =145.209 grad(E)=0.309 E(BOND)=38.476 E(ANGL)=37.855 | | E(DIHE)=6.566 E(IMPR)=11.571 E(VDW )=50.848 E(ELEC)=115.620 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=4.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13152.996 E(kin)=3992.739 temperature=226.840 | | Etotal =-17145.735 grad(E)=23.669 E(BOND)=1571.619 E(ANGL)=1139.810 | | E(DIHE)=2897.022 E(IMPR)=230.239 E(VDW )=1055.981 E(ELEC)=-24119.164 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=66.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13110.365 E(kin)=3965.555 temperature=225.296 | | Etotal =-17075.921 grad(E)=23.694 E(BOND)=1611.398 E(ANGL)=1142.057 | | E(DIHE)=2901.755 E(IMPR)=239.114 E(VDW )=1104.394 E(ELEC)=-24148.916 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=65.001 | | 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)=15.371 E(kin)=16.405 temperature=0.932 | | Etotal =27.618 grad(E)=0.112 E(BOND)=28.482 E(ANGL)=17.743 | | E(DIHE)=6.544 E(IMPR)=8.265 E(VDW )=33.780 E(ELEC)=29.699 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13001.408 E(kin)=3989.448 temperature=226.653 | | Etotal =-16990.856 grad(E)=23.860 E(BOND)=1613.983 E(ANGL)=1163.172 | | E(DIHE)=2903.699 E(IMPR)=240.602 E(VDW )=1068.202 E(ELEC)=-24055.544 | | E(HARM)=0.000 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=64.678 | | 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)=168.286 E(kin)=41.854 temperature=2.378 | | Etotal =133.901 grad(E)=0.286 E(BOND)=35.506 E(ANGL)=35.822 | | E(DIHE)=6.701 E(IMPR)=10.636 E(VDW )=52.526 E(ELEC)=116.470 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=4.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13165.519 E(kin)=3963.652 temperature=225.188 | | Etotal =-17129.171 grad(E)=23.705 E(BOND)=1586.354 E(ANGL)=1155.981 | | E(DIHE)=2905.235 E(IMPR)=236.357 E(VDW )=1139.294 E(ELEC)=-24230.573 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=65.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13144.861 E(kin)=3961.126 temperature=225.044 | | Etotal =-17105.987 grad(E)=23.638 E(BOND)=1610.465 E(ANGL)=1153.053 | | E(DIHE)=2900.332 E(IMPR)=229.622 E(VDW )=1122.010 E(ELEC)=-24195.368 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=63.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.798 E(kin)=26.976 temperature=1.533 | | Etotal =37.892 grad(E)=0.100 E(BOND)=31.057 E(ANGL)=19.268 | | E(DIHE)=5.419 E(IMPR)=6.298 E(VDW )=35.024 E(ELEC)=56.168 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13037.271 E(kin)=3982.368 temperature=226.251 | | Etotal =-17019.639 grad(E)=23.805 E(BOND)=1613.104 E(ANGL)=1160.643 | | E(DIHE)=2902.858 E(IMPR)=237.857 E(VDW )=1081.654 E(ELEC)=-24090.500 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=64.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.124 E(kin)=40.573 temperature=2.305 | | Etotal =127.637 grad(E)=0.270 E(BOND)=34.481 E(ANGL)=32.779 | | E(DIHE)=6.569 E(IMPR)=10.834 E(VDW )=54.026 E(ELEC)=120.948 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=4.357 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.02070 -0.00984 0.02870 ang. mom. [amu A/ps] : -61981.40878 135436.77694 173612.92240 kin. ener. [Kcal/mol] : 0.47600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13644.043 E(kin)=3452.327 temperature=196.138 | | Etotal =-17096.370 grad(E)=23.820 E(BOND)=1561.622 E(ANGL)=1193.444 | | E(DIHE)=2905.235 E(IMPR)=256.427 E(VDW )=1139.294 E(ELEC)=-24230.573 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=65.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14018.777 E(kin)=3552.760 temperature=201.844 | | Etotal =-17571.537 grad(E)=22.420 E(BOND)=1481.633 E(ANGL)=1060.920 | | E(DIHE)=2894.421 E(IMPR)=218.996 E(VDW )=1099.921 E(ELEC)=-24399.203 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=64.113 | | 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)=-13887.862 E(kin)=3567.205 temperature=202.664 | | Etotal =-17455.068 grad(E)=22.842 E(BOND)=1527.198 E(ANGL)=1076.068 | | E(DIHE)=2900.534 E(IMPR)=220.588 E(VDW )=1112.910 E(ELEC)=-24364.131 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=62.474 | | 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)=126.982 E(kin)=39.089 temperature=2.221 | | Etotal =106.661 grad(E)=0.293 E(BOND)=33.481 E(ANGL)=31.529 | | E(DIHE)=3.955 E(IMPR)=10.534 E(VDW )=13.931 E(ELEC)=51.080 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14205.724 E(kin)=3510.457 temperature=199.440 | | Etotal =-17716.181 grad(E)=22.207 E(BOND)=1463.547 E(ANGL)=1022.765 | | E(DIHE)=2899.421 E(IMPR)=212.537 E(VDW )=1233.781 E(ELEC)=-24617.430 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=63.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14105.605 E(kin)=3542.053 temperature=201.235 | | Etotal =-17647.658 grad(E)=22.514 E(BOND)=1510.243 E(ANGL)=1040.815 | | E(DIHE)=2899.969 E(IMPR)=211.828 E(VDW )=1179.129 E(ELEC)=-24556.974 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=60.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.986 E(kin)=26.145 temperature=1.485 | | Etotal =67.439 grad(E)=0.240 E(BOND)=28.990 E(ANGL)=23.187 | | E(DIHE)=8.236 E(IMPR)=5.733 E(VDW )=37.369 E(ELEC)=79.383 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=5.670 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13996.734 E(kin)=3554.629 temperature=201.950 | | Etotal =-17551.363 grad(E)=22.678 E(BOND)=1518.721 E(ANGL)=1058.441 | | E(DIHE)=2900.251 E(IMPR)=216.208 E(VDW )=1146.019 E(ELEC)=-24460.553 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=61.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.771 E(kin)=35.551 temperature=2.020 | | Etotal =131.283 grad(E)=0.314 E(BOND)=32.443 E(ANGL)=32.811 | | E(DIHE)=6.467 E(IMPR)=9.545 E(VDW )=43.492 E(ELEC)=117.271 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14188.622 E(kin)=3540.510 temperature=201.148 | | Etotal =-17729.132 grad(E)=22.476 E(BOND)=1442.057 E(ANGL)=1077.224 | | E(DIHE)=2904.737 E(IMPR)=203.743 E(VDW )=1159.018 E(ELEC)=-24585.447 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=62.500 | | 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)=-14179.201 E(kin)=3519.568 temperature=199.958 | | Etotal =-17698.770 grad(E)=22.398 E(BOND)=1498.101 E(ANGL)=1042.131 | | E(DIHE)=2903.099 E(IMPR)=212.966 E(VDW )=1214.888 E(ELEC)=-24640.781 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=61.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.065 E(kin)=27.430 temperature=1.558 | | Etotal =28.092 grad(E)=0.284 E(BOND)=31.374 E(ANGL)=19.202 | | E(DIHE)=6.363 E(IMPR)=8.197 E(VDW )=20.290 E(ELEC)=23.544 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14057.556 E(kin)=3542.942 temperature=201.286 | | Etotal =-17600.498 grad(E)=22.585 E(BOND)=1511.847 E(ANGL)=1053.005 | | E(DIHE)=2901.201 E(IMPR)=215.127 E(VDW )=1168.976 E(ELEC)=-24520.629 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=61.420 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.269 E(kin)=36.967 temperature=2.100 | | Etotal =128.770 grad(E)=0.331 E(BOND)=33.531 E(ANGL)=29.996 | | E(DIHE)=6.571 E(IMPR)=9.245 E(VDW )=49.520 E(ELEC)=128.730 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=3.984 | | 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 805838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14179.859 E(kin)=3499.016 temperature=198.790 | | Etotal =-17678.875 grad(E)=22.463 E(BOND)=1486.938 E(ANGL)=1080.962 | | E(DIHE)=2918.385 E(IMPR)=210.374 E(VDW )=1149.640 E(ELEC)=-24590.764 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14190.675 E(kin)=3518.315 temperature=199.887 | | Etotal =-17708.990 grad(E)=22.358 E(BOND)=1497.823 E(ANGL)=1042.368 | | E(DIHE)=2910.170 E(IMPR)=211.178 E(VDW )=1144.806 E(ELEC)=-24586.697 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=62.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.736 E(kin)=21.276 temperature=1.209 | | Etotal =22.817 grad(E)=0.219 E(BOND)=27.542 E(ANGL)=19.233 | | E(DIHE)=4.962 E(IMPR)=9.440 E(VDW )=10.250 E(ELEC)=22.480 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.904 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14090.836 E(kin)=3536.785 temperature=200.936 | | Etotal =-17627.621 grad(E)=22.528 E(BOND)=1508.341 E(ANGL)=1050.346 | | E(DIHE)=2903.443 E(IMPR)=214.140 E(VDW )=1162.933 E(ELEC)=-24537.146 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=61.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.789 E(kin)=35.381 temperature=2.010 | | Etotal =121.546 grad(E)=0.323 E(BOND)=32.707 E(ANGL)=28.080 | | E(DIHE)=7.323 E(IMPR)=9.450 E(VDW )=44.440 E(ELEC)=115.643 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.00810 -0.04320 0.00432 ang. mom. [amu A/ps] : 15921.70864 -80814.42446 -99963.24307 kin. ener. [Kcal/mol] : 0.68815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14620.953 E(kin)=3030.093 temperature=172.149 | | Etotal =-17651.046 grad(E)=22.546 E(BOND)=1465.777 E(ANGL)=1118.673 | | E(DIHE)=2918.385 E(IMPR)=221.653 E(VDW )=1149.640 E(ELEC)=-24590.764 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15128.735 E(kin)=3114.091 temperature=176.921 | | Etotal =-18242.827 grad(E)=21.070 E(BOND)=1364.881 E(ANGL)=965.231 | | E(DIHE)=2898.488 E(IMPR)=199.901 E(VDW )=1246.806 E(ELEC)=-24979.210 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=53.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14893.096 E(kin)=3143.852 temperature=178.612 | | Etotal =-18036.949 grad(E)=21.408 E(BOND)=1437.210 E(ANGL)=986.023 | | E(DIHE)=2913.588 E(IMPR)=199.527 E(VDW )=1199.969 E(ELEC)=-24842.258 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=61.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.312 E(kin)=31.074 temperature=1.765 | | Etotal =155.204 grad(E)=0.378 E(BOND)=33.670 E(ANGL)=39.235 | | E(DIHE)=5.513 E(IMPR)=8.683 E(VDW )=37.284 E(ELEC)=139.331 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15202.932 E(kin)=3106.510 temperature=176.491 | | Etotal =-18309.442 grad(E)=20.658 E(BOND)=1392.935 E(ANGL)=921.079 | | E(DIHE)=2909.114 E(IMPR)=195.427 E(VDW )=1327.766 E(ELEC)=-25128.050 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=64.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15164.489 E(kin)=3088.535 temperature=175.470 | | Etotal =-18253.024 grad(E)=20.970 E(BOND)=1415.189 E(ANGL)=943.913 | | E(DIHE)=2911.725 E(IMPR)=189.492 E(VDW )=1322.387 E(ELEC)=-25102.456 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=58.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.478 E(kin)=22.061 temperature=1.253 | | Etotal =29.059 grad(E)=0.274 E(BOND)=32.550 E(ANGL)=19.411 | | E(DIHE)=4.445 E(IMPR)=7.960 E(VDW )=27.118 E(ELEC)=45.710 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15028.792 E(kin)=3116.194 temperature=177.041 | | Etotal =-18144.986 grad(E)=21.189 E(BOND)=1426.199 E(ANGL)=964.968 | | E(DIHE)=2912.656 E(IMPR)=194.510 E(VDW )=1261.178 E(ELEC)=-24972.357 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=59.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.564 E(kin)=38.615 temperature=2.194 | | Etotal =155.366 grad(E)=0.396 E(BOND)=34.897 E(ANGL)=37.436 | | E(DIHE)=5.093 E(IMPR)=9.724 E(VDW )=69.349 E(ELEC)=166.364 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=5.137 | | 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 812208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15245.664 E(kin)=3092.098 temperature=175.672 | | Etotal =-18337.762 grad(E)=20.592 E(BOND)=1344.334 E(ANGL)=951.644 | | E(DIHE)=2892.731 E(IMPR)=197.696 E(VDW )=1303.740 E(ELEC)=-25093.737 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=57.430 | | 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)=-15243.421 E(kin)=3084.851 temperature=175.260 | | Etotal =-18328.272 grad(E)=20.856 E(BOND)=1411.021 E(ANGL)=931.988 | | E(DIHE)=2901.005 E(IMPR)=194.560 E(VDW )=1330.463 E(ELEC)=-25164.636 | | E(HARM)=0.000 E(CDIH)=6.930 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.283 E(kin)=22.367 temperature=1.271 | | Etotal =24.021 grad(E)=0.269 E(BOND)=30.485 E(ANGL)=18.214 | | E(DIHE)=7.572 E(IMPR)=5.387 E(VDW )=16.059 E(ELEC)=33.744 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15100.335 E(kin)=3105.746 temperature=176.447 | | Etotal =-18206.082 grad(E)=21.078 E(BOND)=1421.140 E(ANGL)=953.975 | | E(DIHE)=2908.773 E(IMPR)=194.526 E(VDW )=1284.273 E(ELEC)=-25036.450 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=59.