XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:09 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_8.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -329.135 COOR>REMARK E-NOE_restraints: 49.4543 COOR>REMARK E-CDIH_restraints: 3.32417 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.595696E-02 COOR>REMARK RMS-CDIH_restraints: 0.54308 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 3 25 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:53 created by user: COOR>ATOM 1 HA MET 1 1.774 -0.859 -1.826 1.00 0.00 COOR>ATOM 2 CB MET 1 1.755 1.273 -2.032 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:30 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.643000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.990000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.291000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -65.522000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.483000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.071000 X-PLOR>evaluate ($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= 1966(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2023(MAXA= 36000) NBOND= 2027(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 149(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= 2671(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 365(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= 2023(MAXA= 36000) NBOND= 2027(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 149(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= 2671(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 365(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= 2023(MAXA= 36000) NBOND= 2027(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 149(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= 2671(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 365(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= 2026(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 150(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= 2674(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 366(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= 2026(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 150(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= 2674(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 366(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= 2026(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 150(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= 2674(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 366(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= 2026(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 150(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= 2674(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2725(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(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= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(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= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(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= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(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= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(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= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(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= 2275(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 233(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= 2923(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 449(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= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(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= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(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= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(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= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2386(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 270(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= 3034(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 486(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= 2554(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 326(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= 3202(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 542(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= 2617(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 563(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= 2617(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 563(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= 2800(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 408(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= 3448(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 624(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= 2944(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 456(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= 3592(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 672(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= 3100(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 508(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= 3748(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 724(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= 3100(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 508(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= 3748(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 724(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= 3211(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 4025(MAXT= 36000) NGRP= 545(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= 3859(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 4241(MAXT= 36000) NGRP= 761(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 842(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= 3565(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 663(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= 4213(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 879(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= 3565(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 663(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= 4213(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 879(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= 3643(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 689(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= 4291(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 4385(MAXT= 36000) NGRP= 905(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= 3916(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 780(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= 4564(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4476(MAXT= 36000) NGRP= 996(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= 3982(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 802(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= 4630(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4498(MAXT= 36000) NGRP= 1018(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= 3982(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 802(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= 4630(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4498(MAXT= 36000) NGRP= 1018(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= 4006(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 810(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= 4654(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4506(MAXT= 36000) NGRP= 1026(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= 4081(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 835(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= 4729(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 4531(MAXT= 36000) NGRP= 1051(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= 4081(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 835(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= 4729(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 4531(MAXT= 36000) NGRP= 1051(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= 4081(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 835(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= 4729(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 4531(MAXT= 36000) NGRP= 1051(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= 4096(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 840(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= 4744(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4536(MAXT= 36000) NGRP= 1056(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= 4303(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 4389(MAXT= 36000) NGRP= 909(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= 4951(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1125(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= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(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= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(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= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(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= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(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= 4606(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4490(MAXT= 36000) NGRP= 1010(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= 5254(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4706(MAXT= 36000) NGRP= 1226(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= 4639(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4501(MAXT= 36000) NGRP= 1021(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= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(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= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(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= 5491(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 4785(MAXT= 36000) NGRP= 1305(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= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(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= 5491(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 4785(MAXT= 36000) NGRP= 1305(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5182(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4682(MAXT= 36000) NGRP= 1202(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= 5830(MAXA= 36000) NBOND= 4565(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1418(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= 5365(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4743(MAXT= 36000) NGRP= 1263(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= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(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= 5365(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4743(MAXT= 36000) NGRP= 1263(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= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(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= 5365(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4743(MAXT= 36000) NGRP= 1263(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= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(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= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(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= 6067(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 4977(MAXT= 36000) NGRP= 1497(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= 5452(MAXA= 36000) NBOND= 4313(MAXB= 36000) NTHETA= 4772(MAXT= 36000) NGRP= 1292(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= 6100(MAXA= 36000) NBOND= 4745(MAXB= 36000) NTHETA= 4988(MAXT= 36000) NGRP= 1508(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= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(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= 6109(MAXA= 36000) NBOND= 4751(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1511(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= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(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= 6109(MAXA= 36000) NBOND= 4751(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1511(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= 5482(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4782(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 4765(MAXB= 36000) NTHETA= 4998(MAXT= 36000) NGRP= 1518(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 6280(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 5048(MAXT= 36000) NGRP= 1568(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= 5743(MAXA= 36000) NBOND= 4507(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1389(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= 6391(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1605(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= 5743(MAXA= 36000) NBOND= 