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.014 E(kin)=37.137 temperature=2.110 | | Etotal =154.110 grad(E)=0.392 E(BOND)=34.247 E(ANGL)=35.869 | | E(DIHE)=8.159 E(IMPR)=8.527 E(VDW )=66.022 E(ELEC)=164.459 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15265.451 E(kin)=3057.129 temperature=173.685 | | Etotal =-18322.579 grad(E)=20.850 E(BOND)=1351.365 E(ANGL)=977.288 | | E(DIHE)=2899.480 E(IMPR)=191.408 E(VDW )=1273.542 E(ELEC)=-25090.020 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=65.369 | | 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)=-15259.929 E(kin)=3082.343 temperature=175.118 | | Etotal =-18342.272 grad(E)=20.822 E(BOND)=1407.617 E(ANGL)=944.500 | | E(DIHE)=2895.348 E(IMPR)=194.415 E(VDW )=1308.976 E(ELEC)=-25163.342 | | E(HARM)=0.000 E(CDIH)=7.982 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.298 E(kin)=21.404 temperature=1.216 | | Etotal =26.675 grad(E)=0.203 E(BOND)=29.415 E(ANGL)=19.663 | | E(DIHE)=6.430 E(IMPR)=6.038 E(VDW )=17.878 E(ELEC)=35.020 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15140.234 E(kin)=3099.896 temperature=176.115 | | Etotal =-18240.129 grad(E)=21.014 E(BOND)=1417.759 E(ANGL)=951.606 | | E(DIHE)=2905.417 E(IMPR)=194.498 E(VDW )=1290.449 E(ELEC)=-25068.173 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=60.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.404 E(kin)=35.378 temperature=2.010 | | Etotal =146.520 grad(E)=0.371 E(BOND)=33.619 E(ANGL)=32.839 | | E(DIHE)=9.698 E(IMPR)=7.978 E(VDW )=58.851 E(ELEC)=153.658 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.03351 0.01539 -0.01496 ang. mom. [amu A/ps] : 70779.65503-167795.71360-200379.72818 kin. ener. [Kcal/mol] : 0.55870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15642.852 E(kin)=2645.746 temperature=150.313 | | Etotal =-18288.598 grad(E)=21.006 E(BOND)=1341.692 E(ANGL)=1010.464 | | E(DIHE)=2899.480 E(IMPR)=201.887 E(VDW )=1273.542 E(ELEC)=-25090.020 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=65.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 814350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16114.749 E(kin)=2695.199 temperature=153.123 | | Etotal =-18809.948 grad(E)=19.510 E(BOND)=1265.200 E(ANGL)=846.858 | | E(DIHE)=2881.539 E(IMPR)=168.714 E(VDW )=1301.256 E(ELEC)=-25338.105 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=58.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15940.942 E(kin)=2698.778 temperature=153.326 | | Etotal =-18639.719 grad(E)=19.994 E(BOND)=1340.152 E(ANGL)=875.691 | | E(DIHE)=2888.762 E(IMPR)=181.836 E(VDW )=1258.542 E(ELEC)=-25252.279 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=60.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.770 E(kin)=38.871 temperature=2.208 | | Etotal =119.836 grad(E)=0.382 E(BOND)=31.809 E(ANGL)=34.088 | | E(DIHE)=8.652 E(IMPR)=8.572 E(VDW )=31.741 E(ELEC)=87.507 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16197.909 E(kin)=2669.151 temperature=151.643 | | Etotal =-18867.060 grad(E)=19.313 E(BOND)=1301.634 E(ANGL)=797.191 | | E(DIHE)=2889.190 E(IMPR)=187.770 E(VDW )=1380.195 E(ELEC)=-25491.850 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=59.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16170.510 E(kin)=2649.231 temperature=150.511 | | Etotal =-18819.741 grad(E)=19.592 E(BOND)=1323.939 E(ANGL)=838.139 | | E(DIHE)=2889.998 E(IMPR)=173.842 E(VDW )=1365.994 E(ELEC)=-25477.889 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=58.751 | | 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)=20.392 E(kin)=23.774 temperature=1.351 | | Etotal =28.784 grad(E)=0.288 E(BOND)=29.663 E(ANGL)=20.076 | | E(DIHE)=6.403 E(IMPR)=7.476 E(VDW )=37.000 E(ELEC)=53.484 | | E(HARM)=0.000 E(CDIH)=1.560 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16055.726 E(kin)=2674.004 temperature=151.919 | | Etotal =-18729.730 grad(E)=19.793 E(BOND)=1332.045 E(ANGL)=856.915 | | E(DIHE)=2889.380 E(IMPR)=177.839 E(VDW )=1312.268 E(ELEC)=-25365.084 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=59.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.541 E(kin)=40.642 temperature=2.309 | | Etotal =125.286 grad(E)=0.393 E(BOND)=31.805 E(ANGL)=33.690 | | E(DIHE)=7.636 E(IMPR)=8.981 E(VDW )=63.833 E(ELEC)=134.104 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.261 | | 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 814219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16274.624 E(kin)=2674.524 temperature=151.948 | | Etotal =-18949.148 grad(E)=19.019 E(BOND)=1256.781 E(ANGL)=843.025 | | E(DIHE)=2896.235 E(IMPR)=166.285 E(VDW )=1337.105 E(ELEC)=-25520.700 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=63.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16247.865 E(kin)=2649.552 temperature=150.530 | | Etotal =-18897.417 grad(E)=19.445 E(BOND)=1313.351 E(ANGL)=837.965 | | E(DIHE)=2896.859 E(IMPR)=169.633 E(VDW )=1382.896 E(ELEC)=-25566.216 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=59.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.316 E(kin)=20.976 temperature=1.192 | | Etotal =25.270 grad(E)=0.228 E(BOND)=26.768 E(ANGL)=15.944 | | E(DIHE)=5.955 E(IMPR)=8.577 E(VDW )=25.199 E(ELEC)=27.573 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=4.620 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16119.772 E(kin)=2665.853 temperature=151.456 | | Etotal =-18785.626 grad(E)=19.677 E(BOND)=1325.814 E(ANGL)=850.598 | | E(DIHE)=2891.873 E(IMPR)=175.104 E(VDW )=1335.811 E(ELEC)=-25432.128 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=59.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.151 E(kin)=37.158 temperature=2.111 | | Etotal =130.099 grad(E)=0.384 E(BOND)=31.478 E(ANGL)=30.352 | | E(DIHE)=7.945 E(IMPR)=9.657 E(VDW )=63.535 E(ELEC)=145.714 | | E(HARM)=0.000 E(CDIH)=1.825 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 | ------------------------------------------------------------------------------- NBONDS: found 814742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16262.561 E(kin)=2627.659 temperature=149.286 | | Etotal =-18890.220 grad(E)=19.655 E(BOND)=1286.991 E(ANGL)=881.708 | | E(DIHE)=2910.332 E(IMPR)=169.871 E(VDW )=1332.603 E(ELEC)=-25532.893 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=53.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16259.663 E(kin)=2639.109 temperature=149.936 | | Etotal =-18898.772 grad(E)=19.404 E(BOND)=1307.740 E(ANGL)=844.880 | | E(DIHE)=2909.170 E(IMPR)=169.844 E(VDW )=1360.939 E(ELEC)=-25558.270 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=59.128 | | 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)=13.023 E(kin)=23.630 temperature=1.342 | | Etotal =26.261 grad(E)=0.266 E(BOND)=24.883 E(ANGL)=14.833 | | E(DIHE)=4.488 E(IMPR)=4.721 E(VDW )=23.129 E(ELEC)=31.740 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16154.745 E(kin)=2659.167 temperature=151.076 | | Etotal =-18813.912 grad(E)=19.609 E(BOND)=1321.295 E(ANGL)=849.169 | | E(DIHE)=2896.198 E(IMPR)=173.789 E(VDW )=1342.093 E(ELEC)=-25463.663 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=59.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.532 E(kin)=36.183 temperature=2.056 | | Etotal =123.560 grad(E)=0.377 E(BOND)=30.971 E(ANGL)=27.424 | | E(DIHE)=10.415 E(IMPR)=8.983 E(VDW )=57.268 E(ELEC)=138.419 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.01547 -0.01423 0.00259 ang. mom. [amu A/ps] : -57107.41224-130110.67621-223828.81914 kin. ener. [Kcal/mol] : 0.15827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16647.786 E(kin)=2206.440 temperature=125.355 | | Etotal =-18854.226 grad(E)=19.834 E(BOND)=1286.991 E(ANGL)=913.279 | | E(DIHE)=2910.332 E(IMPR)=174.295 E(VDW )=1332.603 E(ELEC)=-25532.893 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=53.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17141.529 E(kin)=2220.939 temperature=126.179 | | Etotal =-19362.468 grad(E)=18.015 E(BOND)=1193.592 E(ANGL)=771.887 | | E(DIHE)=2893.678 E(IMPR)=168.544 E(VDW )=1345.389 E(ELEC)=-25803.369 | | E(HARM)=0.000 E(CDIH)=9.457 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16954.310 E(kin)=2260.212 temperature=128.410 | | Etotal =-19214.522 grad(E)=18.361 E(BOND)=1224.078 E(ANGL)=779.571 | | E(DIHE)=2907.136 E(IMPR)=159.404 E(VDW )=1335.928 E(ELEC)=-25685.269 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=57.433 | | 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 50 steps ----------------------- | E(kin)+E(total)=145.306 E(kin)=35.310 temperature=2.006 | | Etotal =122.296 grad(E)=0.441 E(BOND)=24.934 E(ANGL)=29.438 | | E(DIHE)=4.762 E(IMPR)=7.461 E(VDW )=32.220 E(ELEC)=110.044 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17220.911 E(kin)=2209.578 temperature=125.533 | | Etotal =-19430.489 grad(E)=17.746 E(BOND)=1204.756 E(ANGL)=728.600 | | E(DIHE)=2891.844 E(IMPR)=163.909 E(VDW )=1430.271 E(ELEC)=-25910.551 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=53.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17198.736 E(kin)=2209.197 temperature=125.512 | | Etotal =-19407.932 grad(E)=17.893 E(BOND)=1204.056 E(ANGL)=737.503 | | E(DIHE)=2900.324 E(IMPR)=152.796 E(VDW )=1404.178 E(ELEC)=-25873.813 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=59.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.279 E(kin)=17.618 temperature=1.001 | | Etotal =22.398 grad(E)=0.200 E(BOND)=17.874 E(ANGL)=16.039 | | E(DIHE)=2.903 E(IMPR)=6.432 E(VDW )=28.703 E(ELEC)=39.462 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=2.097 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17076.523 E(kin)=2234.704 temperature=126.961 | | Etotal =-19311.227 grad(E)=18.127 E(BOND)=1214.067 E(ANGL)=758.537 | | E(DIHE)=2903.730 E(IMPR)=156.100 E(VDW )=1370.053 E(ELEC)=-25779.541 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=58.549 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.440 E(kin)=37.805 temperature=2.148 | | Etotal =130.694 grad(E)=0.415 E(BOND)=23.892 E(ANGL)=31.692 | | E(DIHE)=5.211 E(IMPR)=7.710 E(VDW )=45.777 E(ELEC)=125.382 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=3.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17210.243 E(kin)=2218.404 temperature=126.035 | | Etotal =-19428.647 grad(E)=17.869 E(BOND)=1184.903 E(ANGL)=748.638 | | E(DIHE)=2880.895 E(IMPR)=143.918 E(VDW )=1537.852 E(ELEC)=-25990.156 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=55.830 | | 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)=-17224.772 E(kin)=2199.287 temperature=124.949 | | Etotal =-19424.059 grad(E)=17.842 E(BOND)=1210.121 E(ANGL)=737.277 | | E(DIHE)=2892.338 E(IMPR)=149.498 E(VDW )=1499.735 E(ELEC)=-25977.137 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=55.918 | | 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)=5.865 E(kin)=13.668 temperature=0.777 | | Etotal =14.739 grad(E)=0.135 E(BOND)=15.772 E(ANGL)=12.770 | | E(DIHE)=5.982 E(IMPR)=5.611 E(VDW )=33.362 E(ELEC)=30.619 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17125.939 E(kin)=2222.898 temperature=126.290 | | Etotal =-19348.838 grad(E)=18.032 E(BOND)=1212.751 E(ANGL)=751.450 | | E(DIHE)=2899.933 E(IMPR)=153.899 E(VDW )=1413.280 E(ELEC)=-25845.406 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=57.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.513 E(kin)=35.970 temperature=2.044 | | Etotal =119.536 grad(E)=0.373 E(BOND)=21.608 E(ANGL)=28.712 | | E(DIHE)=7.673 E(IMPR)=7.734 E(VDW )=74.197 E(ELEC)=139.533 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17231.625 E(kin)=2169.770 temperature=123.272 | | Etotal =-19401.395 grad(E)=18.097 E(BOND)=1185.264 E(ANGL)=748.947 | | E(DIHE)=2878.525 E(IMPR)=161.893 E(VDW )=1460.121 E(ELEC)=-25910.508 | | E(HARM)=0.000 E(CDIH)=9.181 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17244.276 E(kin)=2202.411 temperature=125.126 | | Etotal =-19446.688 grad(E)=17.789 E(BOND)=1201.651 E(ANGL)=743.130 | | E(DIHE)=2886.502 E(IMPR)=154.466 E(VDW )=1476.728 E(ELEC)=-25973.751 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=57.025 | | 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)=11.759 E(kin)=17.924 temperature=1.018 | | Etotal =18.516 grad(E)=0.206 E(BOND)=18.371 E(ANGL)=11.362 | | E(DIHE)=4.429 E(IMPR)=5.157 E(VDW )=24.056 E(ELEC)=31.035 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=3.773 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17155.524 E(kin)=2217.777 temperature=125.999 | | Etotal =-19373.300 grad(E)=17.971 E(BOND)=1209.976 E(ANGL)=749.370 | | E(DIHE)=2896.575 E(IMPR)=154.041 E(VDW )=1429.142 E(ELEC)=-25877.493 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=57.510 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.572 E(kin)=33.607 temperature=1.909 | | Etotal =112.239 grad(E)=0.355 E(BOND)=21.393 E(ANGL)=25.759 | | E(DIHE)=9.104 E(IMPR)=7.181 E(VDW )=70.911 E(ELEC)=133.908 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=3.743 | | 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] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.01429 0.00111 -0.01579 ang. mom. [amu A/ps] : -4327.73320 -93910.33377 -33335.74914 kin. ener. [Kcal/mol] : 0.16048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17618.560 E(kin)=1757.867 temperature=99.870 | | Etotal =-19376.427 grad(E)=18.215 E(BOND)=1185.264 E(ANGL)=773.914 | | E(DIHE)=2878.525 E(IMPR)=161.893 E(VDW )=1460.121 E(ELEC)=-25910.508 | | E(HARM)=0.000 E(CDIH)=9.181 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 | ------------------------------------------------------------------------------- NBONDS: found 820983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18116.999 E(kin)=1775.830 temperature=100.891 | | Etotal =-19892.829 grad(E)=16.280 E(BOND)=1087.492 E(ANGL)=664.869 | | E(DIHE)=2887.810 E(IMPR)=132.783 E(VDW )=1502.283 E(ELEC)=-26234.881 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=59.548 | | 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)=-17930.866 E(kin)=1820.817 temperature=103.446 | | Etotal =-19751.683 grad(E)=16.595 E(BOND)=1122.950 E(ANGL)=675.039 | | E(DIHE)=2885.105 E(IMPR)=142.892 E(VDW )=1436.935 E(ELEC)=-26082.938 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=60.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.829 E(kin)=35.447 temperature=2.014 | | Etotal =133.169 grad(E)=0.462 E(BOND)=23.018 E(ANGL)=29.543 | | E(DIHE)=5.203 E(IMPR)=7.685 E(VDW )=29.967 E(ELEC)=97.289 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=2.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18202.928 E(kin)=1770.694 temperature=100.599 | | Etotal =-19973.621 grad(E)=15.954 E(BOND)=1135.193 E(ANGL)=635.948 | | E(DIHE)=2887.508 E(IMPR)=128.430 E(VDW )=1538.070 E(ELEC)=-26361.744 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=57.792 | | 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)=-18167.737 E(kin)=1770.296 temperature=100.576 | | Etotal =-19938.033 grad(E)=16.078 E(BOND)=1108.287 E(ANGL)=643.742 | | E(DIHE)=2890.486 E(IMPR)=136.099 E(VDW )=1548.703 E(ELEC)=-26327.819 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=55.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.768 E(kin)=15.572 temperature=0.885 | | Etotal =24.411 grad(E)=0.220 E(BOND)=13.525 E(ANGL)=13.365 | | E(DIHE)=4.873 E(IMPR)=5.185 E(VDW )=27.906 E(ELEC)=39.742 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=2.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18049.302 E(kin)=1795.556 temperature=102.011 | | Etotal =-19844.858 grad(E)=16.337 E(BOND)=1115.619 E(ANGL)=659.391 | | E(DIHE)=2887.795 E(IMPR)=139.496 E(VDW )=1492.819 E(ELEC)=-26205.379 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=58.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.977 E(kin)=37.250 temperature=2.116 | | Etotal =133.591 grad(E)=0.445 E(BOND)=20.252 E(ANGL)=27.760 | | E(DIHE)=5.714 E(IMPR)=7.383 E(VDW )=62.939 E(ELEC)=143.227 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18211.640 E(kin)=1791.375 temperature=101.774 | | Etotal =-20003.015 grad(E)=15.734 E(BOND)=1098.995 E(ANGL)=643.226 | | E(DIHE)=2882.069 E(IMPR)=128.522 E(VDW )=1423.883 E(ELEC)=-26237.706 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=51.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18205.463 E(kin)=1761.541 temperature=100.079 | | Etotal =-19967.004 grad(E)=15.995 E(BOND)=1097.502 E(ANGL)=639.899 | | E(DIHE)=2888.484 E(IMPR)=133.479 E(VDW )=1489.376 E(ELEC)=-26279.094 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=56.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.301 E(kin)=13.083 temperature=0.743 | | Etotal =14.052 grad(E)=0.152 E(BOND)=13.235 E(ANGL)=12.897 | | E(DIHE)=3.386 E(IMPR)=4.846 E(VDW )=35.739 E(ELEC)=41.283 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18101.355 E(kin)=1784.218 temperature=101.367 | | Etotal =-19885.574 grad(E)=16.223 E(BOND)=1109.580 E(ANGL)=652.894 | | E(DIHE)=2888.025 E(IMPR)=137.490 E(VDW )=1491.671 E(ELEC)=-26229.951 | | E(HARM)=0.000 E(CDIH)=6.932 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 150 steps ----------------------- | E(kin)+E(total)=152.106 E(kin)=35.203 temperature=2.000 | | Etotal =123.608 grad(E)=0.407 E(BOND)=20.118 E(ANGL)=25.566 | | E(DIHE)=5.069 E(IMPR)=7.226 E(VDW )=55.401 E(ELEC)=124.304 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=3.578 | | 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 821864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18227.606 E(kin)=1760.889 temperature=100.042 | | Etotal =-19988.496 grad(E)=15.995 E(BOND)=1083.613 E(ANGL)=675.258 | | E(DIHE)=2893.447 E(IMPR)=132.234 E(VDW )=1548.984 E(ELEC)=-26389.854 | | E(HARM)=0.000 E(CDIH)=6.560 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18220.064 E(kin)=1761.884 temperature=100.098 | | Etotal =-19981.947 grad(E)=15.944 E(BOND)=1096.206 E(ANGL)=649.428 | | E(DIHE)=2889.346 E(IMPR)=132.041 E(VDW )=1475.059 E(ELEC)=-26292.094 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=61.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.539 E(kin)=11.505 temperature=0.654 | | Etotal =13.966 grad(E)=0.127 E(BOND)=13.367 E(ANGL)=16.244 | | E(DIHE)=4.621 E(IMPR)=4.153 E(VDW )=38.430 E(ELEC)=58.989 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18131.032 E(kin)=1778.634 temperature=101.050 | | Etotal =-19909.667 grad(E)=16.153 E(BOND)=1106.236 E(ANGL)=652.027 | | E(DIHE)=2888.355 E(IMPR)=136.128 E(VDW )=1487.518 E(ELEC)=-26245.486 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=58.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.466 E(kin)=32.497 temperature=1.846 | | Etotal =115.106 grad(E)=0.378 E(BOND)=19.539 E(ANGL)=23.631 | | E(DIHE)=4.993 E(IMPR)=7.003 E(VDW )=52.182 E(ELEC)=114.816 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : -0.00481 0.00821 0.00837 ang. mom. [amu A/ps] : -40066.98088 -36310.10577 -51768.77893 kin. ener. [Kcal/mol] : 0.05670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18655.074 E(kin)=1333.422 temperature=75.756 | | Etotal =-19988.496 grad(E)=15.995 E(BOND)=1083.613 E(ANGL)=675.258 | | E(DIHE)=2893.447 E(IMPR)=132.234 E(VDW )=1548.984 E(ELEC)=-26389.854 | | E(HARM)=0.000 E(CDIH)=6.560 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 | ------------------------------------------------------------------------------- NBONDS: found 823109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19103.836 E(kin)=1351.109 temperature=76.761 | | Etotal =-20454.945 grad(E)=13.940 E(BOND)=1007.364 E(ANGL)=556.588 | | E(DIHE)=2878.992 E(IMPR)=113.892 E(VDW )=1524.790 E(ELEC)=-26597.861 | | E(HARM)=0.000 E(CDIH)=5.367 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18944.768 E(kin)=1374.884 temperature=78.112 | | Etotal =-20319.652 grad(E)=14.358 E(BOND)=1019.028 E(ANGL)=574.454 | | E(DIHE)=2888.909 E(IMPR)=117.310 E(VDW )=1488.391 E(ELEC)=-26472.079 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=57.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.319 E(kin)=33.616 temperature=1.910 | | Etotal =109.135 grad(E)=0.460 E(BOND)=22.609 E(ANGL)=23.352 | | E(DIHE)=4.553 E(IMPR)=4.985 E(VDW )=27.991 E(ELEC)=63.385 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=3.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19196.806 E(kin)=1331.492 temperature=75.646 | | Etotal =-20528.298 grad(E)=13.598 E(BOND)=1028.263 E(ANGL)=523.403 | | E(DIHE)=2880.662 E(IMPR)=109.930 E(VDW )=1631.682 E(ELEC)=-26766.990 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=58.851 | | 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)=-19157.427 E(kin)=1330.656 temperature=75.599 | | Etotal =-20488.083 grad(E)=13.839 E(BOND)=997.228 E(ANGL)=544.346 | | E(DIHE)=2880.274 E(IMPR)=112.848 E(VDW )=1578.485 E(ELEC)=-26665.604 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.794 E(kin)=13.361 temperature=0.759 | | Etotal =24.591 grad(E)=0.227 E(BOND)=18.089 E(ANGL)=10.992 | | E(DIHE)=2.964 E(IMPR)=4.768 E(VDW )=38.705 E(ELEC)=57.948 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=1.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19051.098 E(kin)=1352.770 temperature=76.855 | | Etotal =-20403.868 grad(E)=14.099 E(BOND)=1008.128 E(ANGL)=559.400 | | E(DIHE)=2884.591 E(IMPR)=115.079 E(VDW )=1533.438 E(ELEC)=-26568.841 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=58.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.480 E(kin)=33.813 temperature=1.921 | | Etotal =115.541 grad(E)=0.447 E(BOND)=23.195 E(ANGL)=23.658 | | E(DIHE)=5.779 E(IMPR)=5.363 E(VDW )=56.303 E(ELEC)=114.240 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19180.359 E(kin)=1333.131 temperature=75.739 | | Etotal =-20513.491 grad(E)=13.734 E(BOND)=1001.284 E(ANGL)=541.814 | | E(DIHE)=2877.155 E(IMPR)=117.521 E(VDW )=1586.698 E(ELEC)=-26702.590 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=57.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19188.068 E(kin)=1318.289 temperature=74.896 | | Etotal =-20506.357 grad(E)=13.767 E(BOND)=1000.472 E(ANGL)=542.609 | | E(DIHE)=2883.378 E(IMPR)=111.616 E(VDW )=1610.680 E(ELEC)=-26716.083 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=54.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.944 E(kin)=9.845 temperature=0.559 | | Etotal =14.036 grad(E)=0.128 E(BOND)=16.460 E(ANGL)=10.431 | | E(DIHE)=2.941 E(IMPR)=4.301 E(VDW )=15.646 E(ELEC)=18.534 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19096.754 E(kin)=1341.277 temperature=76.202 | | Etotal =-20438.031 grad(E)=13.988 E(BOND)=1005.576 E(ANGL)=553.803 | | E(DIHE)=2884.187 E(IMPR)=113.925 E(VDW )=1559.186 E(ELEC)=-26617.922 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=56.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.915 E(kin)=32.538 temperature=1.849 | | Etotal =106.300 grad(E)=0.404 E(BOND)=21.494 E(ANGL)=21.727 | | E(DIHE)=5.047 E(IMPR)=5.292 E(VDW )=59.336 E(ELEC)=116.760 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19165.756 E(kin)=1302.480 temperature=73.998 | | Etotal =-20468.236 grad(E)=13.994 E(BOND)=995.242 E(ANGL)=566.369 | | E(DIHE)=2874.934 E(IMPR)=116.833 E(VDW )=1621.734 E(ELEC)=-26707.456 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=58.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19180.068 E(kin)=1317.885 temperature=74.873 | | Etotal =-20497.953 grad(E)=13.777 E(BOND)=999.289 E(ANGL)=553.319 | | E(DIHE)=2880.600 E(IMPR)=113.016 E(VDW )=1607.850 E(ELEC)=-26715.539 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=57.195 | | 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)=6.212 E(kin)=7.829 temperature=0.445 | | Etotal =11.486 grad(E)=0.141 E(BOND)=14.462 E(ANGL)=9.613 | | E(DIHE)=3.067 E(IMPR)=3.709 E(VDW )=8.142 E(ELEC)=17.015 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19117.583 E(kin)=1335.429 temperature=75.870 | | Etotal =-20453.011 grad(E)=13.936 E(BOND)=1004.004 E(ANGL)=553.682 | | E(DIHE)=2883.290 E(IMPR)=113.697 E(VDW )=1571.352 E(ELEC)=-26642.326 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=56.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.495 E(kin)=30.199 temperature=1.716 | | Etotal =95.818 grad(E)=0.368 E(BOND)=20.154 E(ANGL)=19.421 | | E(DIHE)=4.886 E(IMPR)=4.960 E(VDW )=55.689 E(ELEC)=109.926 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00572 -0.00316 0.01058 ang. mom. [amu A/ps] : 2292.30591 -40844.35580 -11556.66731 kin. ener. [Kcal/mol] : 0.05458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19595.927 E(kin)=872.309 temperature=49.559 | | Etotal =-20468.236 grad(E)=13.994 E(BOND)=995.242 E(ANGL)=566.369 | | E(DIHE)=2874.934 E(IMPR)=116.833 E(VDW )=1621.734 E(ELEC)=-26707.456 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=58.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20082.179 E(kin)=896.622 temperature=50.940 | | Etotal =-20978.800 grad(E)=11.431 E(BOND)=899.317 E(ANGL)=453.337 | | E(DIHE)=2875.299 E(IMPR)=88.061 E(VDW )=1591.048 E(ELEC)=-26946.637 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=55.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19904.277 E(kin)=939.423 temperature=53.372 | | Etotal =-20843.699 grad(E)=11.819 E(BOND)=914.806 E(ANGL)=477.291 | | E(DIHE)=2876.756 E(IMPR)=96.781 E(VDW )=1562.599 E(ELEC)=-26834.970 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=56.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.952 E(kin)=33.941 temperature=1.928 | | Etotal =122.940 grad(E)=0.561 E(BOND)=19.818 E(ANGL)=23.299 | | E(DIHE)=2.485 E(IMPR)=6.378 E(VDW )=21.930 E(ELEC)=72.623 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=3.367 | | 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 829635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20150.372 E(kin)=888.172 temperature=50.460 | | Etotal =-21038.544 grad(E)=10.894 E(BOND)=910.607 E(ANGL)=424.250 | | E(DIHE)=2877.838 E(IMPR)=90.696 E(VDW )=1721.193 E(ELEC)=-27126.739 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=56.