4507(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1389(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= 6391(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1605(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= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(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= 6421(MAXA= 36000) NBOND= 4959(MAXB= 36000) NTHETA= 5095(MAXT= 36000) NGRP= 1615(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= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(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= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(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 5914 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 3 atoms have been selected out of 5914 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5914 SELRPN: 1960 atoms have been selected out of 5914 SELRPN: 1960 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 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 5914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11862 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 562462 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11220.643 grad(E)=14.382 E(BOND)=159.725 E(ANGL)=87.071 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1175.032 E(ELEC)=-13606.188 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11310.641 grad(E)=13.314 E(BOND)=163.804 E(ANGL)=92.897 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1165.515 E(ELEC)=-13696.573 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11471.657 grad(E)=12.714 E(BOND)=264.110 E(ANGL)=232.849 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1128.984 E(ELEC)=-14061.314 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11656.954 grad(E)=11.722 E(BOND)=405.102 E(ANGL)=146.550 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1101.807 E(ELEC)=-14274.129 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11732.206 grad(E)=12.022 E(BOND)=653.821 E(ANGL)=96.791 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1073.336 E(ELEC)=-14519.868 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11987.147 grad(E)=11.675 E(BOND)=696.565 E(ANGL)=99.908 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1070.895 E(ELEC)=-14818.230 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12157.278 grad(E)=13.231 E(BOND)=1035.477 E(ANGL)=126.553 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1083.848 E(ELEC)=-15366.871 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12552.315 grad(E)=15.672 E(BOND)=888.535 E(ANGL)=198.450 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1130.475 E(ELEC)=-15733.490 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12554.273 grad(E)=15.160 E(BOND)=888.130 E(ANGL)=178.535 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1125.306 E(ELEC)=-15709.960 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13014.596 grad(E)=13.269 E(BOND)=829.643 E(ANGL)=157.006 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1160.274 E(ELEC)=-16125.233 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13015.009 grad(E)=13.400 E(BOND)=832.444 E(ANGL)=164.241 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1162.361 E(ELEC)=-16137.770 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13188.158 grad(E)=12.441 E(BOND)=549.102 E(ANGL)=145.299 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1148.317 E(ELEC)=-15994.590 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13198.705 grad(E)=11.733 E(BOND)=587.530 E(ANGL)=122.139 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1150.472 E(ELEC)=-16022.561 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13279.202 grad(E)=11.285 E(BOND)=490.346 E(ANGL)=101.248 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1149.939 E(ELEC)=-15984.450 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13294.349 grad(E)=11.608 E(BOND)=443.973 E(ANGL)=107.210 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1150.027 E(ELEC)=-15959.274 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13365.568 grad(E)=11.791 E(BOND)=371.907 E(ANGL)=186.330 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1137.247 E(ELEC)=-16024.767 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13366.767 grad(E)=11.596 E(BOND)=378.282 E(ANGL)=170.014 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1138.522 E(ELEC)=-16017.300 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13478.531 grad(E)=11.460 E(BOND)=332.986 E(ANGL)=164.225 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1130.884 E(ELEC)=-16070.342 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 0.0011 ----------------------- | Etotal =-13577.320 grad(E)=12.388 E(BOND)=352.448 E(ANGL)=164.886 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1124.956 E(ELEC)=-16183.326 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13805.414 grad(E)=12.750 E(BOND)=493.103 E(ANGL)=138.686 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1096.371 E(ELEC)=-16497.289 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13807.215 grad(E)=13.013 E(BOND)=515.175 E(ANGL)=146.449 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1095.074 E(ELEC)=-16527.628 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13921.270 grad(E)=12.374 E(BOND)=867.473 E(ANGL)=137.755 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1055.200 E(ELEC)=-16945.413 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13961.843 grad(E)=11.348 E(BOND)=709.692 E(ANGL)=104.523 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1065.637 E(ELEC)=-16805.411 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14010.641 grad(E)=11.165 E(BOND)=638.838 E(ANGL)=103.286 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1063.204 E(ELEC)=-16779.685 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14046.260 grad(E)=11.494 E(BOND)=552.191 E(ANGL)=111.126 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1059.513 E(ELEC)=-16732.805 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14093.675 grad(E)=12.349 E(BOND)=480.175 E(ANGL)=171.000 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1069.691 E(ELEC)=-16778.257 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14105.871 grad(E)=11.563 E(BOND)=496.150 E(ANGL)=132.777 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1065.756 E(ELEC)=-16764.269 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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 562915 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14187.457 grad(E)=11.495 E(BOND)=466.443 E(ANGL)=142.520 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1085.739 E(ELEC)=-16845.875 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14201.972 grad(E)=11.838 E(BOND)=472.742 E(ANGL)=158.729 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1103.467 E(ELEC)=-16900.626 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14246.300 grad(E)=12.325 E(BOND)=440.306 E(ANGL)=134.030 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1121.423 E(ELEC)=-16905.774 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14263.424 grad(E)=11.390 E(BOND)=446.714 E(ANGL)=115.503 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1114.542 E(ELEC)=-16903.899 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14322.231 grad(E)=11.182 E(BOND)=461.377 E(ANGL)=110.117 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1121.982 E(ELEC)=-16979.422 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-14395.039 grad(E)=11.778 E(BOND)=586.409 E(ANGL)=132.746 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1156.683 E(ELEC)=-17234.592 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-14429.689 grad(E)=12.848 E(BOND)=787.953 E(ANGL)=165.678 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1235.250 E(ELEC)=-17582.285 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-14471.991 grad(E)=11.589 E(BOND)=672.209 E(ANGL)=124.347 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1193.905 E(ELEC)=-17426.166 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14574.844 grad(E)=11.304 E(BOND)=562.347 E(ANGL)=106.155 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1226.426 E(ELEC)=-17433.487 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-14589.811 grad(E)=11.712 E(BOND)=526.308 E(ANGL)=110.670 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1247.330 E(ELEC)=-17437.834 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-14641.231 grad(E)=12.259 E(BOND)=450.508 E(ANGL)=191.210 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1266.541 E(ELEC)=-17513.205 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-14666.380 grad(E)=11.447 E(BOND)=460.327 E(ANGL)=136.899 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1258.606 E(ELEC)=-17485.927 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14722.306 grad(E)=11.500 E(BOND)=430.467 E(ANGL)=147.055 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1252.919 E(ELEC)=-17516.462 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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 | ------------------------------------------------------------------------------- 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 5914 X-PLOR> vector do (refx=x) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 563393 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 =-14722.306 grad(E)=11.500 E(BOND)=430.467 E(ANGL)=147.055 | | E(DIHE)=910.732 E(IMPR)=0.204 E(VDW )=1252.919 E(ELEC)=-17516.462 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14710.670 grad(E)=11.231 E(BOND)=423.232 E(ANGL)=145.594 | | E(DIHE)=910.682 E(IMPR)=23.209 E(VDW )=1251.000 E(ELEC)=-17517.004 | | E(HARM)=0.001 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=49.335 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14723.738 grad(E)=11.467 E(BOND)=429.553 E(ANGL)=146.871 | | E(DIHE)=910.726 E(IMPR)=0.204 E(VDW )=1252.679 E(ELEC)=-17516.530 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=49.439 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14705.769 grad(E)=11.344 E(BOND)=426.372 E(ANGL)=146.229 | | E(DIHE)=910.704 E(IMPR)=23.167 E(VDW )=1251.839 E(ELEC)=-17516.767 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=49.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.013 grad(E)=11.461 E(BOND)=429.378 E(ANGL)=146.836 | | E(DIHE)=910.725 E(IMPR)=0.204 E(VDW )=1252.633 E(ELEC)=-17516.543 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=49.436 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14703.434 grad(E)=11.397 E(BOND)=427.871 E(ANGL)=146.532 | | E(DIHE)=910.714 E(IMPR)=23.147 E(VDW )=1252.236 E(ELEC)=-17516.655 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=49.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.074 grad(E)=11.460 E(BOND)=429.339 E(ANGL)=146.828 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.623 E(ELEC)=-17516.546 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=49.436 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14702.294 grad(E)=11.423 E(BOND)=428.604 E(ANGL)=146.680 | | E(DIHE)=910.719 E(IMPR)=23.138 E(VDW )=1252.429 E(ELEC)=-17516.600 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=49.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.088 grad(E)=11.459 E(BOND)=429.330 E(ANGL)=146.826 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.620 E(ELEC)=-17516.546 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.436 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.729 grad(E)=11.436 E(BOND)=428.967 E(ANGL)=146.753 | | E(DIHE)=910.722 E(IMPR)=23.133 E(VDW )=1252.525 E(ELEC)=-17516.573 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=49.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.092 grad(E)=11.459 E(BOND)=429.328 E(ANGL)=146.826 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.620 E(ELEC)=-17516.547 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.436 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.449 grad(E)=11.442 E(BOND)=429.147 E(ANGL)=146.789 | | E(DIHE)=910.723 E(IMPR)=23.131 E(VDW )=1252.572 E(ELEC)=-17516.560 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=49.