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20120.813 E(kin)=887.877 temperature=50.443 | | Etotal =-21008.690 grad(E)=11.176 E(BOND)=897.973 E(ANGL)=445.633 | | E(DIHE)=2877.744 E(IMPR)=88.013 E(VDW )=1688.547 E(ELEC)=-27067.864 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=55.395 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.667 E(kin)=11.288 temperature=0.641 | | Etotal =21.670 grad(E)=0.235 E(BOND)=12.480 E(ANGL)=11.921 | | E(DIHE)=1.489 E(IMPR)=2.930 E(VDW )=43.070 E(ELEC)=57.629 | | E(HARM)=0.000 E(CDIH)=0.807 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20012.545 E(kin)=913.650 temperature=51.907 | | Etotal =-20926.195 grad(E)=11.498 E(BOND)=906.389 E(ANGL)=461.462 | | E(DIHE)=2877.250 E(IMPR)=92.397 E(VDW )=1625.573 E(ELEC)=-26951.417 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=55.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.686 E(kin)=36.110 temperature=2.052 | | Etotal =120.820 grad(E)=0.537 E(BOND)=18.576 E(ANGL)=24.352 | | E(DIHE)=2.107 E(IMPR)=6.622 E(VDW )=71.650 E(ELEC)=133.632 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=3.069 | | 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 829851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20140.581 E(kin)=888.474 temperature=50.477 | | Etotal =-21029.055 grad(E)=10.988 E(BOND)=889.530 E(ANGL)=446.729 | | E(DIHE)=2872.820 E(IMPR)=89.698 E(VDW )=1671.057 E(ELEC)=-27064.470 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=61.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20146.250 E(kin)=878.938 temperature=49.935 | | Etotal =-21025.188 grad(E)=11.101 E(BOND)=892.821 E(ANGL)=442.043 | | E(DIHE)=2875.392 E(IMPR)=90.588 E(VDW )=1725.459 E(ELEC)=-27112.231 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=55.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.943 E(kin)=10.161 temperature=0.577 | | Etotal =11.857 grad(E)=0.210 E(BOND)=12.041 E(ANGL)=8.513 | | E(DIHE)=1.778 E(IMPR)=2.291 E(VDW )=25.924 E(ELEC)=25.721 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=2.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20057.113 E(kin)=902.079 temperature=51.250 | | Etotal =-20959.192 grad(E)=11.365 E(BOND)=901.867 E(ANGL)=454.989 | | E(DIHE)=2876.631 E(IMPR)=91.794 E(VDW )=1658.868 E(ELEC)=-27005.022 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=55.797 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.009 E(kin)=34.227 temperature=1.945 | | Etotal =109.344 grad(E)=0.492 E(BOND)=17.869 E(ANGL)=22.435 | | E(DIHE)=2.186 E(IMPR)=5.631 E(VDW )=76.574 E(ELEC)=133.688 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=2.863 | | 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 830366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20122.502 E(kin)=859.970 temperature=48.858 | | Etotal =-20982.473 grad(E)=11.441 E(BOND)=904.585 E(ANGL)=474.846 | | E(DIHE)=2885.368 E(IMPR)=95.390 E(VDW )=1600.736 E(ELEC)=-27003.319 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=53.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20131.361 E(kin)=877.662 temperature=49.863 | | Etotal =-21009.023 grad(E)=11.134 E(BOND)=894.708 E(ANGL)=450.489 | | E(DIHE)=2879.691 E(IMPR)=90.733 E(VDW )=1617.746 E(ELEC)=-27004.807 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=56.153 | | 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)=4.428 E(kin)=8.230 temperature=0.468 | | Etotal =9.451 grad(E)=0.171 E(BOND)=11.623 E(ANGL)=9.065 | | E(DIHE)=2.275 E(IMPR)=2.865 E(VDW )=25.446 E(ELEC)=19.032 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20075.675 E(kin)=895.975 temperature=50.903 | | Etotal =-20971.650 grad(E)=11.308 E(BOND)=900.077 E(ANGL)=453.864 | | E(DIHE)=2877.396 E(IMPR)=91.528 E(VDW )=1648.588 E(ELEC)=-27004.968 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=55.886 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.624 E(kin)=31.738 temperature=1.803 | | Etotal =97.237 grad(E)=0.446 E(BOND)=16.818 E(ANGL)=20.046 | | E(DIHE)=2.576 E(IMPR)=5.104 E(VDW )=69.833 E(ELEC)=116.168 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=2.797 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.01192 -0.00993 -0.01400 ang. mom. [amu A/ps] : 3467.95827 6373.93461 -5838.71742 kin. ener. [Kcal/mol] : 0.15413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20538.734 E(kin)=443.739 temperature=25.210 | | Etotal =-20982.473 grad(E)=11.441 E(BOND)=904.585 E(ANGL)=474.846 | | E(DIHE)=2885.368 E(IMPR)=95.390 E(VDW )=1600.736 E(ELEC)=-27003.319 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=53.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21014.279 E(kin)=461.673 temperature=26.229 | | Etotal =-21475.952 grad(E)=8.001 E(BOND)=799.401 E(ANGL)=364.189 | | E(DIHE)=2870.438 E(IMPR)=70.412 E(VDW )=1670.209 E(ELEC)=-27307.687 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=53.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20846.908 E(kin)=498.044 temperature=28.295 | | Etotal =-21344.952 grad(E)=8.698 E(BOND)=809.680 E(ANGL)=378.231 | | E(DIHE)=2877.103 E(IMPR)=75.016 E(VDW )=1599.400 E(ELEC)=-27145.099 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=55.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.080 E(kin)=34.690 temperature=1.971 | | Etotal =115.950 grad(E)=0.733 E(BOND)=18.368 E(ANGL)=20.895 | | E(DIHE)=3.054 E(IMPR)=6.068 E(VDW )=34.028 E(ELEC)=99.939 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.804 | | 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 831695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21070.344 E(kin)=444.550 temperature=25.256 | | Etotal =-21514.893 grad(E)=7.600 E(BOND)=808.270 E(ANGL)=337.147 | | E(DIHE)=2867.581 E(IMPR)=68.657 E(VDW )=1785.088 E(ELEC)=-27443.896 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=56.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21050.422 E(kin)=446.308 temperature=25.356 | | Etotal =-21496.730 grad(E)=7.861 E(BOND)=791.363 E(ANGL)=349.527 | | E(DIHE)=2870.007 E(IMPR)=69.594 E(VDW )=1759.040 E(ELEC)=-27395.769 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=54.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.076 E(kin)=9.630 temperature=0.547 | | Etotal =14.473 grad(E)=0.275 E(BOND)=13.090 E(ANGL)=7.882 | | E(DIHE)=2.035 E(IMPR)=1.445 E(VDW )=39.531 E(ELEC)=49.287 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20948.665 E(kin)=472.176 temperature=26.826 | | Etotal =-21420.841 grad(E)=8.280 E(BOND)=800.522 E(ANGL)=363.879 | | E(DIHE)=2873.555 E(IMPR)=72.305 E(VDW )=1679.220 E(ELEC)=-27270.434 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=55.261 | | 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)=144.337 E(kin)=36.293 temperature=2.062 | | Etotal =112.188 grad(E)=0.694 E(BOND)=18.391 E(ANGL)=21.339 | | E(DIHE)=4.396 E(IMPR)=5.177 E(VDW )=87.929 E(ELEC)=148.045 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21066.102 E(kin)=449.194 temperature=25.520 | | Etotal =-21515.296 grad(E)=7.696 E(BOND)=780.766 E(ANGL)=343.452 | | E(DIHE)=2872.075 E(IMPR)=65.491 E(VDW )=1727.015 E(ELEC)=-27364.046 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=55.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21070.575 E(kin)=439.765 temperature=24.984 | | Etotal =-21510.340 grad(E)=7.783 E(BOND)=792.382 E(ANGL)=350.715 | | E(DIHE)=2870.015 E(IMPR)=68.312 E(VDW )=1771.046 E(ELEC)=-27421.611 | | E(HARM)=0.000 E(CDIH)=5.084 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.869 E(kin)=6.781 temperature=0.385 | | Etotal =7.381 grad(E)=0.182 E(BOND)=11.614 E(ANGL)=6.509 | | E(DIHE)=1.173 E(IMPR)=3.220 E(VDW )=19.807 E(ELEC)=23.144 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20989.302 E(kin)=461.373 temperature=26.212 | | Etotal =-21450.674 grad(E)=8.114 E(BOND)=797.808 E(ANGL)=359.491 | | E(DIHE)=2872.375 E(IMPR)=70.974 E(VDW )=1709.828 E(ELEC)=-27320.826 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=54.746 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.127 E(kin)=33.569 temperature=1.907 | | Etotal =100.940 grad(E)=0.622 E(BOND)=16.887 E(ANGL)=18.873 | | E(DIHE)=4.016 E(IMPR)=4.987 E(VDW )=84.610 E(ELEC)=140.957 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.871 | | 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 834019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21043.007 E(kin)=427.284 temperature=24.275 | | Etotal =-21470.291 grad(E)=8.183 E(BOND)=790.470 E(ANGL)=361.019 | | E(DIHE)=2865.492 E(IMPR)=72.263 E(VDW )=1725.874 E(ELEC)=-27344.378 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=52.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21060.405 E(kin)=436.967 temperature=24.825 | | Etotal =-21497.372 grad(E)=7.824 E(BOND)=789.416 E(ANGL)=351.644 | | E(DIHE)=2870.147 E(IMPR)=70.115 E(VDW )=1711.145 E(ELEC)=-27348.585 | | E(HARM)=0.000 E(CDIH)=5.022 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.125 E(kin)=5.606 temperature=0.318 | | Etotal =11.397 grad(E)=0.150 E(BOND)=9.224 E(ANGL)=4.094 | | E(DIHE)=1.987 E(IMPR)=3.027 E(VDW )=7.228 E(ELEC)=11.601 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=2.623 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21007.077 E(kin)=455.271 temperature=25.865 | | Etotal =-21462.349 grad(E)=8.042 E(BOND)=795.710 E(ANGL)=357.529 | | E(DIHE)=2871.818 E(IMPR)=70.759 E(VDW )=1710.157 E(ELEC)=-27327.766 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=54.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.729 E(kin)=31.060 temperature=1.765 | | Etotal =89.906 grad(E)=0.558 E(BOND)=15.759 E(ANGL)=16.819 | | E(DIHE)=3.743 E(IMPR)=4.591 E(VDW )=73.366 E(ELEC)=122.800 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=2.131 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 45.73526 -13.12253 -5.36430 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21470.291 grad(E)=8.183 E(BOND)=790.470 E(ANGL)=361.019 | | E(DIHE)=2865.492 E(IMPR)=72.263 E(VDW )=1725.874 E(ELEC)=-27344.378 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=52.983 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.354 grad(E)=7.945 E(BOND)=786.899 E(ANGL)=357.615 | | E(DIHE)=2865.502 E(IMPR)=71.559 E(VDW )=1725.723 E(ELEC)=-27344.602 | | E(HARM)=0.000 E(CDIH)=5.963 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21540.161 grad(E)=5.929 E(BOND)=758.796 E(ANGL)=332.177 | | E(DIHE)=2865.628 E(IMPR)=66.594 E(VDW )=1724.437 E(ELEC)=-27346.622 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=53.026 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.254 grad(E)=4.354 E(BOND)=719.325 E(ANGL)=310.229 | | E(DIHE)=2866.243 E(IMPR)=65.428 E(VDW )=1721.709 E(ELEC)=-27352.070 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=53.164 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.534 grad(E)=6.345 E(BOND)=700.017 E(ANGL)=301.461 | | E(DIHE)=2866.477 E(IMPR)=75.593 E(VDW )=1718.469 E(ELEC)=-27355.303 | | E(HARM)=0.000 E(CDIH)=5.555 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21638.821 grad(E)=4.411 E(BOND)=703.427 E(ANGL)=303.350 | | E(DIHE)=2866.379 E(IMPR)=64.318 E(VDW )=1719.331 E(ELEC)=-27354.399 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=53.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.102 grad(E)=2.417 E(BOND)=693.411 E(ANGL)=292.372 | | E(DIHE)=2866.559 E(IMPR)=57.545 E(VDW )=1715.529 E(ELEC)=-27357.168 | | E(HARM)=0.000 E(CDIH)=5.436 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.529 grad(E)=2.813 E(BOND)=693.845 E(ANGL)=290.965 | | E(DIHE)=2866.639 E(IMPR)=58.594 E(VDW )=1714.647 E(ELEC)=-27357.864 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=53.228 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21687.560 grad(E)=2.951 E(BOND)=691.368 E(ANGL)=287.084 | | E(DIHE)=2866.646 E(IMPR)=57.283 E(VDW )=1711.841 E(ELEC)=-27360.357 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=53.304 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21687.699 grad(E)=2.663 E(BOND)=691.397 E(ANGL)=287.301 | | E(DIHE)=2866.635 E(IMPR)=56.421 E(VDW )=1712.094 E(ELEC)=-27360.124 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=53.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.257 grad(E)=2.459 E(BOND)=688.236 E(ANGL)=283.858 | | E(DIHE)=2866.676 E(IMPR)=55.907 E(VDW )=1709.320 E(ELEC)=-27363.850 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=53.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.564 grad(E)=2.851 E(BOND)=688.130 E(ANGL)=283.511 | | E(DIHE)=2866.692 E(IMPR)=57.135 E(VDW )=1708.858 E(ELEC)=-27364.500 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=53.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.732 grad(E)=2.051 E(BOND)=686.893 E(ANGL)=279.755 | | E(DIHE)=2866.738 E(IMPR)=54.368 E(VDW )=1705.459 E(ELEC)=-27370.660 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=53.