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.093 grad(E)=11.459 E(BOND)=429.327 E(ANGL)=146.825 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.620 E(ELEC)=-17516.547 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.436 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.309 grad(E)=11.445 E(BOND)=429.237 E(ANGL)=146.807 | | E(DIHE)=910.724 E(IMPR)=23.130 E(VDW )=1252.596 E(ELEC)=-17516.553 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.093 grad(E)=11.459 E(BOND)=429.327 E(ANGL)=146.825 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.620 E(ELEC)=-17516.547 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.436 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.163 grad(E)=11.458 E(BOND)=429.282 E(ANGL)=146.816 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.608 E(ELEC)=-17516.550 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.274 grad(E)=11.446 E(BOND)=429.260 E(ANGL)=146.812 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.602 E(ELEC)=-17516.552 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.163 grad(E)=11.458 E(BOND)=429.282 E(ANGL)=146.816 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.608 E(ELEC)=-17516.550 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.181 grad(E)=11.457 E(BOND)=429.271 E(ANGL)=146.814 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.605 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.190 grad(E)=11.457 E(BOND)=429.265 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.269 grad(E)=11.446 E(BOND)=429.262 E(ANGL)=146.812 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.190 grad(E)=11.457 E(BOND)=429.265 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.268 grad(E)=11.446 E(BOND)=429.263 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.268 grad(E)=11.446 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.446 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.446 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.446 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.446 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14712.498 grad(E)=11.189 E(BOND)=422.069 E(ANGL)=145.357 | | E(DIHE)=910.673 E(IMPR)=23.225 E(VDW )=1250.683 E(ELEC)=-17517.095 | | E(HARM)=0.001 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=49.315 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14702.676 grad(E)=11.415 E(BOND)=428.359 E(ANGL)=146.630 | | E(DIHE)=910.718 E(IMPR)=23.141 E(VDW )=1252.364 E(ELEC)=-17516.619 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=49.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.289 grad(E)=11.446 E(BOND)=429.250 E(ANGL)=146.810 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.599 E(ELEC)=-17516.552 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14701.267 grad(E)=11.447 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=23.129 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90276 -37.28456 6.74883 velocity [A/ps] : 0.00560 -0.00943 0.00654 ang. mom. [amu A/ps] : 39760.11367-148695.51805-136151.20973 kin. ener. [Kcal/mol] : 0.05759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90276 -37.28456 6.74883 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12971.164 E(kin)=1753.028 temperature=99.444 | | Etotal =-14724.192 grad(E)=11.457 E(BOND)=429.264 E(ANGL)=146.813 | | E(DIHE)=910.724 E(IMPR)=0.204 E(VDW )=1252.603 E(ELEC)=-17516.551 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12743.969 E(kin)=1769.251 temperature=100.364 | | Etotal =-14513.220 grad(E)=15.139 E(BOND)=816.010 E(ANGL)=528.171 | | E(DIHE)=886.947 E(IMPR)=68.004 E(VDW )=844.351 E(ELEC)=-18440.201 | | E(HARM)=757.558 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=20.967 | | 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)=-12687.147 E(kin)=1734.954 temperature=98.418 | | Etotal =-14422.101 grad(E)=14.494 E(BOND)=719.114 E(ANGL)=437.824 | | E(DIHE)=889.282 E(IMPR)=50.773 E(VDW )=823.669 E(ELEC)=-18028.153 | | E(HARM)=656.272 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=23.145 | | 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)=105.720 E(kin)=129.845 temperature=7.366 | | Etotal =124.425 grad(E)=1.292 E(BOND)=86.254 E(ANGL)=87.693 | | E(DIHE)=8.178 E(IMPR)=13.335 E(VDW )=137.679 E(ELEC)=247.283 | | E(HARM)=292.779 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13094.477 E(kin)=1813.942 temperature=102.899 | | Etotal =-14908.418 grad(E)=14.263 E(BOND)=748.633 E(ANGL)=554.210 | | E(DIHE)=879.369 E(IMPR)=101.395 E(VDW )=831.755 E(ELEC)=-18827.838 | | E(HARM)=773.700 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12935.681 E(kin)=1822.030 temperature=103.358 | | Etotal =-14757.711 grad(E)=14.040 E(BOND)=725.196 E(ANGL)=527.890 | | E(DIHE)=879.935 E(IMPR)=91.959 E(VDW )=849.670 E(ELEC)=-18659.254 | | E(HARM)=796.720 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=25.834 | | 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)=88.968 E(kin)=73.041 temperature=4.143 | | Etotal =105.424 grad(E)=0.907 E(BOND)=81.669 E(ANGL)=39.489 | | E(DIHE)=3.644 E(IMPR)=8.663 E(VDW )=7.432 E(ELEC)=103.555 | | E(HARM)=20.908 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12811.414 E(kin)=1778.492 temperature=100.888 | | Etotal =-14589.906 grad(E)=14.267 E(BOND)=722.155 E(ANGL)=482.857 | | E(DIHE)=884.609 E(IMPR)=71.366 E(VDW )=836.669 E(ELEC)=-18343.704 | | E(HARM)=726.496 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=24.489 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.077 E(kin)=113.986 temperature=6.466 | | Etotal =203.609 grad(E)=1.139 E(BOND)=84.048 E(ANGL)=81.564 | | E(DIHE)=7.869 E(IMPR)=23.463 E(VDW )=98.359 E(ELEC)=368.114 | | E(HARM)=219.111 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13189.226 E(kin)=1810.742 temperature=102.718 | | Etotal =-14999.968 grad(E)=13.251 E(BOND)=656.484 E(ANGL)=428.982 | | E(DIHE)=877.630 E(IMPR)=67.182 E(VDW )=801.560 E(ELEC)=-18584.586 | | E(HARM)=726.210 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13171.735 E(kin)=1778.153 temperature=100.869 | | Etotal =-14949.888 grad(E)=13.566 E(BOND)=694.489 E(ANGL)=491.633 | | E(DIHE)=876.571 E(IMPR)=85.491 E(VDW )=827.898 E(ELEC)=-18682.158 | | E(HARM)=727.374 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=23.925 | | 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)=28.731 E(kin)=60.470 temperature=3.430 | | Etotal =58.468 grad(E)=0.794 E(BOND)=73.741 E(ANGL)=37.688 | | E(DIHE)=2.773 E(IMPR)=9.676 E(VDW )=18.587 E(ELEC)=66.097 | | E(HARM)=22.651 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=1.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12931.521 E(kin)=1778.379 temperature=100.882 | | Etotal =-14709.900 grad(E)=14.033 E(BOND)=712.933 E(ANGL)=485.782 | | E(DIHE)=881.929 E(IMPR)=76.074 E(VDW )=833.745 E(ELEC)=-18456.522 | | E(HARM)=726.789 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.975 E(kin)=99.402 temperature=5.639 | | Etotal =239.946 grad(E)=1.088 E(BOND)=81.805 E(ANGL)=70.183 | | E(DIHE)=7.629 E(IMPR)=21.037 E(VDW )=81.129 E(ELEC)=342.419 | | E(HARM)=179.381 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=5.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13248.843 E(kin)=1735.487 temperature=98.449 | | Etotal =-14984.330 grad(E)=13.462 E(BOND)=633.935 E(ANGL)=448.298 | | E(DIHE)=883.853 E(IMPR)=57.668 E(VDW )=815.039 E(ELEC)=-18571.341 | | E(HARM)=721.693 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=21.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13224.690 E(kin)=1771.415 temperature=100.487 | | Etotal =-14996.106 grad(E)=13.479 E(BOND)=673.966 E(ANGL)=436.665 | | E(DIHE)=882.055 E(IMPR)=62.687 E(VDW )=817.181 E(ELEC)=-18619.002 | | E(HARM)=724.135 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=21.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.107 E(kin)=44.878 temperature=2.546 | | Etotal =43.149 grad(E)=0.560 E(BOND)=70.696 E(ANGL)=17.473 | | E(DIHE)=3.184 E(IMPR)=2.526 E(VDW )=17.306 E(ELEC)=55.923 | | E(HARM)=5.879 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.149 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13004.813 E(kin)=1776.638 temperature=100.783 | | Etotal =-14781.451 grad(E)=13.895 E(BOND)=703.191 E(ANGL)=473.503 | | E(DIHE)=881.961 E(IMPR)=72.727 E(VDW )=829.604 E(ELEC)=-18497.142 | | E(HARM)=726.125 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=23.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.731 E(kin)=89.012 temperature=5.049 | | Etotal =242.909 grad(E)=1.012 E(BOND)=80.952 E(ANGL)=64.984 | | E(DIHE)=6.796 E(IMPR)=19.160 E(VDW )=71.153 E(ELEC)=306.056 | | E(HARM)=155.381 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=5.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90257 -37.28006 6.74761 velocity [A/ps] : -0.03314 0.00015 0.00534 ang. mom. [amu A/ps] : 84206.69170 23998.00902 -55249.04923 kin. ener. [Kcal/mol] : 0.39806 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90257 -37.28006 6.74761 velocity [A/ps] : 0.01080 0.01596 -0.01465 ang. mom. [amu A/ps] :-144729.23875-189946.28953 -59776.97579 kin. ener. [Kcal/mol] : 0.20706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90257 -37.28006 6.74761 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12128.076 E(kin)=3577.947 temperature=202.965 | | Etotal =-15706.023 grad(E)=13.244 E(BOND)=633.935 E(ANGL)=448.298 | | E(DIHE)=883.853 E(IMPR)=57.668 E(VDW )=815.039 E(ELEC)=-18571.341 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=21.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9948.788 E(kin)=3283.337 temperature=186.253 | | Etotal =-13232.126 grad(E)=23.159 E(BOND)=1437.892 E(ANGL)=970.347 | | E(DIHE)=871.161 E(IMPR)=98.353 E(VDW )=701.283 E(ELEC)=-18578.347 | | E(HARM)=1227.390 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=30.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.433 E(kin)=3170.474 temperature=179.851 | | Etotal =-13965.907 grad(E)=20.659 E(BOND)=1171.893 E(ANGL)=823.589 | | E(DIHE)=873.515 E(IMPR)=82.907 E(VDW )=795.333 E(ELEC)=-18720.450 | | E(HARM)=970.639 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=28.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=702.488 E(kin)=229.545 temperature=13.021 | | Etotal =589.225 grad(E)=2.083 E(BOND)=145.750 E(ANGL)=127.798 | | E(DIHE)=4.149 E(IMPR)=11.448 E(VDW )=53.845 E(ELEC)=106.772 | | E(HARM)=448.471 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10108.738 E(kin)=3493.174 temperature=198.156 | | Etotal =-13601.912 grad(E)=23.090 E(BOND)=1293.638 E(ANGL)=993.830 | | E(DIHE)=865.248 E(IMPR)=101.867 E(VDW )=872.431 E(ELEC)=-18880.108 | | E(HARM)=1107.994 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=31.644 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.818 E(kin)=3559.357 temperature=201.911 | | Etotal =-13561.175 grad(E)=21.959 E(BOND)=1268.965 E(ANGL)=948.100 | | E(DIHE)=870.549 E(IMPR)=104.852 E(VDW )=753.158 E(ELEC)=-18677.754 | | E(HARM)=1131.323 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=30.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.339 E(kin)=142.864 temperature=8.104 | | Etotal =149.677 grad(E)=1.306 E(BOND)=113.370 E(ANGL)=86.224 | | E(DIHE)=5.087 E(IMPR)=5.387 E(VDW )=58.956 E(ELEC)=119.150 | | E(HARM)=20.214 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10398.626 E(kin)=3364.915 temperature=190.881 | | Etotal =-13763.541 grad(E)=21.309 E(BOND)=1220.429 E(ANGL)=885.844 | | E(DIHE)=872.032 E(IMPR)=93.879 E(VDW )=774.246 E(ELEC)=-18699.102 | | E(HARM)=1050.981 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=29.629 | | 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 100 steps ----------------------- | E(kin)+E(total)=636.928 E(kin)=272.687 temperature=15.469 | | Etotal =475.128 grad(E)=1.856 E(BOND)=139.297 E(ANGL)=125.536 | | E(DIHE)=4.873 E(IMPR)=14.157 E(VDW )=60.268 E(ELEC)=115.127 | | E(HARM)=327.448 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=3.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10103.823 E(kin)=3575.828 temperature=202.845 | | Etotal =-13679.651 grad(E)=20.972 E(BOND)=1185.881 E(ANGL)=843.617 | | E(DIHE)=877.891 E(IMPR)=80.550 E(VDW )=739.051 E(ELEC)=-18537.475 | | E(HARM)=1091.443 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=32.835 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10145.202 E(kin)=3525.306 temperature=199.979 | | Etotal =-13670.508 grad(E)=21.687 E(BOND)=1249.824 E(ANGL)=901.388 | | E(DIHE)=866.174 E(IMPR)=89.624 E(VDW )=810.694 E(ELEC)=-18695.585 | | E(HARM)=1066.117 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=34.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.746 E(kin)=126.358 temperature=7.168 | | Etotal =125.982 grad(E)=1.178 E(BOND)=111.948 E(ANGL)=68.741 | | E(DIHE)=4.604 E(IMPR)=5.736 E(VDW )=46.840 E(ELEC)=92.059 | | E(HARM)=26.319 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=2.250 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10314.151 E(kin)=3418.379 temperature=193.913 | | Etotal =-13732.530 grad(E)=21.435 E(BOND)=1230.227 E(ANGL)=891.026 | | E(DIHE)=870.079 E(IMPR)=92.461 E(VDW )=786.395 E(ELEC)=-18697.930 | | E(HARM)=1056.026 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=31.195 | | 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 150 steps ----------------------- | E(kin)+E(total)=533.930 E(kin)=246.193 temperature=13.966 | | Etotal =397.129 grad(E)=1.670 E(BOND)=131.550 E(ANGL)=110.159 | | E(DIHE)=5.524 E(IMPR)=12.191 E(VDW )=58.720 E(ELEC)=107.999 | | E(HARM)=267.887 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10129.563 E(kin)=3466.317 temperature=196.633 | | Etotal =-13595.880 grad(E)=21.771 E(BOND)=1216.113 E(ANGL)=824.432 | | E(DIHE)=895.549 E(IMPR)=78.123 E(VDW )=853.590 E(ELEC)=-18502.550 | | E(HARM)=996.396 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=33.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10111.309 E(kin)=3530.397 temperature=200.268 | | Etotal =-13641.706 grad(E)=21.733 E(BOND)=1237.851 E(ANGL)=890.430 | | E(DIHE)=880.818 E(IMPR)=80.402 E(VDW )=762.829 E(ELEC)=-18612.879 | | E(HARM)=1083.714 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=27.012 | | 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)=15.382 E(kin)=86.046 temperature=4.881 | | Etotal =83.904 grad(E)=0.819 E(BOND)=96.730 E(ANGL)=51.843 | | E(DIHE)=3.912 E(IMPR)=2.871 E(VDW )=40.263 E(ELEC)=83.293 | | E(HARM)=47.274 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=3.936 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10263.440 E(kin)=3446.384 temperature=195.502 | | Etotal =-13709.824 grad(E)=21.510 E(BOND)=1232.133 E(ANGL)=890.877 | | E(DIHE)=872.764 E(IMPR)=89.446 E(VDW )=780.503 E(ELEC)=-18676.667 | | E(HARM)=1062.948 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=30.149 | | 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 200 steps ----------------------- | E(kin)+E(total)=470.728 E(kin)=222.849 temperature=12.642 | | Etotal =348.698 grad(E)=1.509 E(BOND)=123.810 E(ANGL)=98.859 | | E(DIHE)=6.953 E(IMPR)=11.865 E(VDW )=55.637 E(ELEC)=108.805 | | E(HARM)=233.506 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=4.447 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90514 -37.27791 6.74979 velocity [A/ps] : 0.00481 0.03102 -0.00652 ang. mom. [amu A/ps] : -35085.90643 -10561.91952 80733.79102 kin. ener. [Kcal/mol] : 0.36326 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90514 -37.27791 6.74979 velocity [A/ps] : -0.01168 0.03638 -0.00156 ang. mom. [amu A/ps] :-257506.70681 -14529.92067 44705.41197 kin. ener. [Kcal/mol] : 0.51674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90514 -37.27791 6.74979 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9332.208 E(kin)=5260.068 temperature=298.387 | | Etotal =-14592.276 grad(E)=21.343 E(BOND)=1216.113 E(ANGL)=824.432 | | E(DIHE)=895.549 E(IMPR)=78.123 E(VDW )=853.590 E(ELEC)=-18502.550 | | E(HARM)=0.000 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=33.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6547.895 E(kin)=5143.867 temperature=291.795 | | Etotal =-11691.762 grad(E)=28.944 E(BOND)=1985.738 E(ANGL)=1383.795 | | E(DIHE)=881.473 E(IMPR)=109.902 E(VDW )=664.360 E(ELEC)=-18397.881 | | E(HARM)=1625.896 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=38.622 | | 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)=-7677.052 E(kin)=4834.768 temperature=274.261 | | Etotal =-12511.820 grad(E)=26.973 E(BOND)=1753.512 E(ANGL)=1221.107 | | E(DIHE)=883.998 E(IMPR)=96.260 E(VDW )=801.461 E(ELEC)=-18597.419 | | E(HARM)=1287.116 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=31.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=909.597 E(kin)=241.704 temperature=13.711 | | Etotal =776.050 grad(E)=1.672 E(BOND)=153.455 E(ANGL)=138.014 | | E(DIHE)=4.051 E(IMPR)=6.420 E(VDW )=71.285 E(ELEC)=134.965 | | E(HARM)=588.012 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6607.924 E(kin)=5239.724 temperature=297.232 | | Etotal =-11847.648 grad(E)=29.306 E(BOND)=1984.797 E(ANGL)=1462.858 | | E(DIHE)=856.562 E(IMPR)=113.605 E(VDW )=897.804 E(ELEC)=-18683.151 | | E(HARM)=1465.068 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=35.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6589.448 E(kin)=5301.624 temperature=300.744 | | Etotal =-11891.072 grad(E)=28.456 E(BOND)=1909.740 E(ANGL)=1385.924 | | E(DIHE)=868.137 E(IMPR)=117.174 E(VDW )=768.298 E(ELEC)=-18470.574 | | E(HARM)=1481.152 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=37.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.147 E(kin)=100.161 temperature=5.682 | | Etotal =98.102 grad(E)=0.702 E(BOND)=102.459 E(ANGL)=67.385 | | E(DIHE)=5.923 E(IMPR)=3.471 E(VDW )=82.703 E(ELEC)=115.368 | | E(HARM)=28.833 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=3.485 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7133.250 E(kin)=5068.196 temperature=287.502 | | Etotal =-12201.446 grad(E)=27.714 E(BOND)=1831.626 E(ANGL)=1303.516 | | E(DIHE)=876.068 E(IMPR)=106.717 E(VDW )=784.879 E(ELEC)=-18533.996 | | E(HARM)=1384.134 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=34.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=842.549 E(kin)=297.851 temperature=16.896 | | Etotal =634.248 grad(E)=1.481 E(BOND)=152.069 E(ANGL)=136.328 | | E(DIHE)=9.415 E(IMPR)=11.661 E(VDW )=78.966 E(ELEC)=140.660 | | E(HARM)=427.442 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6695.049 E(kin)=5290.430 temperature=300.109 | | Etotal =-11985.478 grad(E)=28.310 E(BOND)=1827.561 E(ANGL)=1297.142 | | E(DIHE)=872.096 E(IMPR)=107.017 E(VDW )=774.485 E(ELEC)=-18384.061 | | E(HARM)=1471.712 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=35.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6672.307 E(kin)=5303.207 temperature=300.834 | | Etotal =-11975.514 grad(E)=28.288 E(BOND)=1886.379 E(ANGL)=1346.020 | | E(DIHE)=862.353 E(IMPR)=109.044 E(VDW )=830.664 E(ELEC)=-18495.148 | | E(HARM)=1436.339 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=37.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.836 E(kin)=80.286 temperature=4.554 | | Etotal =79.118 grad(E)=0.592 E(BOND)=89.413 E(ANGL)=56.110 | | E(DIHE)=7.035 E(IMPR)=3.773 E(VDW )=51.593 E(ELEC)=87.453 | | E(HARM)=18.931 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6979.602 E(kin)=5146.533 temperature=291.946 | | Etotal =-12126.136 grad(E)=27.906 E(BOND)=1849.877 E(ANGL)=1317.684 | | E(DIHE)=871.496 E(IMPR)=107.493 E(VDW )=800.141 E(ELEC)=-18521.047 | | E(HARM)=1401.535 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=35.336 | | 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 150 steps ----------------------- | E(kin)+E(total)=721.645 E(kin)=271.229 temperature=15.386 | | Etotal =530.670 grad(E)=1.285 E(BOND)=136.922 E(ANGL)=117.649 | | E(DIHE)=10.835 E(IMPR)=9.829 E(VDW )=74.231 E(ELEC)=126.786 | | E(HARM)=350.043 E(CDIH)=3.282 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 564412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6763.290 E(kin)=5370.281 temperature=304.639 | | Etotal =-12133.571 grad(E)=27.556 E(BOND)=1775.586 E(ANGL)=1262.178 | | E(DIHE)=885.880 E(IMPR)=95.405 E(VDW )=833.763 E(ELEC)=-18384.769 | | E(HARM)=1351.857 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=38.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6703.278 E(kin)=5301.460 temperature=300.735 | | Etotal =-12004.737 grad(E)=28.219 E(BOND)=1874.874 E(ANGL)=1311.346 | | E(DIHE)=881.788 E(IMPR)=102.383 E(VDW )=776.326 E(ELEC)=-18482.876 | | E(HARM)=1485.933 E(CDIH)=11.842 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.147 E(kin)=65.520 temperature=3.717 | | Etotal =70.900 grad(E)=0.498 E(BOND)=91.531 E(ANGL)=44.089 | | E(DIHE)=4.346 E(IMPR)=2.925 E(VDW )=22.427 E(ELEC)=74.683 | | E(HARM)=59.248 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=1.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6910.521 E(kin)=5185.265 temperature=294.143 | | Etotal =-12095.786 grad(E)=27.984 E(BOND)=1856.126 E(ANGL)=1316.099 | | E(DIHE)=874.069 E(IMPR)=106.215 E(VDW )=794.187 E(ELEC)=-18511.504 | | E(HARM)=1422.635 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=34.914 | | 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 200 steps ----------------------- | E(kin)+E(total)=636.378 E(kin)=246.470 temperature=13.981 | | Etotal =463.926 grad(E)=1.149 E(BOND)=127.563 E(ANGL)=104.280 | | E(DIHE)=10.612 E(IMPR)=8.916 E(VDW )=66.066 E(ELEC)=117.148 | | E(HARM)=306.774 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=4.513 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90479 -37.27750 6.74815 velocity [A/ps] : 0.01516 -0.05198 -0.02038 ang. mom. [amu A/ps] : -59508.97523-244725.47675-278363.70089 kin. ener. [Kcal/mol] : 1.18277 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90479 -37.27750 6.74815 velocity [A/ps] : 0.03002 -0.02003 -0.00241 ang. mom. [amu A/ps] : 86390.15076 180453.25399-599149.25978 kin. ener. [Kcal/mol] : 0.46232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90479 -37.27750 6.74815 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6342.383 E(kin)=7143.044 temperature=405.202 | | Etotal =-13485.427 grad(E)=27.114 E(BOND)=1775.586 E(ANGL)=1262.178 | | E(DIHE)=885.880 E(IMPR)=95.405 E(VDW )=833.763 E(ELEC)=-18384.769 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=38.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3086.059 E(kin)=6868.674 temperature=389.637 | | Etotal =-9954.733 grad(E)=34.193 E(BOND)=2648.838 E(ANGL)=1834.441 | | E(DIHE)=868.600 E(IMPR)=130.353 E(VDW )=641.551 E(ELEC)=-18101.933 | | E(HARM)=1974.375 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=35.173 | | 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)=-4468.699 E(kin)=6517.276 temperature=369.704 | | Etotal =-10985.975 grad(E)=32.265 E(BOND)=2352.106 E(ANGL)=1638.299 | | E(DIHE)=880.140 E(IMPR)=110.655 E(VDW )=803.835 E(ELEC)=-18367.248 | | E(HARM)=1546.446 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=36.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1111.647 E(kin)=292.850 temperature=16.612 | | Etotal =993.192 grad(E)=1.715 E(BOND)=176.065 E(ANGL)=157.020 | | E(DIHE)=4.339 E(IMPR)=8.260 E(VDW )=108.385 E(ELEC)=178.360 | | E(HARM)=694.250 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3141.940 E(kin)=7001.831 temperature=397.191 | | Etotal =-10143.771 grad(E)=34.841 E(BOND)=2593.771 E(ANGL)=1951.099 | | E(DIHE)=870.264 E(IMPR)=125.326 E(VDW )=848.366 E(ELEC)=-18441.756 | | E(HARM)=1861.352 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=38.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.600 E(kin)=7065.445 temperature=400.800 | | Etotal =-10167.045 grad(E)=33.954 E(BOND)=2568.396 E(ANGL)=1823.232 | | E(DIHE)=867.608 E(IMPR)=130.136 E(VDW )=764.287 E(ELEC)=-18202.302 | | E(HARM)=1823.672 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=43.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.377 E(kin)=127.675 temperature=7.243 | | Etotal =130.702 grad(E)=0.890 E(BOND)=114.317 E(ANGL)=90.068 | | E(DIHE)=2.253 E(IMPR)=2.833 E(VDW )=59.982 E(ELEC)=101.738 | | E(HARM)=45.234 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3785.150 E(kin)=6791.360 temperature=385.252 | | Etotal =-10576.510 grad(E)=33.110 E(BOND)=2460.251 E(ANGL)=1730.766 | | E(DIHE)=873.874 E(IMPR)=120.396 E(VDW )=784.061 E(ELEC)=-18284.775 | | E(HARM)=1685.059 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=39.911 | | 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)=1042.026 E(kin)=355.181 temperature=20.148 | | Etotal =818.180 grad(E)=1.607 E(BOND)=183.654 E(ANGL)=157.905 | | E(DIHE)=7.156 E(IMPR)=11.533 E(VDW )=89.797 E(ELEC)=166.983 | | E(HARM)=511.105 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3228.363 E(kin)=6990.092 temperature=396.525 | | Etotal =-10218.456 grad(E)=34.082 E(BOND)=2530.891 E(ANGL)=1792.625 | | E(DIHE)=881.401 E(IMPR)=113.132 E(VDW )=826.112 E(ELEC)=-18186.769 | | E(HARM)=1772.420 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=38.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3209.129 E(kin)=7064.476 temperature=400.745 | | Etotal =-10273.604 grad(E)=33.716 E(BOND)=2535.343 E(ANGL)=1790.036 | | E(DIHE)=874.317 E(IMPR)=122.818 E(VDW )=843.121 E(ELEC)=-18280.280 | | E(HARM)=1785.038 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=41.679 | | 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)=25.005 E(kin)=114.677 temperature=6.505 | | Etotal =113.168 grad(E)=0.840 E(BOND)=84.928 E(ANGL)=78.519 | | E(DIHE)=3.150 E(IMPR)=4.043 E(VDW )=16.224 E(ELEC)=73.436 | | E(HARM)=44.752 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=6.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3593.143 E(kin)=6882.399 temperature=390.416 | | Etotal =-10475.541 grad(E)=33.312 E(BOND)=2485.282 E(ANGL)=1750.523 | | E(DIHE)=874.022 E(IMPR)=121.203 E(VDW )=803.748 E(ELEC)=-18283.277 | | E(HARM)=1718.385 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=40.500 | | 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 150 steps ----------------------- | E(kin)+E(total)=893.208 E(kin)=324.132 temperature=18.387 | | Etotal =686.249 grad(E)=1.427 E(BOND)=161.689 E(ANGL)=139.493 | | E(DIHE)=6.123 E(IMPR)=9.768 E(VDW )=78.985 E(ELEC)=142.797 | | E(HARM)=420.762 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3343.487 E(kin)=7168.645 temperature=406.654 | | Etotal =-10512.132 grad(E)=32.710 E(BOND)=2452.316 E(ANGL)=1652.647 | | E(DIHE)=894.092 E(IMPR)=107.015 E(VDW )=870.344 E(ELEC)=-18195.351 | | E(HARM)=1644.451 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=40.609 | | 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)=-3236.933 E(kin)=7073.365 temperature=401.249 | | Etotal =-10310.298 grad(E)=33.598 E(BOND)=2509.286 E(ANGL)=1760.053 | | E(DIHE)=888.167 E(IMPR)=109.005 E(VDW )=793.702 E(ELEC)=-18215.282 | | E(HARM)=1789.015 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=39.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.040 E(kin)=72.615 temperature=4.119 | | Etotal =93.938 grad(E)=0.473 E(BOND)=99.848 E(ANGL)=64.419 | | E(DIHE)=3.320 E(IMPR)=5.137 E(VDW )=28.879 E(ELEC)=67.117 | | E(HARM)=74.870 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3504.090 E(kin)=6930.140 temperature=393.124 | | Etotal =-10434.231 grad(E)=33.383 E(BOND)=2491.283 E(ANGL)=1752.905 | | E(DIHE)=877.558 E(IMPR)=118.153 E(VDW )=801.236 E(ELEC)=-18266.278 | | E(HARM)=1736.043 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=40.350 | | 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 200 steps ----------------------- | E(kin)+E(total)=789.076 E(kin)=294.877 temperature=16.727 | | Etotal =600.441 grad(E)=1.265 E(BOND)=149.023 E(ANGL)=125.093 | | E(DIHE)=8.270 E(IMPR)=10.299 E(VDW )=70.045 E(ELEC)=131.477 | | E(HARM)=367.583 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90746 -37.27629 6.74962 velocity [A/ps] : -0.02329 0.03353 0.05370 ang. mom. [amu A/ps] : 23772.00495 115058.03634 -79541.96785 kin. ener. [Kcal/mol] : 1.60808 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90746 -37.27629 6.74962 velocity [A/ps] : -0.05584 -0.01070 0.01187 ang. mom. [amu A/ps] : 666312.70060 318600.11893 144841.36317 kin. ener. [Kcal/mol] : 1.19195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90746 -37.27629 6.74962 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3332.186 E(kin)=8824.398 temperature=500.579 | | Etotal =-12156.584 grad(E)=32.245 E(BOND)=2452.316 E(ANGL)=1652.647 | | E(DIHE)=894.092 E(IMPR)=107.015 E(VDW )=870.344 E(ELEC)=-18195.351 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=40.