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21719.764 grad(E)=2.539 E(BOND)=687.710 E(ANGL)=279.303 | | E(DIHE)=2866.791 E(IMPR)=55.758 E(VDW )=1704.488 E(ELEC)=-27372.576 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=53.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21731.068 grad(E)=3.096 E(BOND)=688.178 E(ANGL)=276.564 | | E(DIHE)=2867.150 E(IMPR)=57.948 E(VDW )=1700.656 E(ELEC)=-27380.531 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=53.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21731.626 grad(E)=2.505 E(BOND)=687.614 E(ANGL)=276.761 | | E(DIHE)=2867.076 E(IMPR)=55.833 E(VDW )=1701.292 E(ELEC)=-27379.118 | | E(HARM)=0.000 E(CDIH)=5.036 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.107 grad(E)=1.819 E(BOND)=687.750 E(ANGL)=274.527 | | E(DIHE)=2867.060 E(IMPR)=53.144 E(VDW )=1698.060 E(ELEC)=-27386.888 | | E(HARM)=0.000 E(CDIH)=5.041 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21749.141 grad(E)=2.435 E(BOND)=689.693 E(ANGL)=274.537 | | E(DIHE)=2867.112 E(IMPR)=54.354 E(VDW )=1696.586 E(ELEC)=-27390.877 | | E(HARM)=0.000 E(CDIH)=5.070 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21767.943 grad(E)=2.250 E(BOND)=689.098 E(ANGL)=272.498 | | E(DIHE)=2867.222 E(IMPR)=53.707 E(VDW )=1693.228 E(ELEC)=-27403.746 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=55.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.296 grad(E)=2.575 E(BOND)=689.750 E(ANGL)=272.780 | | E(DIHE)=2867.252 E(IMPR)=54.692 E(VDW )=1692.809 E(ELEC)=-27405.758 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=55.124 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.126 grad(E)=5.514 E(BOND)=693.158 E(ANGL)=272.855 | | E(DIHE)=2867.923 E(IMPR)=66.777 E(VDW )=1690.419 E(ELEC)=-27422.002 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=55.752 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21778.352 grad(E)=2.628 E(BOND)=689.881 E(ANGL)=272.058 | | E(DIHE)=2867.569 E(IMPR)=54.662 E(VDW )=1691.328 E(ELEC)=-27414.302 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=55.440 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.759 grad(E)=1.505 E(BOND)=691.027 E(ANGL)=271.141 | | E(DIHE)=2867.718 E(IMPR)=52.735 E(VDW )=1690.102 E(ELEC)=-27423.010 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=55.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.968 grad(E)=1.690 E(BOND)=691.685 E(ANGL)=271.222 | | E(DIHE)=2867.747 E(IMPR)=53.221 E(VDW )=1689.962 E(ELEC)=-27424.356 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=55.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.526 grad(E)=1.200 E(BOND)=691.073 E(ANGL)=270.628 | | E(DIHE)=2867.314 E(IMPR)=52.142 E(VDW )=1689.620 E(ELEC)=-27427.766 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=55.653 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21797.533 grad(E)=1.622 E(BOND)=691.540 E(ANGL)=270.760 | | E(DIHE)=2867.102 E(IMPR)=52.868 E(VDW )=1689.490 E(ELEC)=-27429.719 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=55.645 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21804.937 grad(E)=2.057 E(BOND)=690.003 E(ANGL)=269.474 | | E(DIHE)=2867.022 E(IMPR)=53.509 E(VDW )=1689.453 E(ELEC)=-27434.554 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=55.503 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21804.967 grad(E)=2.194 E(BOND)=690.000 E(ANGL)=269.457 | | E(DIHE)=2867.020 E(IMPR)=53.835 E(VDW )=1689.463 E(ELEC)=-27434.881 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=55.494 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21812.906 grad(E)=1.696 E(BOND)=688.731 E(ANGL)=269.159 | | E(DIHE)=2867.182 E(IMPR)=52.899 E(VDW )=1689.851 E(ELEC)=-27440.587 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21812.943 grad(E)=1.813 E(BOND)=688.738 E(ANGL)=269.219 | | E(DIHE)=2867.198 E(IMPR)=53.165 E(VDW )=1689.895 E(ELEC)=-27441.002 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=55.275 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21820.815 grad(E)=1.135 E(BOND)=687.023 E(ANGL)=269.057 | | E(DIHE)=2867.129 E(IMPR)=52.002 E(VDW )=1690.270 E(ELEC)=-27445.869 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=55.052 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.762 grad(E)=1.439 E(BOND)=687.244 E(ANGL)=269.751 | | E(DIHE)=2867.115 E(IMPR)=52.749 E(VDW )=1690.745 E(ELEC)=-27449.759 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=54.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21827.489 grad(E)=2.138 E(BOND)=687.050 E(ANGL)=269.183 | | E(DIHE)=2866.606 E(IMPR)=54.061 E(VDW )=1690.883 E(ELEC)=-27454.403 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=54.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21827.767 grad(E)=1.709 E(BOND)=686.777 E(ANGL)=269.119 | | E(DIHE)=2866.699 E(IMPR)=53.152 E(VDW )=1690.832 E(ELEC)=-27453.521 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=54.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.574 grad(E)=1.859 E(BOND)=687.232 E(ANGL)=268.900 | | E(DIHE)=2866.177 E(IMPR)=53.637 E(VDW )=1690.894 E(ELEC)=-27457.386 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21831.806 grad(E)=1.463 E(BOND)=686.989 E(ANGL)=268.827 | | E(DIHE)=2866.275 E(IMPR)=52.873 E(VDW )=1690.865 E(ELEC)=-27456.643 | | E(HARM)=0.000 E(CDIH)=4.630 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21836.527 grad(E)=1.128 E(BOND)=686.477 E(ANGL)=268.057 | | E(DIHE)=2866.017 E(IMPR)=52.373 E(VDW )=1690.870 E(ELEC)=-27459.179 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=54.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.096 grad(E)=1.770 E(BOND)=686.979 E(ANGL)=267.771 | | E(DIHE)=2865.667 E(IMPR)=53.627 E(VDW )=1691.031 E(ELEC)=-27462.851 | | E(HARM)=0.000 E(CDIH)=4.681 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21843.537 grad(E)=2.165 E(BOND)=689.049 E(ANGL)=267.838 | | E(DIHE)=2865.414 E(IMPR)=54.715 E(VDW )=1691.449 E(ELEC)=-27470.330 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=53.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21844.340 grad(E)=1.474 E(BOND)=688.138 E(ANGL)=267.579 | | E(DIHE)=2865.477 E(IMPR)=53.013 E(VDW )=1691.276 E(ELEC)=-27468.240 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=53.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.705 grad(E)=0.987 E(BOND)=688.771 E(ANGL)=267.228 | | E(DIHE)=2865.397 E(IMPR)=52.247 E(VDW )=1691.386 E(ELEC)=-27472.918 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=53.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.278 grad(E)=1.324 E(BOND)=690.502 E(ANGL)=267.645 | | E(DIHE)=2865.352 E(IMPR)=52.732 E(VDW )=1691.615 E(ELEC)=-27477.142 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=53.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-21856.706 grad(E)=1.512 E(BOND)=690.814 E(ANGL)=267.174 | | E(DIHE)=2865.329 E(IMPR)=52.553 E(VDW )=1692.008 E(ELEC)=-27482.189 | | E(HARM)=0.000 E(CDIH)=4.701 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.711 grad(E)=1.466 E(BOND)=690.756 E(ANGL)=267.157 | | E(DIHE)=2865.328 E(IMPR)=52.478 E(VDW )=1691.991 E(ELEC)=-27482.039 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=52.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21858.746 grad(E)=2.523 E(BOND)=691.046 E(ANGL)=266.325 | | E(DIHE)=2865.558 E(IMPR)=54.192 E(VDW )=1692.641 E(ELEC)=-27485.834 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=52.635 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21860.054 grad(E)=1.446 E(BOND)=690.562 E(ANGL)=266.433 | | E(DIHE)=2865.464 E(IMPR)=52.097 E(VDW )=1692.346 E(ELEC)=-27484.384 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=52.739 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.939 grad(E)=0.996 E(BOND)=690.195 E(ANGL)=265.380 | | E(DIHE)=2865.792 E(IMPR)=51.373 E(VDW )=1692.812 E(ELEC)=-27486.784 | | E(HARM)=0.000 E(CDIH)=4.661 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21864.093 grad(E)=1.186 E(BOND)=690.306 E(ANGL)=265.236 | | E(DIHE)=2865.877 E(IMPR)=51.639 E(VDW )=1692.946 E(ELEC)=-27487.361 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=52.609 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.414 grad(E)=1.136 E(BOND)=689.924 E(ANGL)=264.887 | | E(DIHE)=2865.984 E(IMPR)=51.362 E(VDW )=1693.328 E(ELEC)=-27490.083 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=52.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21867.586 grad(E)=1.419 E(BOND)=689.997 E(ANGL)=264.908 | | E(DIHE)=2866.018 E(IMPR)=51.722 E(VDW )=1693.456 E(ELEC)=-27490.853 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=52.564 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.419 grad(E)=1.481 E(BOND)=689.881 E(ANGL)=265.236 | | E(DIHE)=2865.802 E(IMPR)=51.790 E(VDW )=1694.085 E(ELEC)=-27494.289 | | E(HARM)=0.000 E(CDIH)=4.518 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.524 grad(E)=1.225 E(BOND)=689.809 E(ANGL)=265.124 | | E(DIHE)=2865.833 E(IMPR)=51.394 E(VDW )=1693.973 E(ELEC)=-27493.745 | | E(HARM)=0.000 E(CDIH)=4.531 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.898 grad(E)=0.831 E(BOND)=688.883 E(ANGL)=264.874 | | E(DIHE)=2865.494 E(IMPR)=50.825 E(VDW )=1694.383 E(ELEC)=-27495.400 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=52.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.300 grad(E)=1.090 E(BOND)=688.689 E(ANGL)=265.137 | | E(DIHE)=2865.114 E(IMPR)=51.102 E(VDW )=1694.966 E(ELEC)=-27497.343 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=52.624 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21878.818 grad(E)=1.116 E(BOND)=687.263 E(ANGL)=264.293 | | E(DIHE)=2865.145 E(IMPR)=50.695 E(VDW )=1696.200 E(ELEC)=-27499.703 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=52.827 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21878.835 grad(E)=1.041 E(BOND)=687.286 E(ANGL)=264.298 | | E(DIHE)=2865.141 E(IMPR)=50.607 E(VDW )=1696.112 E(ELEC)=-27499.550 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=52.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21880.340 grad(E)=1.852 E(BOND)=687.374 E(ANGL)=263.894 | | E(DIHE)=2864.956 E(IMPR)=51.430 E(VDW )=1697.632 E(ELEC)=-27503.366 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=53.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21880.937 grad(E)=1.153 E(BOND)=687.121 E(ANGL)=263.894 | | E(DIHE)=2865.015 E(IMPR)=50.420 E(VDW )=1697.083 E(ELEC)=-27502.041 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=53.030 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.936 grad(E)=1.007 E(BOND)=687.686 E(ANGL)=263.797 | | E(DIHE)=2864.812 E(IMPR)=50.143 E(VDW )=1698.307 E(ELEC)=-27505.598 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=53.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21882.941 grad(E)=0.958 E(BOND)=687.642 E(ANGL)=263.790 | | E(DIHE)=2864.821 E(IMPR)=50.091 E(VDW )=1698.247 E(ELEC)=-27505.431 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=53.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.074 grad(E)=0.701 E(BOND)=688.007 E(ANGL)=263.621 | | E(DIHE)=2864.733 E(IMPR)=49.642 E(VDW )=1699.189 E(ELEC)=-27508.364 | | E(HARM)=0.000 E(CDIH)=4.599 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.956 grad(E)=1.027 E(BOND)=688.938 E(ANGL)=263.786 | | E(DIHE)=2864.642 E(IMPR)=49.789 E(VDW )=1700.350 E(ELEC)=-27511.816 | | E(HARM)=0.000 E(CDIH)=4.612 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.594 grad(E)=1.779 E(BOND)=689.256 E(ANGL)=262.720 | | E(DIHE)=2864.590 E(IMPR)=51.431 E(VDW )=1702.603 E(ELEC)=-27516.815 | | E(HARM)=0.000 E(CDIH)=4.534 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21888.026 grad(E)=1.179 E(BOND)=688.982 E(ANGL)=262.942 | | E(DIHE)=2864.601 E(IMPR)=50.289 E(VDW )=1701.875 E(ELEC)=-27515.248 | | E(HARM)=0.000 E(CDIH)=4.555 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.495 grad(E)=0.713 E(BOND)=688.960 E(ANGL)=262.162 | | E(DIHE)=2864.605 E(IMPR)=50.032 E(VDW )=1703.423 E(ELEC)=-27518.330 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=54.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.591 grad(E)=0.838 E(BOND)=689.091 E(ANGL)=262.075 | | E(DIHE)=2864.610 E(IMPR)=50.203 E(VDW )=1703.807 E(ELEC)=-27519.065 | | E(HARM)=0.000 E(CDIH)=4.498 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.539 grad(E)=0.620 E(BOND)=689.004 E(ANGL)=261.917 | | E(DIHE)=2864.540 E(IMPR)=49.917 E(VDW )=1704.662 E(ELEC)=-27521.247 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=54.