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=538.849 E(kin)=8496.426 temperature=481.975 | | Etotal =-7957.577 grad(E)=38.809 E(BOND)=3318.173 E(ANGL)=2216.201 | | E(DIHE)=877.305 E(IMPR)=141.823 E(VDW )=674.916 E(ELEC)=-17806.271 | | E(HARM)=2544.610 E(CDIH)=18.837 E(NCS )=0.000 E(NOE )=56.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1231.041 E(kin)=8173.852 temperature=463.676 | | Etotal =-9404.893 grad(E)=36.339 E(BOND)=2902.707 E(ANGL)=2019.124 | | E(DIHE)=885.992 E(IMPR)=122.887 E(VDW )=788.639 E(ELEC)=-18035.184 | | E(HARM)=1847.534 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=45.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1295.013 E(kin)=267.889 temperature=15.196 | | Etotal =1207.065 grad(E)=1.577 E(BOND)=208.430 E(ANGL)=156.042 | | E(DIHE)=6.538 E(IMPR)=9.004 E(VDW )=77.791 E(ELEC)=152.145 | | E(HARM)=853.660 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=445.985 E(kin)=8713.537 temperature=494.291 | | Etotal =-8267.552 grad(E)=38.976 E(BOND)=3258.435 E(ANGL)=2377.264 | | E(DIHE)=870.831 E(IMPR)=146.144 E(VDW )=860.823 E(ELEC)=-17994.838 | | E(HARM)=2169.545 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=514.164 E(kin)=8837.590 temperature=501.328 | | Etotal =-8323.426 grad(E)=38.225 E(BOND)=3175.477 E(ANGL)=2230.240 | | E(DIHE)=872.045 E(IMPR)=148.109 E(VDW )=735.450 E(ELEC)=-17764.498 | | E(HARM)=2210.625 E(CDIH)=20.893 E(NCS )=0.000 E(NOE )=48.234 | | 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)=62.218 E(kin)=103.909 temperature=5.894 | | Etotal =116.410 grad(E)=0.578 E(BOND)=102.397 E(ANGL)=81.558 | | E(DIHE)=4.090 E(IMPR)=5.529 E(VDW )=92.896 E(ELEC)=101.929 | | E(HARM)=106.486 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=10.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-358.439 E(kin)=8505.721 temperature=482.502 | | Etotal =-8864.160 grad(E)=37.282 E(BOND)=3039.092 E(ANGL)=2124.682 | | E(DIHE)=879.018 E(IMPR)=135.498 E(VDW )=762.044 E(ELEC)=-17899.841 | | E(HARM)=2029.079 E(CDIH)=19.347 E(NCS )=0.000 E(NOE )=46.920 | | 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 100 steps ----------------------- | E(kin)+E(total)=1265.662 E(kin)=389.125 temperature=22.074 | | Etotal =1013.741 grad(E)=1.517 E(BOND)=213.459 E(ANGL)=163.227 | | E(DIHE)=8.853 E(IMPR)=14.658 E(VDW )=89.710 E(ELEC)=187.314 | | E(HARM)=634.820 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=446.110 E(kin)=8803.769 temperature=499.409 | | Etotal =-8357.660 grad(E)=38.150 E(BOND)=3103.035 E(ANGL)=2241.057 | | E(DIHE)=877.649 E(IMPR)=134.530 E(VDW )=797.038 E(ELEC)=-17699.240 | | E(HARM)=2132.915 E(CDIH)=19.894 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=403.365 E(kin)=8813.720 temperature=499.974 | | Etotal =-8410.355 grad(E)=38.124 E(BOND)=3155.424 E(ANGL)=2204.957 | | E(DIHE)=868.714 E(IMPR)=137.443 E(VDW )=801.723 E(ELEC)=-17815.324 | | E(HARM)=2171.657 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=48.082 | | 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)=31.117 E(kin)=76.935 temperature=4.364 | | Etotal =81.781 grad(E)=0.505 E(BOND)=83.872 E(ANGL)=73.768 | | E(DIHE)=3.838 E(IMPR)=7.543 E(VDW )=42.037 E(ELEC)=75.071 | | E(HARM)=22.049 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=8.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-104.504 E(kin)=8608.388 temperature=488.326 | | Etotal =-8712.892 grad(E)=37.562 E(BOND)=3077.869 E(ANGL)=2151.440 | | E(DIHE)=875.584 E(IMPR)=136.147 E(VDW )=775.271 E(ELEC)=-17871.669 | | E(HARM)=2076.605 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=47.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1094.176 E(kin)=352.135 temperature=19.975 | | Etotal =856.217 grad(E)=1.333 E(BOND)=189.021 E(ANGL)=144.941 | | E(DIHE)=8.986 E(IMPR)=12.769 E(VDW )=79.399 E(ELEC)=163.881 | | E(HARM)=522.823 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=8.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=381.832 E(kin)=9021.395 temperature=511.754 | | Etotal =-8639.563 grad(E)=37.148 E(BOND)=2997.000 E(ANGL)=2134.135 | | E(DIHE)=899.133 E(IMPR)=137.339 E(VDW )=782.890 E(ELEC)=-17706.470 | | E(HARM)=2063.019 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=36.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=396.216 E(kin)=8828.999 temperature=500.840 | | Etotal =-8432.782 grad(E)=38.101 E(BOND)=3143.917 E(ANGL)=2193.526 | | E(DIHE)=888.310 E(IMPR)=130.869 E(VDW )=756.192 E(ELEC)=-17712.316 | | E(HARM)=2108.266 E(CDIH)=16.699 E(NCS )=0.000 E(NOE )=41.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.930 E(kin)=84.375 temperature=4.786 | | Etotal =85.539 grad(E)=0.541 E(BOND)=90.550 E(ANGL)=59.542 | | E(DIHE)=6.331 E(IMPR)=2.689 E(VDW )=21.621 E(ELEC)=62.300 | | E(HARM)=30.555 E(CDIH)=3.953 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 200 steps ----------------------------- | E(kin)+E(total)=20.676 E(kin)=8663.540 temperature=491.454 | | Etotal =-8642.864 grad(E)=37.697 E(BOND)=3094.381 E(ANGL)=2161.962 | | E(DIHE)=878.765 E(IMPR)=134.827 E(VDW )=770.501 E(ELEC)=-17831.831 | | E(HARM)=2084.520 E(CDIH)=18.090 E(NCS )=0.000 E(NOE )=45.920 | | 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 200 steps ----------------------- | E(kin)+E(total)=972.174 E(kin)=322.342 temperature=18.285 | | Etotal =752.577 grad(E)=1.208 E(BOND)=172.233 E(ANGL)=130.286 | | E(DIHE)=10.048 E(IMPR)=11.372 E(VDW )=70.095 E(ELEC)=160.855 | | E(HARM)=453.243 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=8.274 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00830 -0.03110 0.02114 ang. mom. [amu A/ps] :-171986.08825 251604.28458 -81114.36661 kin. ener. [Kcal/mol] : 0.52400 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.01121 0.01538 -0.01743 ang. mom. [amu A/ps] : -34781.24155 -74289.48107 -28261.09308 kin. ener. [Kcal/mol] : 0.23535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/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 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 565160 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)=-123.993 E(kin)=8780.323 temperature=498.079 | | Etotal =-8904.316 grad(E)=36.704 E(BOND)=2997.000 E(ANGL)=2134.135 | | E(DIHE)=2697.399 E(IMPR)=137.339 E(VDW )=782.890 E(ELEC)=-17706.470 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=36.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-256.115 E(kin)=8914.211 temperature=505.674 | | Etotal =-9170.326 grad(E)=36.536 E(BOND)=2857.226 E(ANGL)=2423.705 | | E(DIHE)=2225.403 E(IMPR)=163.462 E(VDW )=701.435 E(ELEC)=-17657.899 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=100.165 | | 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)=-66.291 E(kin)=8833.773 temperature=501.111 | | Etotal =-8900.063 grad(E)=36.567 E(BOND)=2980.841 E(ANGL)=2330.134 | | E(DIHE)=2444.090 E(IMPR)=157.288 E(VDW )=870.171 E(ELEC)=-17756.431 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=55.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.836 E(kin)=106.369 temperature=6.034 | | Etotal =145.639 grad(E)=0.264 E(BOND)=90.443 E(ANGL)=86.302 | | E(DIHE)=128.595 E(IMPR)=11.040 E(VDW )=97.160 E(ELEC)=70.909 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=17.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-896.826 E(kin)=8794.989 temperature=498.911 | | Etotal =-9691.815 grad(E)=36.189 E(BOND)=2789.927 E(ANGL)=2540.309 | | E(DIHE)=2066.206 E(IMPR)=188.000 E(VDW )=588.946 E(ELEC)=-17977.518 | | E(HARM)=0.000 E(CDIH)=26.299 E(NCS )=0.000 E(NOE )=86.015 | | 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)=-734.613 E(kin)=8890.681 temperature=504.339 | | Etotal =-9625.293 grad(E)=35.893 E(BOND)=2876.287 E(ANGL)=2428.717 | | E(DIHE)=2125.476 E(IMPR)=181.986 E(VDW )=582.287 E(ELEC)=-17916.236 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=75.974 | | 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)=198.928 E(kin)=93.085 temperature=5.280 | | Etotal =150.548 grad(E)=0.318 E(BOND)=82.795 E(ANGL)=48.559 | | E(DIHE)=41.484 E(IMPR)=7.514 E(VDW )=44.387 E(ELEC)=72.322 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=11.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-400.452 E(kin)=8862.227 temperature=502.725 | | Etotal =-9262.678 grad(E)=36.230 E(BOND)=2928.564 E(ANGL)=2379.425 | | E(DIHE)=2284.783 E(IMPR)=169.637 E(VDW )=726.229 E(ELEC)=-17836.334 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=65.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=367.605 E(kin)=103.920 temperature=5.895 | | Etotal =391.698 grad(E)=0.446 E(BOND)=101.244 E(ANGL)=85.631 | | E(DIHE)=185.762 E(IMPR)=15.546 E(VDW )=162.556 E(ELEC)=107.302 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1244.583 E(kin)=8954.332 temperature=507.950 | | Etotal =-10198.914 grad(E)=35.306 E(BOND)=2646.235 E(ANGL)=2443.315 | | E(DIHE)=1957.511 E(IMPR)=184.276 E(VDW )=644.755 E(ELEC)=-18193.246 | | E(HARM)=0.000 E(CDIH)=29.851 E(NCS )=0.000 E(NOE )=88.389 | | 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)=-1079.736 E(kin)=8860.081 temperature=502.604 | | Etotal =-9939.817 grad(E)=35.467 E(BOND)=2823.265 E(ANGL)=2469.642 | | E(DIHE)=2015.802 E(IMPR)=187.371 E(VDW )=622.489 E(ELEC)=-18165.028 | | E(HARM)=0.000 E(CDIH)=24.323 E(NCS )=0.000 E(NOE )=82.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.968 E(kin)=73.303 temperature=4.158 | | Etotal =123.103 grad(E)=0.379 E(BOND)=70.084 E(ANGL)=43.172 | | E(DIHE)=32.634 E(IMPR)=8.386 E(VDW )=36.322 E(ELEC)=60.573 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=4.725 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-626.880 E(kin)=8861.511 temperature=502.685 | | Etotal =-9488.391 grad(E)=35.976 E(BOND)=2893.464 E(ANGL)=2409.497 | | E(DIHE)=2195.123 E(IMPR)=175.548 E(VDW )=691.649 E(ELEC)=-17945.898 | | E(HARM)=0.000 E(CDIH)=21.122 E(NCS )=0.000 E(NOE )=71.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=442.673 E(kin)=94.824 temperature=5.379 | | Etotal =457.416 grad(E)=0.557 E(BOND)=104.569 E(ANGL)=85.547 | | E(DIHE)=198.590 E(IMPR)=15.951 E(VDW )=142.995 E(ELEC)=181.405 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=16.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1610.514 E(kin)=8794.091 temperature=498.860 | | Etotal =-10404.605 grad(E)=35.304 E(BOND)=2723.139 E(ANGL)=2421.228 | | E(DIHE)=1942.446 E(IMPR)=195.221 E(VDW )=724.148 E(ELEC)=-18521.954 | | E(HARM)=0.000 E(CDIH)=28.319 E(NCS )=0.000 E(NOE )=82.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.322 E(kin)=8856.550 temperature=502.403 | | Etotal =-10270.872 grad(E)=35.182 E(BOND)=2783.386 E(ANGL)=2424.951 | | E(DIHE)=1950.686 E(IMPR)=188.488 E(VDW )=668.804 E(ELEC)=-18383.113 | | E(HARM)=0.000 E(CDIH)=20.810 E(NCS )=0.000 E(NOE )=75.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.456 E(kin)=66.578 temperature=3.777 | | Etotal =134.460 grad(E)=0.379 E(BOND)=73.436 E(ANGL)=44.816 | | E(DIHE)=9.449 E(IMPR)=4.589 E(VDW )=28.254 E(ELEC)=86.561 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=8.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-823.740 E(kin)=8860.271 temperature=502.614 | | Etotal =-9684.012 grad(E)=35.777 E(BOND)=2865.945 E(ANGL)=2413.361 | | E(DIHE)=2134.014 E(IMPR)=178.783 E(VDW )=685.938 E(ELEC)=-18055.202 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=72.107 | | 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)=515.919 E(kin)=88.637 temperature=5.028 | | Etotal =525.589 grad(E)=0.622 E(BOND)=108.726 E(ANGL)=77.689 | | E(DIHE)=201.999 E(IMPR)=15.083 E(VDW )=125.032 E(ELEC)=249.792 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=15.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1729.320 E(kin)=8884.226 temperature=503.973 | | Etotal =-10613.545 grad(E)=34.327 E(BOND)=2697.644 E(ANGL)=2377.296 | | E(DIHE)=1981.134 E(IMPR)=199.859 E(VDW )=765.248 E(ELEC)=-18737.066 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=81.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1706.522 E(kin)=8828.377 temperature=500.805 | | Etotal =-10534.898 grad(E)=34.853 E(BOND)=2746.906 E(ANGL)=2398.914 | | E(DIHE)=1952.152 E(IMPR)=202.016 E(VDW )=713.721 E(ELEC)=-18644.916 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=74.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.288 E(kin)=70.142 temperature=3.979 | | Etotal =79.321 grad(E)=0.441 E(BOND)=65.662 E(ANGL)=41.442 | | E(DIHE)=12.598 E(IMPR)=8.586 E(VDW )=25.319 E(ELEC)=42.572 | | E(HARM)=0.000 E(CDIH)=4.002 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1000.297 E(kin)=8853.892 temperature=502.252 | | Etotal =-9854.189 grad(E)=35.593 E(BOND)=2842.137 E(ANGL)=2410.471 | | E(DIHE)=2097.641 E(IMPR)=183.430 E(VDW )=691.494 E(ELEC)=-18173.145 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=72.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=581.474 E(kin)=86.209 temperature=4.890 | | Etotal =581.459 grad(E)=0.696 E(BOND)=112.190 E(ANGL)=72.148 | | E(DIHE)=194.850 E(IMPR)=16.826 E(VDW )=112.952 E(ELEC)=325.455 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=14.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1863.506 E(kin)=8849.662 temperature=502.012 | | Etotal =-10713.168 grad(E)=34.164 E(BOND)=2755.741 E(ANGL)=2419.166 | | E(DIHE)=1956.519 E(IMPR)=195.747 E(VDW )=683.336 E(ELEC)=-18815.209 | | E(HARM)=0.000 E(CDIH)=16.513 E(NCS )=0.000 E(NOE )=75.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.660 E(kin)=8829.523 temperature=500.870 | | Etotal =-10602.183 grad(E)=34.859 E(BOND)=2745.602 E(ANGL)=2468.330 | | E(DIHE)=1942.570 E(IMPR)=200.807 E(VDW )=716.246 E(ELEC)=-18777.071 | | E(HARM)=0.000 E(CDIH)=23.190 E(NCS )=0.000 E(NOE )=78.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.753 E(kin)=67.702 temperature=3.841 | | Etotal =91.127 grad(E)=0.494 E(BOND)=57.886 E(ANGL)=47.895 | | E(DIHE)=13.093 E(IMPR)=5.670 E(VDW )=51.015 E(ELEC)=40.326 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1129.024 E(kin)=8849.831 temperature=502.022 | | Etotal =-9978.855 grad(E)=35.470 E(BOND)=2826.048 E(ANGL)=2420.115 | | E(DIHE)=2071.796 E(IMPR)=186.326 E(VDW )=695.619 E(ELEC)=-18273.799 | | E(HARM)=0.000 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=73.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=604.246 E(kin)=83.903 temperature=4.760 | | Etotal =600.697 grad(E)=0.721 E(BOND)=111.092 E(ANGL)=72.008 | | E(DIHE)=187.102 E(IMPR)=16.829 E(VDW )=105.597 E(ELEC)=373.089 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=13.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1961.430 E(kin)=8799.687 temperature=499.178 | | Etotal =-10761.116 grad(E)=34.741 E(BOND)=2788.098 E(ANGL)=2343.775 | | E(DIHE)=1925.868 E(IMPR)=187.194 E(VDW )=539.997 E(ELEC)=-18646.880 | | E(HARM)=0.000 E(CDIH)=21.084 E(NCS )=0.000 E(NOE )=79.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.349 E(kin)=8827.357 temperature=500.747 | | Etotal =-10785.707 grad(E)=34.692 E(BOND)=2726.193 E(ANGL)=2385.494 | | E(DIHE)=1941.303 E(IMPR)=199.679 E(VDW )=585.284 E(ELEC)=-18725.408 | | E(HARM)=0.000 E(CDIH)=23.711 E(NCS )=0.000 E(NOE )=78.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.019 E(kin)=58.995 temperature=3.347 | | Etotal =67.648 grad(E)=0.331 E(BOND)=53.304 E(ANGL)=52.246 | | E(DIHE)=8.905 E(IMPR)=9.573 E(VDW )=31.254 E(ELEC)=66.384 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1247.499 E(kin)=8846.620 temperature=501.840 | | Etotal =-10094.119 grad(E)=35.359 E(BOND)=2811.783 E(ANGL)=2415.169 | | E(DIHE)=2053.154 E(IMPR)=188.234 E(VDW )=679.857 E(ELEC)=-18338.315 | | E(HARM)=0.000 E(CDIH)=21.796 E(NCS )=0.000 E(NOE )=74.204 | | 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 350 steps ----------------------- | E(kin)+E(total)=630.535 E(kin)=81.198 temperature=4.606 | | Etotal =624.226 grad(E)=0.731 E(BOND)=110.478 E(ANGL)=70.577 | | E(DIHE)=179.172 E(IMPR)=16.664 E(VDW )=105.773 E(ELEC)=380.675 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=13.015 | | 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 606483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2108.171 E(kin)=8820.161 temperature=500.339 | | Etotal =-10928.332 grad(E)=34.392 E(BOND)=2710.496 E(ANGL)=2364.655 | | E(DIHE)=1927.839 E(IMPR)=222.523 E(VDW )=592.977 E(ELEC)=-18840.562 | | E(HARM)=0.000 E(CDIH)=19.600 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)=-2047.389 E(kin)=8832.669 temperature=501.049 | | Etotal =-10880.058 grad(E)=34.515 E(BOND)=2700.452 E(ANGL)=2378.091 | | E(DIHE)=1920.450 E(IMPR)=202.172 E(VDW )=576.157 E(ELEC)=-18748.664 | | E(HARM)=0.000 E(CDIH)=21.932 E(NCS )=0.000 E(NOE )=69.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.098 E(kin)=39.188 temperature=2.223 | | Etotal =48.222 grad(E)=0.230 E(BOND)=53.769 E(ANGL)=32.807 | | E(DIHE)=11.121 E(IMPR)=6.900 E(VDW )=23.437 E(ELEC)=55.914 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=3.710 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1347.485 E(kin)=8844.876 temperature=501.741 | | Etotal =-10192.362 grad(E)=35.254 E(BOND)=2797.866 E(ANGL)=2410.534 | | E(DIHE)=2036.566 E(IMPR)=189.976 E(VDW )=666.895 E(ELEC)=-18389.608 | | E(HARM)=0.000 E(CDIH)=21.813 E(NCS )=0.000 E(NOE )=73.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=646.567 E(kin)=77.345 temperature=4.388 | | Etotal =639.377 grad(E)=0.743 E(BOND)=111.340 E(ANGL)=68.142 | | E(DIHE)=173.296 E(IMPR)=16.437 E(VDW )=105.044 E(ELEC)=381.585 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=12.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2260.521 E(kin)=8904.277 temperature=505.111 | | Etotal =-11164.798 grad(E)=34.057 E(BOND)=2654.705 E(ANGL)=2243.023 | | E(DIHE)=1923.884 E(IMPR)=198.154 E(VDW )=705.242 E(ELEC)=-18985.421 | | E(HARM)=0.000 E(CDIH)=25.845 E(NCS )=0.000 E(NOE )=69.771 | | 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)=-2143.967 E(kin)=8834.054 temperature=501.127 | | Etotal =-10978.021 grad(E)=34.489 E(BOND)=2693.897 E(ANGL)=2380.917 | | E(DIHE)=1920.910 E(IMPR)=208.683 E(VDW )=636.457 E(ELEC)=-18912.525 | | E(HARM)=0.000 E(CDIH)=22.558 E(NCS )=0.000 E(NOE )=71.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.207 E(kin)=41.959 temperature=2.380 | | Etotal =78.182 grad(E)=0.223 E(BOND)=60.469 E(ANGL)=49.912 | | E(DIHE)=7.166 E(IMPR)=9.772 E(VDW )=37.205 E(ELEC)=65.702 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1435.983 E(kin)=8843.674 temperature=501.673 | | Etotal =-10279.657 grad(E)=35.169 E(BOND)=2786.314 E(ANGL)=2407.243 | | E(DIHE)=2023.716 E(IMPR)=192.054 E(VDW )=663.513 E(ELEC)=-18447.710 | | E(HARM)=0.000 E(CDIH)=21.895 E(NCS )=0.000 E(NOE )=73.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=659.228 E(kin)=74.328 temperature=4.216 | | Etotal =651.938 grad(E)=0.745 E(BOND)=111.773 E(ANGL)=67.014 | | E(DIHE)=167.396 E(IMPR)=16.892 E(VDW )=100.268 E(ELEC)=396.125 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=11.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2284.753 E(kin)=8804.553 temperature=499.454 | | Etotal =-11089.306 grad(E)=34.632 E(BOND)=2752.013 E(ANGL)=2326.185 | | E(DIHE)=1922.389 E(IMPR)=200.649 E(VDW )=683.310 E(ELEC)=-19068.933 | | E(HARM)=0.000 E(CDIH)=29.825 E(NCS )=0.000 E(NOE )=65.255 | | 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)=-2212.311 E(kin)=8817.228 temperature=500.173 | | Etotal =-11029.538 grad(E)=34.483 E(BOND)=2700.491 E(ANGL)=2351.459 | | E(DIHE)=1911.565 E(IMPR)=209.457 E(VDW )=690.237 E(ELEC)=-18979.786 | | E(HARM)=0.000 E(CDIH)=20.147 E(NCS )=0.000 E(NOE )=66.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.404 E(kin)=52.685 temperature=2.989 | | Etotal =65.295 grad(E)=0.320 E(BOND)=63.014 E(ANGL)=39.374 | | E(DIHE)=12.167 E(IMPR)=7.550 E(VDW )=21.187 E(ELEC)=53.532 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=9.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1513.616 E(kin)=8841.029 temperature=501.523 | | Etotal =-10354.645 grad(E)=35.100 E(BOND)=2777.732 E(ANGL)=2401.665 | | E(DIHE)=2012.500 E(IMPR)=193.795 E(VDW )=666.185 E(ELEC)=-18500.918 | | E(HARM)=0.000 E(CDIH)=21.721 E(NCS )=0.000 E(NOE )=72.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=667.456 E(kin)=72.889 temperature=4.135 | | Etotal =658.450 grad(E)=0.743 E(BOND)=110.923 E(ANGL)=66.909 | | E(DIHE)=162.376 E(IMPR)=17.022 E(VDW )=95.694 E(ELEC)=408.643 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=11.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2208.278 E(kin)=8736.701 temperature=495.605 | | Etotal =-10944.980 grad(E)=34.917 E(BOND)=2816.959 E(ANGL)=2476.672 | | E(DIHE)=1895.831 E(IMPR)=194.874 E(VDW )=659.065 E(ELEC)=-19081.066 | | E(HARM)=0.000 E(CDIH)=18.489 E(NCS )=0.000 E(NOE )=74.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.191 E(kin)=8803.990 temperature=499.422 | | Etotal =-10996.181 grad(E)=34.457 E(BOND)=2692.841 E(ANGL)=2415.457 | | E(DIHE)=1913.559 E(IMPR)=201.111 E(VDW )=656.029 E(ELEC)=-18967.289 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=71.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.489 E(kin)=60.238 temperature=3.417 | | Etotal =63.638 grad(E)=0.384 E(BOND)=64.333 E(ANGL)=45.046 | | E(DIHE)=12.329 E(IMPR)=4.038 E(VDW )=23.285 E(ELEC)=64.352 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1575.305 E(kin)=8837.662 temperature=501.332 | | Etotal =-10412.967 grad(E)=35.042 E(BOND)=2770.015 E(ANGL)=2402.919 | | E(DIHE)=2003.506 E(IMPR)=194.460 E(VDW )=665.262 E(ELEC)=-18543.315 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=72.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=665.745 E(kin)=72.616 temperature=4.119 | | Etotal =654.618 grad(E)=0.741 E(BOND)=110.259 E(ANGL)=65.346 | | E(DIHE)=157.455 E(IMPR)=16.411 E(VDW )=91.557 E(ELEC)=412.505 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=11.219 | | 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 644596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2382.321 E(kin)=8755.525 temperature=496.672 | | Etotal =-11137.846 grad(E)=34.664 E(BOND)=2820.632 E(ANGL)=2386.445 | | E(DIHE)=1920.727 E(IMPR)=192.868 E(VDW )=551.098 E(ELEC)=-19100.207 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=70.354 | | 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)=-2287.700 E(kin)=8835.300 temperature=501.198 | | Etotal =-11123.001 grad(E)=34.406 E(BOND)=2691.106 E(ANGL)=2364.018 | | E(DIHE)=1915.796 E(IMPR)=194.005 E(VDW )=644.562 E(ELEC)=-19030.197 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=74.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.829 E(kin)=38.141 temperature=2.164 | | Etotal =68.513 grad(E)=0.241 E(BOND)=70.673 E(ANGL)=48.423 | | E(DIHE)=8.439 E(IMPR)=3.104 E(VDW )=67.437 E(ELEC)=61.720 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=4.720 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1634.671 E(kin)=8837.465 temperature=501.321 | | Etotal =-10472.136 grad(E)=34.989 E(BOND)=2763.439 E(ANGL)=2399.677 | | E(DIHE)=1996.197 E(IMPR)=194.422 E(VDW )=663.537 E(ELEC)=-18583.889 | | E(HARM)=0.000 E(CDIH)=21.741 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=667.329 E(kin)=70.394 temperature=3.993 | | Etotal =657.051 grad(E)=0.734 E(BOND)=109.708 E(ANGL)=65.002 | | E(DIHE)=152.708 E(IMPR)=15.738 E(VDW )=89.977 E(ELEC)=417.619 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=10.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2305.580 E(kin)=8759.021 temperature=496.871 | | Etotal =-11064.601 grad(E)=34.692 E(BOND)=2747.018 E(ANGL)=2355.701 | | E(DIHE)=1910.719 E(IMPR)=207.799 E(VDW )=725.241 E(ELEC)=-19106.667 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=69.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.604 E(kin)=8805.203 temperature=499.490 | | Etotal =-11236.807 grad(E)=34.266 E(BOND)=2668.775 E(ANGL)=2360.197 | | E(DIHE)=1910.198 E(IMPR)=195.311 E(VDW )=622.606 E(ELEC)=-19082.456 | | E(HARM)=0.000 E(CDIH)=21.919 E(NCS )=0.000 E(NOE )=66.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.182 E(kin)=69.459 temperature=3.940 | | Etotal =100.788 grad(E)=0.300 E(BOND)=58.747 E(ANGL)=42.495 | | E(DIHE)=5.100 E(IMPR)=7.472 E(VDW )=53.918 E(ELEC)=49.250 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1695.973 E(kin)=8834.983 temperature=501.180 | | Etotal =-10530.957 grad(E)=34.933 E(BOND)=2756.157 E(ANGL)=2396.640 | | E(DIHE)=1989.581 E(IMPR)=194.490 E(VDW )=660.388 E(ELEC)=-18622.240 | | E(HARM)=0.000 E(CDIH)=21.754 E(NCS )=0.000 E(NOE )=72.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=675.667 E(kin)=70.846 temperature=4.019 | | Etotal =663.933 grad(E)=0.736 E(BOND)=109.599 E(ANGL)=64.419 | | E(DIHE)=148.502 E(IMPR)=15.264 E(VDW )=88.406 E(ELEC)=422.879 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=10.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2382.122 E(kin)=8870.840 temperature=503.214 | | Etotal =-11252.963 grad(E)=34.393 E(BOND)=2758.609 E(ANGL)=2339.234 | | E(DIHE)=1893.926 E(IMPR)=199.405 E(VDW )=563.246 E(ELEC)=-19112.955 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=84.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.729 E(kin)=8825.478 temperature=500.641 | | Etotal =-11234.207 grad(E)=34.365 E(BOND)=2674.227 E(ANGL)=2366.748 | | E(DIHE)=1899.594 E(IMPR)=199.647 E(VDW )=652.916 E(ELEC)=-19125.773 | | E(HARM)=0.000 E(CDIH)=23.465 E(NCS )=0.000 E(NOE )=74.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.308 E(kin)=55.719 temperature=3.161 | | Etotal =66.968 grad(E)=0.305 E(BOND)=65.738 E(ANGL)=32.763 | | E(DIHE)=10.603 E(IMPR)=5.242 E(VDW )=27.832 E(ELEC)=63.808 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=8.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1746.885 E(kin)=8834.305 temperature=501.141 | | Etotal =-10581.189 grad(E)=34.892 E(BOND)=2750.305 E(ANGL)=2394.505 | | E(DIHE)=1983.154 E(IMPR)=194.859 E(VDW )=659.855 E(ELEC)=-18658.207 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=72.464 | | 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 700 steps ----------------------- | E(kin)+E(total)=676.638 E(kin)=69.917 temperature=3.966 | | Etotal =665.165 grad(E)=0.729 E(BOND)=109.123 E(ANGL)=63.161 | | E(DIHE)=144.993 E(IMPR)=14.835 E(VDW )=85.536 E(ELEC)=427.973 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=10.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2410.029 E(kin)=8858.407 temperature=502.509 | | Etotal =-11268.436 grad(E)=34.098 E(BOND)=2711.588 E(ANGL)=2387.109 | | E(DIHE)=1896.570 E(IMPR)=194.949 E(VDW )=553.948 E(ELEC)=-19096.293 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=68.