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.211 grad(E)=0.915 E(BOND)=689.416 E(ANGL)=262.024 | | E(DIHE)=2864.480 E(IMPR)=50.101 E(VDW )=1705.584 E(ELEC)=-27523.482 | | E(HARM)=0.000 E(CDIH)=4.467 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= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-21894.227 grad(E)=1.840 E(BOND)=690.638 E(ANGL)=262.501 | | E(DIHE)=2864.180 E(IMPR)=51.446 E(VDW )=1707.431 E(ELEC)=-27528.931 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=54.050 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21894.836 grad(E)=1.088 E(BOND)=690.018 E(ANGL)=262.215 | | E(DIHE)=2864.290 E(IMPR)=50.235 E(VDW )=1706.707 E(ELEC)=-27526.864 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=54.104 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.826 grad(E)=0.742 E(BOND)=690.625 E(ANGL)=262.416 | | E(DIHE)=2864.180 E(IMPR)=50.022 E(VDW )=1707.938 E(ELEC)=-27530.423 | | E(HARM)=0.000 E(CDIH)=4.441 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21896.932 grad(E)=0.904 E(BOND)=690.915 E(ANGL)=262.549 | | E(DIHE)=2864.151 E(IMPR)=50.220 E(VDW )=1708.308 E(ELEC)=-27531.452 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=53.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.689 grad(E)=0.759 E(BOND)=690.708 E(ANGL)=262.321 | | E(DIHE)=2864.305 E(IMPR)=50.005 E(VDW )=1709.536 E(ELEC)=-27533.801 | | E(HARM)=0.000 E(CDIH)=4.406 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.775 grad(E)=0.936 E(BOND)=690.739 E(ANGL)=262.316 | | E(DIHE)=2864.350 E(IMPR)=50.180 E(VDW )=1709.885 E(ELEC)=-27534.448 | | E(HARM)=0.000 E(CDIH)=4.399 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.408 grad(E)=0.986 E(BOND)=689.907 E(ANGL)=261.876 | | E(DIHE)=2864.536 E(IMPR)=50.173 E(VDW )=1711.672 E(ELEC)=-27536.647 | | E(HARM)=0.000 E(CDIH)=4.377 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.429 grad(E)=0.881 E(BOND)=689.955 E(ANGL)=261.895 | | E(DIHE)=2864.516 E(IMPR)=50.056 E(VDW )=1711.485 E(ELEC)=-27536.423 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=53.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.213 grad(E)=0.694 E(BOND)=689.274 E(ANGL)=261.696 | | E(DIHE)=2864.466 E(IMPR)=49.844 E(VDW )=1713.079 E(ELEC)=-27538.621 | | E(HARM)=0.000 E(CDIH)=4.396 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21902.300 grad(E)=0.851 E(BOND)=689.197 E(ANGL)=261.708 | | E(DIHE)=2864.457 E(IMPR)=49.992 E(VDW )=1713.529 E(ELEC)=-27539.223 | | E(HARM)=0.000 E(CDIH)=4.403 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21903.515 grad(E)=1.154 E(BOND)=689.197 E(ANGL)=261.971 | | E(DIHE)=2864.395 E(IMPR)=50.352 E(VDW )=1715.647 E(ELEC)=-27543.089 | | E(HARM)=0.000 E(CDIH)=4.444 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21903.638 grad(E)=0.863 E(BOND)=689.125 E(ANGL)=261.863 | | E(DIHE)=2864.407 E(IMPR)=49.995 E(VDW )=1715.145 E(ELEC)=-27542.190 | | E(HARM)=0.000 E(CDIH)=4.433 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.223 grad(E)=0.595 E(BOND)=689.403 E(ANGL)=262.219 | | E(DIHE)=2864.555 E(IMPR)=49.434 E(VDW )=1716.865 E(ELEC)=-27545.665 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=53.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21905.279 grad(E)=0.703 E(BOND)=689.550 E(ANGL)=262.356 | | E(DIHE)=2864.590 E(IMPR)=49.455 E(VDW )=1717.261 E(ELEC)=-27546.447 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=53.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21906.736 grad(E)=0.612 E(BOND)=689.552 E(ANGL)=262.306 | | E(DIHE)=2864.575 E(IMPR)=49.250 E(VDW )=1718.720 E(ELEC)=-27549.014 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=53.443 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21906.924 grad(E)=0.853 E(BOND)=689.709 E(ANGL)=262.388 | | E(DIHE)=2864.570 E(IMPR)=49.410 E(VDW )=1719.484 E(ELEC)=-27550.326 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=53.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21907.695 grad(E)=1.413 E(BOND)=690.136 E(ANGL)=262.221 | | E(DIHE)=2864.361 E(IMPR)=50.039 E(VDW )=1721.851 E(ELEC)=-27554.063 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=53.323 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21907.999 grad(E)=0.874 E(BOND)=689.906 E(ANGL)=262.224 | | E(DIHE)=2864.432 E(IMPR)=49.405 E(VDW )=1721.019 E(ELEC)=-27552.768 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=53.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.483 grad(E)=0.570 E(BOND)=690.184 E(ANGL)=261.959 | | E(DIHE)=2864.258 E(IMPR)=49.202 E(VDW )=1722.569 E(ELEC)=-27555.393 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=53.285 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21909.735 grad(E)=0.746 E(BOND)=690.530 E(ANGL)=261.905 | | E(DIHE)=2864.156 E(IMPR)=49.419 E(VDW )=1723.544 E(ELEC)=-27557.004 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=53.246 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21911.328 grad(E)=0.555 E(BOND)=691.158 E(ANGL)=261.974 | | E(DIHE)=2864.175 E(IMPR)=49.157 E(VDW )=1725.445 E(ELEC)=-27560.817 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=53.124 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21911.443 grad(E)=0.703 E(BOND)=691.499 E(ANGL)=262.086 | | E(DIHE)=2864.186 E(IMPR)=49.275 E(VDW )=1726.124 E(ELEC)=-27562.149 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=53.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21912.805 grad(E)=0.885 E(BOND)=692.183 E(ANGL)=262.211 | | E(DIHE)=2864.195 E(IMPR)=49.487 E(VDW )=1728.419 E(ELEC)=-27566.648 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=52.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21912.819 grad(E)=0.802 E(BOND)=692.084 E(ANGL)=262.178 | | E(DIHE)=2864.193 E(IMPR)=49.396 E(VDW )=1728.207 E(ELEC)=-27566.240 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=52.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.513 grad(E)=1.171 E(BOND)=692.415 E(ANGL)=261.998 | | E(DIHE)=2864.184 E(IMPR)=49.920 E(VDW )=1730.389 E(ELEC)=-27569.699 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=52.844 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21913.739 grad(E)=0.736 E(BOND)=692.235 E(ANGL)=262.012 | | E(DIHE)=2864.185 E(IMPR)=49.419 E(VDW )=1729.658 E(ELEC)=-27568.555 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=52.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21914.879 grad(E)=0.505 E(BOND)=691.912 E(ANGL)=261.683 | | E(DIHE)=2864.193 E(IMPR)=49.252 E(VDW )=1730.918 E(ELEC)=-27570.143 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=52.850 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21915.201 grad(E)=0.694 E(BOND)=691.827 E(ANGL)=261.527 | | E(DIHE)=2864.204 E(IMPR)=49.418 E(VDW )=1732.051 E(ELEC)=-27571.541 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=52.831 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21916.139 grad(E)=1.108 E(BOND)=691.391 E(ANGL)=261.598 | | E(DIHE)=2864.240 E(IMPR)=49.989 E(VDW )=1734.307 E(ELEC)=-27574.929 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=52.817 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21916.217 grad(E)=0.855 E(BOND)=691.433 E(ANGL)=261.551 | | E(DIHE)=2864.231 E(IMPR)=49.678 E(VDW )=1733.812 E(ELEC)=-27574.197 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=52.819 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21917.441 grad(E)=0.551 E(BOND)=691.187 E(ANGL)=261.842 | | E(DIHE)=2864.225 E(IMPR)=49.584 E(VDW )=1735.620 E(ELEC)=-27577.124 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=52.817 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.495 grad(E)=0.657 E(BOND)=691.189 E(ANGL)=261.961 | | E(DIHE)=2864.225 E(IMPR)=49.699 E(VDW )=1736.092 E(ELEC)=-27577.876 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=52.817 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.559 grad(E)=0.494 E(BOND)=691.028 E(ANGL)=262.208 | | E(DIHE)=2864.166 E(IMPR)=49.438 E(VDW )=1737.480 E(ELEC)=-27580.127 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=52.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.774 grad(E)=0.701 E(BOND)=691.067 E(ANGL)=262.478 | | E(DIHE)=2864.131 E(IMPR)=49.505 E(VDW )=1738.458 E(ELEC)=-27581.688 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=52.862 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.565 grad(E)=0.923 E(BOND)=691.159 E(ANGL)=262.585 | | E(DIHE)=2864.078 E(IMPR)=49.490 E(VDW )=1740.918 E(ELEC)=-27585.191 | | E(HARM)=0.000 E(CDIH)=4.500 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21919.700 grad(E)=0.639 E(BOND)=691.065 E(ANGL)=262.510 | | E(DIHE)=2864.091 E(IMPR)=49.267 E(VDW )=1740.230 E(ELEC)=-27584.225 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=52.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.695 grad(E)=0.474 E(BOND)=690.927 E(ANGL)=262.054 | | E(DIHE)=2864.134 E(IMPR)=49.112 E(VDW )=1741.756 E(ELEC)=-27586.043 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=52.856 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21920.790 grad(E)=0.617 E(BOND)=690.957 E(ANGL)=261.922 | | E(DIHE)=2864.156 E(IMPR)=49.206 E(VDW )=1742.403 E(ELEC)=-27586.803 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=52.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21921.902 grad(E)=0.625 E(BOND)=691.307 E(ANGL)=261.616 | | E(DIHE)=2864.151 E(IMPR)=49.289 E(VDW )=1744.549 E(ELEC)=-27590.030 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=52.737 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.912 grad(E)=0.687 E(BOND)=691.372 E(ANGL)=261.602 | | E(DIHE)=2864.152 E(IMPR)=49.352 E(VDW )=1744.776 E(ELEC)=-27590.366 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=52.726 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.546 grad(E)=1.071 E(BOND)=692.247 E(ANGL)=261.786 | | E(DIHE)=2864.067 E(IMPR)=49.982 E(VDW )=1747.120 E(ELEC)=-27594.777 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=52.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21922.694 grad(E)=0.717 E(BOND)=691.928 E(ANGL)=261.693 | | E(DIHE)=2864.091 E(IMPR)=49.553 E(VDW )=1746.404 E(ELEC)=-27593.443 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=52.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.730 grad(E)=0.476 E(BOND)=692.533 E(ANGL)=261.945 | | E(DIHE)=2864.073 E(IMPR)=49.393 E(VDW )=1748.022 E(ELEC)=-27596.706 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=52.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.852 grad(E)=0.615 E(BOND)=692.934 E(ANGL)=262.134 | | E(DIHE)=2864.068 E(IMPR)=49.496 E(VDW )=1748.811 E(ELEC)=-27598.275 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=52.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21924.730 grad(E)=0.765 E(BOND)=692.888 E(ANGL)=262.100 | | E(DIHE)=2864.089 E(IMPR)=49.572 E(VDW )=1750.544 E(ELEC)=-27600.898 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=52.499 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.731 grad(E)=0.789 E(BOND)=692.892 E(ANGL)=262.103 | | E(DIHE)=2864.090 E(IMPR)=49.591 E(VDW )=1750.599 E(ELEC)=-27600.981 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=52.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.676 grad(E)=0.534 E(BOND)=692.669 E(ANGL)=261.982 | | E(DIHE)=2864.090 E(IMPR)=49.366 E(VDW )=1752.406 E(ELEC)=-27603.161 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=52.464 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.681 grad(E)=0.574 E(BOND)=692.668 E(ANGL)=261.985 | | E(DIHE)=2864.090 E(IMPR)=49.387 E(VDW )=1752.557 E(ELEC)=-27603.341 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=52.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.480 grad(E)=0.421 E(BOND)=692.484 E(ANGL)=261.793 | | E(DIHE)=2864.087 E(IMPR)=49.289 E(VDW )=1753.554 E(ELEC)=-27604.624 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=52.446 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.899 grad(E)=0.611 E(BOND)=692.480 E(ANGL)=261.665 | | E(DIHE)=2864.087 E(IMPR)=49.418 E(VDW )=1754.991 E(ELEC)=-27606.436 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=52.428 | | 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= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21927.828 grad(E)=0.838 E(BOND)=692.946 E(ANGL)=261.496 | | E(DIHE)=2864.117 E(IMPR)=49.705 E(VDW )=1757.326 E(ELEC)=-27610.393 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=52.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21927.883 grad(E)=0.667 E(BOND)=692.805 E(ANGL)=261.495 | | E(DIHE)=2864.110 E(IMPR)=49.513 E(VDW )=1756.872 E(ELEC)=-27609.636 | | E(HARM)=0.000 E(CDIH)=4.503 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.617 grad(E)=0.920 E(BOND)=692.958 E(ANGL)=261.308 | | E(DIHE)=2864.065 E(IMPR)=49.917 E(VDW )=1758.710 E(ELEC)=-27612.625 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=52.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21928.668 grad(E)=0.721 E(BOND)=692.889 E(ANGL)=261.322 | | E(DIHE)=2864.073 E(IMPR)=49.705 E(VDW )=1758.334 E(ELEC)=-27612.021 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=52.492 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.636 grad(E)=0.476 E(BOND)=692.809 E(ANGL)=261.182 | | E(DIHE)=2863.984 E(IMPR)=49.556 E(VDW )=1759.816 E(ELEC)=-27614.050 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=52.