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.897 E(kin)=8816.462 temperature=500.129 | | Etotal =-11256.358 grad(E)=34.347 E(BOND)=2673.455 E(ANGL)=2408.713 | | E(DIHE)=1899.902 E(IMPR)=198.850 E(VDW )=530.762 E(ELEC)=-19064.972 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=73.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.146 E(kin)=49.929 temperature=2.832 | | Etotal =53.632 grad(E)=0.301 E(BOND)=57.235 E(ANGL)=38.148 | | E(DIHE)=8.174 E(IMPR)=3.481 E(VDW )=13.752 E(ELEC)=52.093 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=7.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1793.085 E(kin)=8833.115 temperature=501.074 | | Etotal =-10626.200 grad(E)=34.856 E(BOND)=2745.182 E(ANGL)=2395.452 | | E(DIHE)=1977.604 E(IMPR)=195.125 E(VDW )=651.248 E(ELEC)=-18685.324 | | E(HARM)=0.000 E(CDIH)=21.975 E(NCS )=0.000 E(NOE )=72.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=676.201 E(kin)=68.909 temperature=3.909 | | Etotal =664.458 grad(E)=0.721 E(BOND)=108.166 E(ANGL)=61.911 | | E(DIHE)=141.623 E(IMPR)=14.395 E(VDW )=88.759 E(ELEC)=425.942 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=10.399 | | 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 670703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2475.116 E(kin)=8784.134 temperature=498.295 | | Etotal =-11259.249 grad(E)=34.407 E(BOND)=2720.044 E(ANGL)=2310.279 | | E(DIHE)=1889.936 E(IMPR)=194.528 E(VDW )=453.274 E(ELEC)=-18921.515 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=74.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2429.767 E(kin)=8821.622 temperature=500.422 | | Etotal =-11251.389 grad(E)=34.313 E(BOND)=2670.720 E(ANGL)=2414.307 | | E(DIHE)=1893.611 E(IMPR)=208.399 E(VDW )=497.643 E(ELEC)=-19025.953 | | E(HARM)=0.000 E(CDIH)=19.085 E(NCS )=0.000 E(NOE )=70.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.268 E(kin)=50.782 temperature=2.881 | | Etotal =55.316 grad(E)=0.347 E(BOND)=66.165 E(ANGL)=46.244 | | E(DIHE)=14.525 E(IMPR)=10.508 E(VDW )=37.734 E(ELEC)=55.574 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=4.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1832.878 E(kin)=8832.397 temperature=501.033 | | Etotal =-10665.275 grad(E)=34.822 E(BOND)=2740.528 E(ANGL)=2396.631 | | E(DIHE)=1972.354 E(IMPR)=195.954 E(VDW )=641.648 E(ELEC)=-18706.614 | | E(HARM)=0.000 E(CDIH)=21.795 E(NCS )=0.000 E(NOE )=72.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=672.639 E(kin)=67.975 temperature=3.856 | | Etotal =661.062 grad(E)=0.716 E(BOND)=107.550 E(ANGL)=61.220 | | E(DIHE)=138.672 E(IMPR)=14.542 E(VDW )=94.113 E(ELEC)=420.807 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2402.841 E(kin)=8875.170 temperature=503.459 | | Etotal =-11278.011 grad(E)=34.396 E(BOND)=2600.144 E(ANGL)=2349.679 | | E(DIHE)=1876.794 E(IMPR)=201.410 E(VDW )=574.950 E(ELEC)=-18958.312 | | E(HARM)=0.000 E(CDIH)=20.351 E(NCS )=0.000 E(NOE )=56.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.057 E(kin)=8806.763 temperature=499.579 | | Etotal =-11296.820 grad(E)=34.349 E(BOND)=2660.736 E(ANGL)=2344.082 | | E(DIHE)=1899.344 E(IMPR)=194.901 E(VDW )=547.726 E(ELEC)=-19030.804 | | E(HARM)=0.000 E(CDIH)=21.749 E(NCS )=0.000 E(NOE )=65.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.243 E(kin)=48.930 temperature=2.776 | | Etotal =67.346 grad(E)=0.190 E(BOND)=50.543 E(ANGL)=32.971 | | E(DIHE)=13.632 E(IMPR)=3.348 E(VDW )=39.776 E(ELEC)=75.556 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1871.536 E(kin)=8830.889 temperature=500.948 | | Etotal =-10702.424 grad(E)=34.794 E(BOND)=2735.834 E(ANGL)=2393.539 | | E(DIHE)=1968.059 E(IMPR)=195.892 E(VDW )=636.123 E(ELEC)=-18725.684 | | E(HARM)=0.000 E(CDIH)=21.792 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=670.708 E(kin)=67.276 temperature=3.816 | | Etotal =658.518 grad(E)=0.705 E(BOND)=106.721 E(ANGL)=61.190 | | E(DIHE)=135.665 E(IMPR)=14.134 E(VDW )=94.434 E(ELEC)=415.712 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=10.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2493.689 E(kin)=8787.473 temperature=498.485 | | Etotal =-11281.162 grad(E)=34.609 E(BOND)=2626.269 E(ANGL)=2416.856 | | E(DIHE)=1881.201 E(IMPR)=206.098 E(VDW )=366.587 E(ELEC)=-18875.688 | | E(HARM)=0.000 E(CDIH)=30.367 E(NCS )=0.000 E(NOE )=67.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.921 E(kin)=8824.795 temperature=500.602 | | Etotal =-11301.716 grad(E)=34.388 E(BOND)=2659.718 E(ANGL)=2359.848 | | E(DIHE)=1872.698 E(IMPR)=190.863 E(VDW )=483.794 E(ELEC)=-18961.707 | | E(HARM)=0.000 E(CDIH)=21.390 E(NCS )=0.000 E(NOE )=71.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.725 E(kin)=47.876 temperature=2.716 | | Etotal =45.592 grad(E)=0.234 E(BOND)=60.214 E(ANGL)=41.625 | | E(DIHE)=15.089 E(IMPR)=7.105 E(VDW )=77.732 E(ELEC)=68.163 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=8.008 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1905.168 E(kin)=8830.550 temperature=500.928 | | Etotal =-10735.718 grad(E)=34.772 E(BOND)=2731.605 E(ANGL)=2391.668 | | E(DIHE)=1962.761 E(IMPR)=195.613 E(VDW )=627.660 E(ELEC)=-18738.796 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=72.000 | | 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 900 steps ----------------------- | E(kin)+E(total)=666.422 E(kin)=66.361 temperature=3.764 | | Etotal =654.610 grad(E)=0.693 E(BOND)=106.123 E(ANGL)=60.762 | | E(DIHE)=133.687 E(IMPR)=13.885 E(VDW )=99.878 E(ELEC)=407.918 | | E(HARM)=0.000 E(CDIH)=4.995 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 680229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2406.116 E(kin)=8821.881 temperature=500.437 | | Etotal =-11227.997 grad(E)=34.684 E(BOND)=2592.376 E(ANGL)=2374.239 | | E(DIHE)=1879.012 E(IMPR)=202.466 E(VDW )=493.799 E(ELEC)=-18885.498 | | E(HARM)=0.000 E(CDIH)=29.036 E(NCS )=0.000 E(NOE )=86.573 | | 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)=-2467.219 E(kin)=8804.367 temperature=499.443 | | Etotal =-11271.585 grad(E)=34.412 E(BOND)=2660.889 E(ANGL)=2353.151 | | E(DIHE)=1888.311 E(IMPR)=203.701 E(VDW )=407.886 E(ELEC)=-18875.653 | | E(HARM)=0.000 E(CDIH)=21.283 E(NCS )=0.000 E(NOE )=68.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.465 E(kin)=43.622 temperature=2.475 | | Etotal =61.986 grad(E)=0.247 E(BOND)=48.275 E(ANGL)=29.914 | | E(DIHE)=11.045 E(IMPR)=3.687 E(VDW )=37.300 E(ELEC)=56.373 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1934.750 E(kin)=8829.172 temperature=500.850 | | Etotal =-10763.922 grad(E)=34.753 E(BOND)=2727.884 E(ANGL)=2389.641 | | E(DIHE)=1958.843 E(IMPR)=196.039 E(VDW )=616.093 E(ELEC)=-18745.999 | | E(HARM)=0.000 E(CDIH)=21.744 E(NCS )=0.000 E(NOE )=71.834 | | 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 950 steps ----------------------- | E(kin)+E(total)=660.753 E(kin)=65.623 temperature=3.723 | | Etotal =648.445 grad(E)=0.682 E(BOND)=105.078 E(ANGL)=60.156 | | E(DIHE)=131.203 E(IMPR)=13.661 E(VDW )=109.234 E(ELEC)=398.422 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2682.964 E(kin)=8862.612 temperature=502.747 | | Etotal =-11545.576 grad(E)=34.169 E(BOND)=2624.194 E(ANGL)=2324.225 | | E(DIHE)=1850.720 E(IMPR)=205.229 E(VDW )=397.982 E(ELEC)=-19037.151 | | E(HARM)=0.000 E(CDIH)=22.982 E(NCS )=0.000 E(NOE )=66.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.742 E(kin)=8848.828 temperature=501.965 | | Etotal =-11373.570 grad(E)=34.383 E(BOND)=2656.043 E(ANGL)=2324.096 | | E(DIHE)=1891.443 E(IMPR)=201.965 E(VDW )=426.744 E(ELEC)=-18968.412 | | E(HARM)=0.000 E(CDIH)=22.754 E(NCS )=0.000 E(NOE )=71.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.534 E(kin)=46.421 temperature=2.633 | | Etotal =110.236 grad(E)=0.324 E(BOND)=48.731 E(ANGL)=31.391 | | E(DIHE)=17.371 E(IMPR)=4.255 E(VDW )=46.201 E(ELEC)=83.136 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1964.249 E(kin)=8830.155 temperature=500.906 | | Etotal =-10794.404 grad(E)=34.734 E(BOND)=2724.292 E(ANGL)=2386.363 | | E(DIHE)=1955.473 E(IMPR)=196.335 E(VDW )=606.626 E(ELEC)=-18757.120 | | E(HARM)=0.000 E(CDIH)=21.795 E(NCS )=0.000 E(NOE )=71.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=657.052 E(kin)=64.940 temperature=3.684 | | Etotal =646.311 grad(E)=0.674 E(BOND)=104.178 E(ANGL)=60.755 | | E(DIHE)=128.781 E(IMPR)=13.411 E(VDW )=114.653 E(ELEC)=391.789 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=9.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2900.355 E(kin)=8796.921 temperature=499.021 | | Etotal =-11697.276 grad(E)=33.633 E(BOND)=2597.030 E(ANGL)=2366.199 | | E(DIHE)=1859.242 E(IMPR)=206.771 E(VDW )=574.110 E(ELEC)=-19393.147 | | E(HARM)=0.000 E(CDIH)=18.017 E(NCS )=0.000 E(NOE )=74.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2756.484 E(kin)=8837.719 temperature=501.335 | | Etotal =-11594.203 grad(E)=34.157 E(BOND)=2635.902 E(ANGL)=2352.575 | | E(DIHE)=1859.431 E(IMPR)=207.331 E(VDW )=511.254 E(ELEC)=-19256.247 | | E(HARM)=0.000 E(CDIH)=21.490 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.189 E(kin)=64.602 temperature=3.665 | | Etotal =95.013 grad(E)=0.360 E(BOND)=46.462 E(ANGL)=33.516 | | E(DIHE)=4.833 E(IMPR)=2.265 E(VDW )=53.751 E(ELEC)=121.246 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=8.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2001.975 E(kin)=8830.515 temperature=500.926 | | Etotal =-10832.490 grad(E)=34.707 E(BOND)=2720.083 E(ANGL)=2384.754 | | E(DIHE)=1950.900 E(IMPR)=196.859 E(VDW )=602.084 E(ELEC)=-18780.888 | | E(HARM)=0.000 E(CDIH)=21.780 E(NCS )=0.000 E(NOE )=71.938 | | 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 1050 steps ----------------------- | E(kin)+E(total)=663.185 E(kin)=64.944 temperature=3.684 | | Etotal =653.657 grad(E)=0.673 E(BOND)=103.891 E(ANGL)=60.172 | | E(DIHE)=127.335 E(IMPR)=13.305 E(VDW )=114.321 E(ELEC)=397.728 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2827.654 E(kin)=8883.803 temperature=503.949 | | Etotal =-11711.457 grad(E)=33.664 E(BOND)=2550.100 E(ANGL)=2311.846 | | E(DIHE)=1878.331 E(IMPR)=204.402 E(VDW )=490.795 E(ELEC)=-19249.732 | | E(HARM)=0.000 E(CDIH)=39.813 E(NCS )=0.000 E(NOE )=62.986 | | 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)=-2824.712 E(kin)=8807.117 temperature=499.599 | | Etotal =-11631.829 grad(E)=34.071 E(BOND)=2633.111 E(ANGL)=2344.775 | | E(DIHE)=1871.669 E(IMPR)=213.084 E(VDW )=509.731 E(ELEC)=-19302.323 | | E(HARM)=0.000 E(CDIH)=24.219 E(NCS )=0.000 E(NOE )=73.906 | | 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)=32.929 E(kin)=51.216 temperature=2.905 | | Etotal =55.004 grad(E)=0.311 E(BOND)=41.329 E(ANGL)=45.799 | | E(DIHE)=8.892 E(IMPR)=4.552 E(VDW )=54.516 E(ELEC)=92.702 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2039.372 E(kin)=8829.452 temperature=500.866 | | Etotal =-10868.824 grad(E)=34.678 E(BOND)=2716.129 E(ANGL)=2382.937 | | E(DIHE)=1947.298 E(IMPR)=197.596 E(VDW )=597.887 E(ELEC)=-18804.589 | | E(HARM)=0.000 E(CDIH)=21.891 E(NCS )=0.000 E(NOE )=72.028 | | 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 1100 steps ----------------------- | E(kin)+E(total)=670.255 E(kin)=64.567 temperature=3.663 | | Etotal =660.081 grad(E)=0.674 E(BOND)=103.483 E(ANGL)=60.173 | | E(DIHE)=125.512 E(IMPR)=13.466 E(VDW )=113.932 E(ELEC)=403.961 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2660.835 E(kin)=8844.216 temperature=501.704 | | Etotal =-11505.051 grad(E)=34.559 E(BOND)=2661.104 E(ANGL)=2328.301 | | E(DIHE)=1890.121 E(IMPR)=195.866 E(VDW )=488.623 E(ELEC)=-19159.941 | | E(HARM)=0.000 E(CDIH)=23.121 E(NCS )=0.000 E(NOE )=67.753 | | 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)=-2771.894 E(kin)=8795.945 temperature=498.965 | | Etotal =-11567.840 grad(E)=34.161 E(BOND)=2639.977 E(ANGL)=2336.430 | | E(DIHE)=1877.732 E(IMPR)=212.009 E(VDW )=523.050 E(ELEC)=-19245.392 | | E(HARM)=0.000 E(CDIH)=20.983 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.331 E(kin)=66.148 temperature=3.752 | | Etotal =84.996 grad(E)=0.519 E(BOND)=47.191 E(ANGL)=42.843 | | E(DIHE)=9.184 E(IMPR)=6.853 E(VDW )=29.594 E(ELEC)=61.496 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=7.897 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2071.221 E(kin)=8827.995 temperature=500.783 | | Etotal =-10899.216 grad(E)=34.655 E(BOND)=2712.818 E(ANGL)=2380.915 | | E(DIHE)=1944.274 E(IMPR)=198.223 E(VDW )=594.633 E(ELEC)=-18823.755 | | E(HARM)=0.000 E(CDIH)=21.851 E(NCS )=0.000 E(NOE )=71.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=672.389 E(kin)=64.997 temperature=3.687 | | Etotal =661.360 grad(E)=0.677 E(BOND)=102.864 E(ANGL)=60.275 | | E(DIHE)=123.585 E(IMPR)=13.570 E(VDW )=112.637 E(ELEC)=405.383 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=9.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2606.221 E(kin)=8789.591 temperature=498.605 | | Etotal =-11395.812 grad(E)=34.581 E(BOND)=2645.920 E(ANGL)=2329.215 | | E(DIHE)=1893.733 E(IMPR)=195.316 E(VDW )=366.989 E(ELEC)=-18900.109 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=58.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.526 E(kin)=8805.898 temperature=499.530 | | Etotal =-11477.425 grad(E)=34.214 E(BOND)=2654.516 E(ANGL)=2321.722 | | E(DIHE)=1883.688 E(IMPR)=203.501 E(VDW )=471.450 E(ELEC)=-19103.939 | | E(HARM)=0.000 E(CDIH)=20.091 E(NCS )=0.000 E(NOE )=71.