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21929.691 grad(E)=0.581 E(BOND)=692.843 E(ANGL)=261.180 | | E(DIHE)=2863.958 E(IMPR)=49.639 E(VDW )=1760.274 E(ELEC)=-27614.666 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=52.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.500 grad(E)=0.562 E(BOND)=692.453 E(ANGL)=261.012 | | E(DIHE)=2863.766 E(IMPR)=49.598 E(VDW )=1761.557 E(ELEC)=-27615.893 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=52.516 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.541 grad(E)=0.699 E(BOND)=692.393 E(ANGL)=260.997 | | E(DIHE)=2863.714 E(IMPR)=49.682 E(VDW )=1761.918 E(ELEC)=-27616.232 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=52.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.166 grad(E)=0.696 E(BOND)=692.319 E(ANGL)=261.011 | | E(DIHE)=2863.458 E(IMPR)=49.612 E(VDW )=1763.595 E(ELEC)=-27618.087 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=52.503 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21931.213 grad(E)=0.531 E(BOND)=692.300 E(ANGL)=260.986 | | E(DIHE)=2863.510 E(IMPR)=49.512 E(VDW )=1763.242 E(ELEC)=-27617.701 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=52.505 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.834 grad(E)=0.385 E(BOND)=692.393 E(ANGL)=261.009 | | E(DIHE)=2863.466 E(IMPR)=49.408 E(VDW )=1764.002 E(ELEC)=-27619.071 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=52.527 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21932.192 grad(E)=0.536 E(BOND)=692.747 E(ANGL)=261.194 | | E(DIHE)=2863.406 E(IMPR)=49.439 E(VDW )=1765.175 E(ELEC)=-27621.154 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=52.562 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21932.882 grad(E)=0.832 E(BOND)=693.169 E(ANGL)=261.225 | | E(DIHE)=2863.533 E(IMPR)=49.674 E(VDW )=1767.124 E(ELEC)=-27624.553 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=52.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21932.947 grad(E)=0.631 E(BOND)=693.024 E(ANGL)=261.189 | | E(DIHE)=2863.502 E(IMPR)=49.485 E(VDW )=1766.676 E(ELEC)=-27623.780 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=52.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.718 grad(E)=0.565 E(BOND)=693.354 E(ANGL)=261.047 | | E(DIHE)=2863.549 E(IMPR)=49.527 E(VDW )=1768.153 E(ELEC)=-27626.235 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=52.628 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21933.719 grad(E)=0.577 E(BOND)=693.365 E(ANGL)=261.047 | | E(DIHE)=2863.550 E(IMPR)=49.536 E(VDW )=1768.183 E(ELEC)=-27626.285 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=52.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21934.392 grad(E)=0.606 E(BOND)=693.636 E(ANGL)=260.728 | | E(DIHE)=2863.493 E(IMPR)=49.612 E(VDW )=1769.359 E(ELEC)=-27628.124 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=52.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21934.394 grad(E)=0.635 E(BOND)=693.655 E(ANGL)=260.717 | | E(DIHE)=2863.490 E(IMPR)=49.636 E(VDW )=1769.416 E(ELEC)=-27628.213 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=52.648 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.040 grad(E)=0.583 E(BOND)=694.030 E(ANGL)=260.415 | | E(DIHE)=2863.415 E(IMPR)=49.655 E(VDW )=1770.638 E(ELEC)=-27630.205 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=52.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21935.041 grad(E)=0.559 E(BOND)=694.009 E(ANGL)=260.424 | | E(DIHE)=2863.418 E(IMPR)=49.636 E(VDW )=1770.587 E(ELEC)=-27630.122 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=52.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.743 grad(E)=0.370 E(BOND)=694.227 E(ANGL)=260.354 | | E(DIHE)=2863.399 E(IMPR)=49.502 E(VDW )=1771.523 E(ELEC)=-27631.866 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=52.726 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21935.877 grad(E)=0.492 E(BOND)=694.471 E(ANGL)=260.371 | | E(DIHE)=2863.391 E(IMPR)=49.566 E(VDW )=1772.155 E(ELEC)=-27633.027 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21936.634 grad(E)=0.506 E(BOND)=694.355 E(ANGL)=260.666 | | E(DIHE)=2863.393 E(IMPR)=49.449 E(VDW )=1773.479 E(ELEC)=-27635.187 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=52.820 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21936.656 grad(E)=0.599 E(BOND)=694.375 E(ANGL)=260.750 | | E(DIHE)=2863.394 E(IMPR)=49.482 E(VDW )=1773.748 E(ELEC)=-27635.620 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=52.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21937.019 grad(E)=0.858 E(BOND)=694.142 E(ANGL)=261.125 | | E(DIHE)=2863.292 E(IMPR)=49.602 E(VDW )=1775.304 E(ELEC)=-27637.697 | | E(HARM)=0.000 E(CDIH)=4.316 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21937.164 grad(E)=0.519 E(BOND)=694.181 E(ANGL)=260.969 | | E(DIHE)=2863.327 E(IMPR)=49.365 E(VDW )=1774.758 E(ELEC)=-27636.976 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=52.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21937.759 grad(E)=0.355 E(BOND)=693.816 E(ANGL)=260.936 | | E(DIHE)=2863.215 E(IMPR)=49.279 E(VDW )=1775.467 E(ELEC)=-27637.689 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=52.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21938.036 grad(E)=0.459 E(BOND)=693.538 E(ANGL)=261.012 | | E(DIHE)=2863.074 E(IMPR)=49.322 E(VDW )=1776.395 E(ELEC)=-27638.603 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=52.907 | | 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= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-21938.787 grad(E)=0.486 E(BOND)=693.108 E(ANGL)=260.916 | | E(DIHE)=2863.106 E(IMPR)=49.280 E(VDW )=1777.829 E(ELEC)=-27640.211 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=52.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21938.794 grad(E)=0.537 E(BOND)=693.084 E(ANGL)=260.920 | | E(DIHE)=2863.110 E(IMPR)=49.308 E(VDW )=1777.988 E(ELEC)=-27640.387 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=52.862 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21939.046 grad(E)=1.007 E(BOND)=693.220 E(ANGL)=260.903 | | E(DIHE)=2863.180 E(IMPR)=49.621 E(VDW )=1779.707 E(ELEC)=-27642.813 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=52.806 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21939.249 grad(E)=0.564 E(BOND)=693.117 E(ANGL)=260.878 | | E(DIHE)=2863.151 E(IMPR)=49.281 E(VDW )=1779.014 E(ELEC)=-27641.843 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=52.828 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21939.812 grad(E)=0.388 E(BOND)=693.280 E(ANGL)=260.838 | | E(DIHE)=2863.134 E(IMPR)=49.263 E(VDW )=1780.004 E(ELEC)=-27643.460 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=52.800 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21939.846 grad(E)=0.478 E(BOND)=693.364 E(ANGL)=260.846 | | E(DIHE)=2863.130 E(IMPR)=49.339 E(VDW )=1780.317 E(ELEC)=-27643.964 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21940.430 grad(E)=0.354 E(BOND)=693.401 E(ANGL)=260.843 | | E(DIHE)=2863.070 E(IMPR)=49.332 E(VDW )=1781.125 E(ELEC)=-27645.325 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21940.517 grad(E)=0.484 E(BOND)=693.489 E(ANGL)=260.887 | | E(DIHE)=2863.038 E(IMPR)=49.443 E(VDW )=1781.584 E(ELEC)=-27646.087 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=52.793 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21940.976 grad(E)=0.763 E(BOND)=693.463 E(ANGL)=261.067 | | E(DIHE)=2863.051 E(IMPR)=49.586 E(VDW )=1782.753 E(ELEC)=-27648.043 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=52.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21941.027 grad(E)=0.569 E(BOND)=693.436 E(ANGL)=261.004 | | E(DIHE)=2863.047 E(IMPR)=49.451 E(VDW )=1782.470 E(ELEC)=-27647.576 | | E(HARM)=0.000 E(CDIH)=4.326 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.587 grad(E)=0.405 E(BOND)=693.474 E(ANGL)=261.103 | | E(DIHE)=2863.058 E(IMPR)=49.315 E(VDW )=1783.352 E(ELEC)=-27649.036 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=52.829 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.592 grad(E)=0.445 E(BOND)=693.491 E(ANGL)=261.122 | | E(DIHE)=2863.060 E(IMPR)=49.331 E(VDW )=1783.447 E(ELEC)=-27649.192 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=52.831 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.114 grad(E)=0.320 E(BOND)=693.722 E(ANGL)=261.146 | | E(DIHE)=2863.038 E(IMPR)=49.188 E(VDW )=1784.028 E(ELEC)=-27650.381 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=52.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.296 grad(E)=0.461 E(BOND)=694.083 E(ANGL)=261.249 | | E(DIHE)=2863.017 E(IMPR)=49.178 E(VDW )=1784.637 E(ELEC)=-27651.607 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=52.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-21942.529 grad(E)=1.002 E(BOND)=694.398 E(ANGL)=261.410 | | E(DIHE)=2862.927 E(IMPR)=49.459 E(VDW )=1785.628 E(ELEC)=-27653.472 | | E(HARM)=0.000 E(CDIH)=4.302 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= 162 ------ stepsize= -0.0002 ----------------------- | Etotal =-21942.718 grad(E)=0.571 E(BOND)=694.224 E(ANGL)=261.314 | | E(DIHE)=2862.962 E(IMPR)=49.151 E(VDW )=1785.226 E(ELEC)=-27652.725 | | E(HARM)=0.000 E(CDIH)=4.311 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= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.246 grad(E)=0.358 E(BOND)=694.202 E(ANGL)=261.323 | | E(DIHE)=2862.915 E(IMPR)=48.994 E(VDW )=1785.750 E(ELEC)=-27653.538 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=52.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21943.282 grad(E)=0.438 E(BOND)=694.232 E(ANGL)=261.350 | | E(DIHE)=2862.900 E(IMPR)=49.014 E(VDW )=1785.930 E(ELEC)=-27653.811 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=52.828 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21943.746 grad(E)=0.353 E(BOND)=693.981 E(ANGL)=261.101 | | E(DIHE)=2862.928 E(IMPR)=49.008 E(VDW )=1786.303 E(ELEC)=-27654.147 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=52.838 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.832 grad(E)=0.509 E(BOND)=693.874 E(ANGL)=260.974 | | E(DIHE)=2862.949 E(IMPR)=49.116 E(VDW )=1786.552 E(ELEC)=-27654.366 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=52.845 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21944.259 grad(E)=0.550 E(BOND)=693.783 E(ANGL)=260.758 | | E(DIHE)=2862.994 E(IMPR)=49.274 E(VDW )=1787.141 E(ELEC)=-27655.232 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=52.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21944.281 grad(E)=0.439 E(BOND)=693.779 E(ANGL)=260.784 | | E(DIHE)=2862.985 E(IMPR)=49.182 E(VDW )=1787.031 E(ELEC)=-27655.074 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21944.732 grad(E)=0.339 E(BOND)=693.799 E(ANGL)=260.819 | | E(DIHE)=2862.985 E(IMPR)=49.191 E(VDW )=1787.325 E(ELEC)=-27655.838 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=52.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.798 grad(E)=0.467 E(BOND)=693.860 E(ANGL)=260.872 | | E(DIHE)=2862.986 E(IMPR)=49.287 E(VDW )=1787.491 E(ELEC)=-27656.261 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=52.780 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21945.182 grad(E)=0.612 E(BOND)=693.975 E(ANGL)=261.119 | | E(DIHE)=2862.968 E(IMPR)=49.288 E(VDW )=1787.927 E(ELEC)=-27657.397 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=52.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21945.209 grad(E)=0.478 E(BOND)=693.931 E(ANGL)=261.056 | | E(DIHE)=2862.971 E(IMPR)=49.219 E(VDW )=1787.836 E(ELEC)=-27657.166 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=52.729 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.692 grad(E)=0.356 E(BOND)=693.834 E(ANGL)=261.062 | | E(DIHE)=2862.927 E(IMPR)=49.146 E(VDW )=1788.167 E(ELEC)=-27657.784 | | E(HARM)=0.000 E(CDIH)=4.258 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21945.707 grad(E)=0.418 E(BOND)=693.835 E(ANGL)=261.077 | | E(DIHE)=2862.919 E(IMPR)=49.177 E(VDW )=1788.238 E(ELEC)=-27657.913 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=52.692 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.190 grad(E)=0.342 E(BOND)=693.592 E(ANGL)=260.752 | | E(DIHE)=2862.907 E(IMPR)=49.147 E(VDW )=1788.573 E(ELEC)=-27658.147 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=52.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21946.228 grad(E)=0.441 E(BOND)=693.546 E(ANGL)=260.659 | | E(DIHE)=2862.904 E(IMPR)=49.199 E(VDW )=1788.700 E(ELEC)=-27658.233 | | E(HARM)=0.000 E(CDIH)=4.297 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21946.331 grad(E)=0.916 E(BOND)=693.568 E(ANGL)=260.364 | | E(DIHE)=2862.853 E(IMPR)=49.740 E(VDW )=1789.148 E(ELEC)=-27659.001 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=52.723 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21946.517 grad(E)=0.468 E(BOND)=693.525 E(ANGL)=260.476 | | E(DIHE)=2862.875 E(IMPR)=49.325 E(VDW )=1788.945 E(ELEC)=-27658.660 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=52.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-21946.932 grad(E)=0.294 E(BOND)=693.645 E(ANGL)=260.386 | | E(DIHE)=2862.828 E(IMPR)=49.393 E(VDW )=1789.185 E(ELEC)=-27659.357 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=52.729 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21947.027 grad(E)=0.375 E(BOND)=693.810 E(ANGL)=260.364 | | E(DIHE)=2862.795 E(IMPR)=49.534 E(VDW )=1789.373 E(ELEC)=-27659.886 | | E(HARM)=0.000 E(CDIH)=4.241 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21947.485 grad(E)=0.290 E(BOND)=693.980 E(ANGL)=260.314 | | E(DIHE)=2862.790 E(IMPR)=49.522 E(VDW )=1789.539 E(ELEC)=-27660.655 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=52.777 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21947.577 grad(E)=0.416 E(BOND)=694.177 E(ANGL)=260.332 | | E(DIHE)=2862.789 E(IMPR)=49.590 E(VDW )=1789.659 E(ELEC)=-27661.183 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=52.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-21947.743 grad(E)=0.834 E(BOND)=694.403 E(ANGL)=259.932 | | E(DIHE)=2862.773 E(IMPR)=49.789 E(VDW )=1789.911 E(ELEC)=-27661.725 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=52.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21947.901 grad(E)=0.461 E(BOND)=694.272 E(ANGL)=260.072 | | E(DIHE)=2862.778 E(IMPR)=49.549 E(VDW )=1789.805 E(ELEC)=-27661.504 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=52.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21948.303 grad(E)=0.326 E(BOND)=694.285 E(ANGL)=259.741 | | E(DIHE)=2862.762 E(IMPR)=49.409 E(VDW )=1789.908 E(ELEC)=-27661.593 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=52.892 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21948.327 grad(E)=0.403 E(BOND)=694.317 E(ANGL)=259.655 | | E(DIHE)=2862.758 E(IMPR)=49.417 E(VDW )=1789.942 E(ELEC)=-27661.620 | | E(HARM)=0.000 E(CDIH)=4.297 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21948.751 grad(E)=0.316 E(BOND)=694.305 E(ANGL)=259.623 | | E(DIHE)=2862.748 E(IMPR)=49.240 E(VDW )=1789.918 E(ELEC)=-27661.805 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=52.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21948.795 grad(E)=0.419 E(BOND)=694.338 E(ANGL)=259.633 | | E(DIHE)=2862.746 E(IMPR)=49.236 E(VDW )=1789.911 E(ELEC)=-27661.886 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21949.137 grad(E)=0.641 E(BOND)=694.415 E(ANGL)=259.873 | | E(DIHE)=2862.624 E(IMPR)=49.327 E(VDW )=1789.757 E(ELEC)=-27662.355 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=52.935 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21949.164 grad(E)=0.496 E(BOND)=694.376 E(ANGL)=259.809 | | E(DIHE)=2862.649 E(IMPR)=49.247 E(VDW )=1789.788 E(ELEC)=-27662.256 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=52.935 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21949.514 grad(E)=0.398 E(BOND)=694.385 E(ANGL)=259.923 | | E(DIHE)=2862.544 E(IMPR)=49.274 E(VDW )=1789.640 E(ELEC)=-27662.495 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=52.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21949.514 grad(E)=0.378 E(BOND)=694.381 E(ANGL)=259.916 | | E(DIHE)=2862.549 E(IMPR)=49.261 E(VDW )=1789.647 E(ELEC)=-27662.483 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=52.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21949.837 grad(E)=0.266 E(BOND)=694.153 E(ANGL)=259.773 | | E(DIHE)=2862.523 E(IMPR)=49.274 E(VDW )=1789.541 E(ELEC)=-27662.309 | | E(HARM)=0.000 E(CDIH)=4.301 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= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.006 grad(E)=0.352 E(BOND)=693.938 E(ANGL)=259.641 | | E(DIHE)=2862.488 E(IMPR)=49.384 E(VDW )=1789.396 E(ELEC)=-27662.057 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=52.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21950.442 grad(E)=0.443 E(BOND)=693.478 E(ANGL)=259.657 | | E(DIHE)=2862.463 E(IMPR)=49.360 E(VDW )=1789.081 E(ELEC)=-27661.680 | | E(HARM)=0.000 E(CDIH)=4.350 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21950.442 grad(E)=0.455 E(BOND)=693.469 E(ANGL)=259.659 | | E(DIHE)=2862.462 E(IMPR)=49.365 E(VDW )=1789.072 E(ELEC)=-27661.670 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=52.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.712 grad(E)=0.578 E(BOND)=693.543 E(ANGL)=259.923 | | E(DIHE)=2862.442 E(IMPR)=49.312 E(VDW )=1788.706 E(ELEC)=-27661.841 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=52.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21950.758 grad(E)=0.399 E(BOND)=693.500 E(ANGL)=259.836 | | E(DIHE)=2862.447 E(IMPR)=49.246 E(VDW )=1788.806 E(ELEC)=-27661.794 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=52.829 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.105 grad(E)=0.296 E(BOND)=693.743 E(ANGL)=259.940 | | E(DIHE)=2862.433 E(IMPR)=49.183 E(VDW )=1788.558 E(ELEC)=-27662.156 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=52.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21951.194 grad(E)=0.424 E(BOND)=694.001 E(ANGL)=260.061 | | E(DIHE)=2862.423 E(IMPR)=49.224 E(VDW )=1788.359 E(ELEC)=-27662.452 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=52.822 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.779 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.145 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.240 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.280 E(NOE)= 3.913 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.221 E(NOE)= 2.432 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.157 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.458 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.288 E(NOE)= 4.143 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($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 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.947 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.147 E(NOE)= 1.085 ========== 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)= 0.910 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.779 ========== spectrum 1 restraint 67 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.277 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.145 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.327 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.228 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.157 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.240 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.280 E(NOE)= 3.913 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.221 E(NOE)= 2.432 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.301 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.131 E(NOE)= 0.862 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.157 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.458 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.288 E(NOE)= 4.143 ========== spectrum 1 restraint 289 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.893 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.842 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.142 E(NOE)= 1.004 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.758 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.638 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.158 E(NOE)= 1.248 ========== 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)= 0.644 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.136 E(NOE)= 0.931 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.608 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.158 E(NOE)= 1.243 ========== 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)= 0.563 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.186 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.146 E(NOE)= 1.071 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 29 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 29 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.269457E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.623 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.622615 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.266 1.329 -0.063 0.991 250.000 ( 21 N | 21 CA ) 1.408 1.458 -0.050 0.628 250.000 ( 74 CB | 74 CG ) 1.468 1.520 -0.052 0.673 250.000 ( 97 N | 97 CA ) 1.395 1.458 -0.063 1.000 250.000 ( 97 C | 98 N ) 1.278 1.329 -0.051 0.652 250.000 ( 98 C | 99 N ) 1.279 1.329 -0.050 0.634 250.000 ( 121 N | 121 CA ) 1.403 1.458 -0.055 0.758 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188221E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 105.267 111.140 -5.873 2.626 250.000 ( 10 N | 10 CA | 10 C ) 104.603 111.140 -6.536 3.254 250.000 ( 17 N | 17 CA | 17 HA ) 102.956 108.051 -5.095 0.395 50.000 ( 23 HB | 23 CB | 23 OG1 ) 113.867 108.693 5.174 0.408 50.000 ( 30 HN | 30 N | 30 CA ) 113.906 119.237 -5.331 0.433 50.000 ( 31 HN | 31 N | 31 CA ) 113.179 119.237 -6.058 0.559 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.782 109.283 -5.501 0.461 50.000 ( 30 C | 31 N | 31 HN ) 125.092 119.249 5.843 0.520 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.428 108.693 5.735 0.501 50.000 ( 40 N | 40 CA | 40 C ) 105.431 111.140 -5.709 2.482 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.362 109.500 -5.138 0.402 50.000 ( 50 N | 50 CA | 50 HA ) 102.662 108.051 -5.388 0.442 50.000 ( 66 CB | 66 CG | 66 CD ) 116.990 111.312 5.678 2.455 250.000 ( 74 N | 74 CA | 74 HA ) 115.298 108.051 7.247 0.800 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.047 108.724 -11.677 2.077 50.000 ( 97 HN | 97 N | 97 CA ) 113.341 119.237 -5.895 0.529 50.000 ( 98 N | 98 CA | 98 HA ) 103.040 108.051 -5.011 0.382 50.000 ( 100 N | 100 CA | 100 HA ) 102.383 108.051 -5.668 0.489 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.369 109.283 -5.915 0.533 50.000 ( 121 HN | 121 N | 121 CA ) 111.709 119.237 -7.527 0.863 50.000 ( 121 CA | 121 CB | 121 HB1 ) 114.470 109.283 5.187 0.410 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.789 109.283 -8.495 1.099 50.000 ( 120 C | 121 N | 121 HN ) 124.780 119.249 5.531 0.466 50.000 ( 123 HN | 123 N | 123 CA ) 112.602 119.237 -6.635 0.671 50.000 ( 123 CB | 123 CG | 123 HG ) 101.661 109.249 -7.588 0.877 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.099 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09866 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) 172.260 180.000 7.740 1.825 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) -173.893 180.000 -6.107 1.136 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.076 180.000 -6.924 1.461 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.712 180.000 5.288 0.852 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.491 180.000 -8.509 2.205 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.231 180.000 6.769 1.396 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.193 180.000 5.807 1.027 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.908 180.000 5.092 0.790 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.641 180.000 -5.359 0.875 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.952 180.000 -6.048 1.114 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.075 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07455 (real) X-PLOR> evaluate ($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 false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5905 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5905 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 201088 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4222.351 grad(E)=2.721 E(BOND)=61.825 E(ANGL)=209.207 | | E(DIHE)=572.485 E(IMPR)=49.224 E(VDW )=-550.624 E(ELEC)=-4621.659 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=52.822 | | 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 | ------------------------------------------------------------------------------- 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 5905 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_11.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= 5905 current= 0 HEAP: maximum use= 2747804 current use= 822672 X-PLOR: total CPU time= 3387.6399 s X-PLOR: entry time at 01:14:10 11-Sep-04 X-PLOR: exit time at 02:10:39 11-Sep-04