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.303 E(kin)=53.966 temperature=3.061 | | Etotal =62.251 grad(E)=0.346 E(BOND)=37.710 E(ANGL)=42.870 | | E(DIHE)=4.659 E(IMPR)=5.490 E(VDW )=68.575 E(ELEC)=92.270 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2096.233 E(kin)=8827.074 temperature=500.731 | | Etotal =-10923.308 grad(E)=34.637 E(BOND)=2710.389 E(ANGL)=2378.449 | | E(DIHE)=1941.749 E(IMPR)=198.443 E(VDW )=589.500 E(ELEC)=-18835.429 | | E(HARM)=0.000 E(CDIH)=21.778 E(NCS )=0.000 E(NOE )=71.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=669.091 E(kin)=64.726 temperature=3.672 | | Etotal =657.787 grad(E)=0.672 E(BOND)=101.662 E(ANGL)=60.813 | | E(DIHE)=121.590 E(IMPR)=13.373 E(VDW )=113.843 E(ELEC)=401.220 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2585.269 E(kin)=8761.672 temperature=497.021 | | Etotal =-11346.941 grad(E)=34.719 E(BOND)=2639.416 E(ANGL)=2386.341 | | E(DIHE)=1869.200 E(IMPR)=209.729 E(VDW )=316.383 E(ELEC)=-18851.336 | | E(HARM)=0.000 E(CDIH)=17.948 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.229 E(kin)=8812.385 temperature=499.898 | | Etotal =-11418.614 grad(E)=34.268 E(BOND)=2656.012 E(ANGL)=2306.249 | | E(DIHE)=1891.770 E(IMPR)=195.457 E(VDW )=384.595 E(ELEC)=-18936.334 | | E(HARM)=0.000 E(CDIH)=22.713 E(NCS )=0.000 E(NOE )=60.925 | | 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)=30.478 E(kin)=61.873 temperature=3.510 | | Etotal =68.366 grad(E)=0.409 E(BOND)=45.782 E(ANGL)=48.014 | | E(DIHE)=12.803 E(IMPR)=8.122 E(VDW )=51.675 E(ELEC)=54.909 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2116.633 E(kin)=8826.487 temperature=500.698 | | Etotal =-10943.120 grad(E)=34.622 E(BOND)=2708.214 E(ANGL)=2375.561 | | E(DIHE)=1939.750 E(IMPR)=198.323 E(VDW )=581.304 E(ELEC)=-18839.465 | | E(HARM)=0.000 E(CDIH)=21.815 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 1250 steps ----------------------- | E(kin)+E(total)=663.175 E(kin)=64.678 temperature=3.669 | | Etotal =651.908 grad(E)=0.667 E(BOND)=100.594 E(ANGL)=61.989 | | E(DIHE)=119.563 E(IMPR)=13.216 E(VDW )=119.000 E(ELEC)=393.763 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=9.610 | | 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 685949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2654.378 E(kin)=8777.681 temperature=497.929 | | Etotal =-11432.059 grad(E)=34.901 E(BOND)=2661.440 E(ANGL)=2399.901 | | E(DIHE)=1844.006 E(IMPR)=187.790 E(VDW )=574.326 E(ELEC)=-19182.774 | | E(HARM)=0.000 E(CDIH)=18.970 E(NCS )=0.000 E(NOE )=64.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.280 E(kin)=8823.441 temperature=500.525 | | Etotal =-11388.721 grad(E)=34.387 E(BOND)=2668.849 E(ANGL)=2338.741 | | E(DIHE)=1857.181 E(IMPR)=196.889 E(VDW )=394.968 E(ELEC)=-18937.780 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=72.241 | | 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)=60.472 E(kin)=66.295 temperature=3.761 | | Etotal =92.048 grad(E)=0.340 E(BOND)=40.217 E(ANGL)=53.125 | | E(DIHE)=11.446 E(IMPR)=6.768 E(VDW )=68.882 E(ELEC)=109.270 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2133.889 E(kin)=8826.369 temperature=500.691 | | Etotal =-10960.258 grad(E)=34.613 E(BOND)=2706.700 E(ANGL)=2374.145 | | E(DIHE)=1936.574 E(IMPR)=198.268 E(VDW )=574.137 E(ELEC)=-18843.247 | | E(HARM)=0.000 E(CDIH)=21.753 E(NCS )=0.000 E(NOE )=71.411 | | 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 1300 steps ----------------------- | E(kin)+E(total)=656.102 E(kin)=64.744 temperature=3.673 | | Etotal =645.219 grad(E)=0.659 E(BOND)=99.244 E(ANGL)=62.077 | | E(DIHE)=118.333 E(IMPR)=13.030 E(VDW )=122.812 E(ELEC)=387.173 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=9.500 | | 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 685306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2575.146 E(kin)=8751.934 temperature=496.469 | | Etotal =-11327.080 grad(E)=34.658 E(BOND)=2628.100 E(ANGL)=2395.913 | | E(DIHE)=1851.048 E(IMPR)=186.253 E(VDW )=454.260 E(ELEC)=-18925.202 | | E(HARM)=0.000 E(CDIH)=15.284 E(NCS )=0.000 E(NOE )=67.263 | | 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)=-2674.636 E(kin)=8802.724 temperature=499.350 | | Etotal =-11477.360 grad(E)=34.344 E(BOND)=2666.325 E(ANGL)=2301.112 | | E(DIHE)=1862.902 E(IMPR)=185.816 E(VDW )=504.051 E(ELEC)=-19085.984 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=68.911 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.109 E(kin)=58.541 temperature=3.321 | | Etotal =82.679 grad(E)=0.426 E(BOND)=44.025 E(ANGL)=51.176 | | E(DIHE)=10.674 E(IMPR)=5.322 E(VDW )=27.025 E(ELEC)=92.931 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=7.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2153.917 E(kin)=8825.494 temperature=500.641 | | Etotal =-10979.410 grad(E)=34.603 E(BOND)=2705.204 E(ANGL)=2371.440 | | E(DIHE)=1933.846 E(IMPR)=197.807 E(VDW )=571.541 E(ELEC)=-18852.237 | | E(HARM)=0.000 E(CDIH)=21.670 E(NCS )=0.000 E(NOE )=71.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=651.941 E(kin)=64.679 temperature=3.669 | | Etotal =640.842 grad(E)=0.654 E(BOND)=98.054 E(ANGL)=63.230 | | E(DIHE)=116.970 E(IMPR)=13.041 E(VDW )=121.353 E(ELEC)=383.109 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=9.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2606.300 E(kin)=8867.224 temperature=503.009 | | Etotal =-11473.524 grad(E)=34.223 E(BOND)=2670.188 E(ANGL)=2306.251 | | E(DIHE)=1847.564 E(IMPR)=190.460 E(VDW )=347.319 E(ELEC)=-18930.113 | | E(HARM)=0.000 E(CDIH)=29.775 E(NCS )=0.000 E(NOE )=65.031 | | 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)=-2620.094 E(kin)=8820.595 temperature=500.364 | | Etotal =-11440.689 grad(E)=34.447 E(BOND)=2686.516 E(ANGL)=2299.969 | | E(DIHE)=1839.706 E(IMPR)=185.103 E(VDW )=398.669 E(ELEC)=-18941.012 | | E(HARM)=0.000 E(CDIH)=19.870 E(NCS )=0.000 E(NOE )=70.489 | | 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)=35.694 E(kin)=63.973 temperature=3.629 | | Etotal =71.204 grad(E)=0.463 E(BOND)=45.340 E(ANGL)=46.662 | | E(DIHE)=5.947 E(IMPR)=10.365 E(VDW )=26.882 E(ELEC)=35.316 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2170.566 E(kin)=8825.319 temperature=500.632 | | Etotal =-10995.885 grad(E)=34.598 E(BOND)=2704.537 E(ANGL)=2368.887 | | E(DIHE)=1930.483 E(IMPR)=197.353 E(VDW )=565.367 E(ELEC)=-18855.407 | | E(HARM)=0.000 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=71.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=646.048 E(kin)=64.660 temperature=3.668 | | Etotal =635.233 grad(E)=0.649 E(BOND)=96.730 E(ANGL)=64.101 | | E(DIHE)=116.188 E(IMPR)=13.168 E(VDW )=123.513 E(ELEC)=376.625 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=9.348 | | 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 684222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2519.876 E(kin)=8811.541 temperature=499.850 | | Etotal =-11331.417 grad(E)=34.284 E(BOND)=2703.398 E(ANGL)=2292.832 | | E(DIHE)=1874.360 E(IMPR)=191.764 E(VDW )=283.971 E(ELEC)=-18755.219 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=61.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.222 E(kin)=8801.676 temperature=499.290 | | Etotal =-11397.897 grad(E)=34.497 E(BOND)=2678.313 E(ANGL)=2328.025 | | E(DIHE)=1853.376 E(IMPR)=198.245 E(VDW )=309.636 E(ELEC)=-18850.093 | | E(HARM)=0.000 E(CDIH)=19.682 E(NCS )=0.000 E(NOE )=64.918 | | 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)=29.314 E(kin)=44.339 temperature=2.515 | | Etotal =61.615 grad(E)=0.367 E(BOND)=29.747 E(ANGL)=39.309 | | E(DIHE)=11.661 E(IMPR)=5.153 E(VDW )=30.479 E(ELEC)=46.422 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=9.372 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2185.244 E(kin)=8824.503 temperature=500.585 | | Etotal =-11009.747 grad(E)=34.594 E(BOND)=2703.633 E(ANGL)=2367.478 | | E(DIHE)=1927.825 E(IMPR)=197.384 E(VDW )=556.549 E(ELEC)=-18855.224 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=71.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=639.568 E(kin)=64.212 temperature=3.643 | | Etotal =628.584 grad(E)=0.642 E(BOND)=95.328 E(ANGL)=63.845 | | E(DIHE)=115.051 E(IMPR)=12.975 E(VDW )=130.149 E(ELEC)=370.176 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=9.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2587.231 E(kin)=8841.825 temperature=501.568 | | Etotal =-11429.055 grad(E)=34.193 E(BOND)=2691.107 E(ANGL)=2273.650 | | E(DIHE)=1873.902 E(IMPR)=174.229 E(VDW )=383.311 E(ELEC)=-18906.466 | | E(HARM)=0.000 E(CDIH)=23.309 E(NCS )=0.000 E(NOE )=57.903 | | 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)=-2551.805 E(kin)=8822.465 temperature=500.470 | | Etotal =-11374.270 grad(E)=34.614 E(BOND)=2697.633 E(ANGL)=2324.287 | | E(DIHE)=1855.270 E(IMPR)=182.495 E(VDW )=356.232 E(ELEC)=-18880.201 | | E(HARM)=0.000 E(CDIH)=21.416 E(NCS )=0.000 E(NOE )=68.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.274 E(kin)=41.563 temperature=2.358 | | Etotal =60.455 grad(E)=0.238 E(BOND)=25.305 E(ANGL)=33.839 | | E(DIHE)=10.106 E(IMPR)=7.574 E(VDW )=35.412 E(ELEC)=63.014 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=8.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2197.462 E(kin)=8824.436 temperature=500.581 | | Etotal =-11021.898 grad(E)=34.595 E(BOND)=2703.433 E(ANGL)=2366.038 | | E(DIHE)=1925.406 E(IMPR)=196.888 E(VDW )=549.872 E(ELEC)=-18856.057 | | E(HARM)=0.000 E(CDIH)=21.535 E(NCS )=0.000 E(NOE )=70.987 | | 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 1500 steps ----------------------- | E(kin)+E(total)=632.310 E(kin)=63.588 temperature=3.607 | | Etotal =621.571 grad(E)=0.632 E(BOND)=93.846 E(ANGL)=63.550 | | E(DIHE)=113.880 E(IMPR)=13.107 E(VDW )=133.075 E(ELEC)=364.164 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.414 | | 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 684417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2599.905 E(kin)=8790.444 temperature=498.653 | | Etotal =-11390.348 grad(E)=34.647 E(BOND)=2710.053 E(ANGL)=2280.694 | | E(DIHE)=1857.439 E(IMPR)=174.125 E(VDW )=436.937 E(ELEC)=-18944.090 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=66.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.340 E(kin)=8816.716 temperature=500.144 | | Etotal =-11410.056 grad(E)=34.529 E(BOND)=2683.833 E(ANGL)=2323.940 | | E(DIHE)=1849.842 E(IMPR)=183.612 E(VDW )=440.183 E(ELEC)=-18984.114 | | E(HARM)=0.000 E(CDIH)=24.133 E(NCS )=0.000 E(NOE )=68.516 | | 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)=14.767 E(kin)=41.233 temperature=2.339 | | Etotal =41.880 grad(E)=0.234 E(BOND)=31.733 E(ANGL)=26.950 | | E(DIHE)=8.580 E(IMPR)=5.728 E(VDW )=23.517 E(ELEC)=28.714 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2210.233 E(kin)=8824.186 temperature=500.567 | | Etotal =-11034.419 grad(E)=34.593 E(BOND)=2702.801 E(ANGL)=2364.680 | | E(DIHE)=1922.969 E(IMPR)=196.460 E(VDW )=546.333 E(ELEC)=-18860.188 | | E(HARM)=0.000 E(CDIH)=21.619 E(NCS )=0.000 E(NOE )=70.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=625.954 E(kin)=63.006 temperature=3.574 | | Etotal =615.343 grad(E)=0.624 E(BOND)=92.560 E(ANGL)=63.143 | | E(DIHE)=112.831 E(IMPR)=13.146 E(VDW )=132.405 E(ELEC)=358.993 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=9.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2576.754 E(kin)=8836.918 temperature=501.290 | | Etotal =-11413.672 grad(E)=34.293 E(BOND)=2691.195 E(ANGL)=2328.786 | | E(DIHE)=1846.907 E(IMPR)=185.519 E(VDW )=367.676 E(ELEC)=-18926.800 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=77.300 | | 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)=-2600.356 E(kin)=8811.586 temperature=499.853 | | Etotal =-11411.942 grad(E)=34.457 E(BOND)=2675.507 E(ANGL)=2312.804 | | E(DIHE)=1854.931 E(IMPR)=181.381 E(VDW )=435.362 E(ELEC)=-18962.945 | | E(HARM)=0.000 E(CDIH)=20.598 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)=16.848 E(kin)=30.411 temperature=1.725 | | Etotal =34.885 grad(E)=0.180 E(BOND)=33.896 E(ANGL)=20.694 | | E(DIHE)=7.354 E(IMPR)=2.344 E(VDW )=22.578 E(ELEC)=24.903 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=4.851 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2222.424 E(kin)=8823.793 temperature=500.545 | | Etotal =-11046.217 grad(E)=34.588 E(BOND)=2701.948 E(ANGL)=2363.059 | | E(DIHE)=1920.842 E(IMPR)=195.988 E(VDW )=542.866 E(ELEC)=-18863.399 | | E(HARM)=0.000 E(CDIH)=21.587 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=619.831 E(kin)=62.285 temperature=3.533 | | Etotal =609.235 grad(E)=0.615 E(BOND)=91.423 E(ANGL)=62.907 | | E(DIHE)=111.691 E(IMPR)=13.209 E(VDW )=131.803 E(ELEC)=353.818 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=9.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2479.540 E(kin)=8882.126 temperature=503.854 | | Etotal =-11361.666 grad(E)=34.401 E(BOND)=2652.866 E(ANGL)=2330.017 | | E(DIHE)=1875.569 E(IMPR)=178.136 E(VDW )=254.839 E(ELEC)=-18753.366 | | E(HARM)=0.000 E(CDIH)=18.464 E(NCS )=0.000 E(NOE )=81.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.502 E(kin)=8803.630 temperature=499.401 | | Etotal =-11344.132 grad(E)=34.487 E(BOND)=2678.776 E(ANGL)=2352.669 | | E(DIHE)=1865.683 E(IMPR)=181.604 E(VDW )=324.229 E(ELEC)=-18838.435 | | E(HARM)=0.000 E(CDIH)=22.117 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.016 E(kin)=41.876 temperature=2.375 | | Etotal =55.210 grad(E)=0.201 E(BOND)=36.475 E(ANGL)=27.718 | | E(DIHE)=12.021 E(IMPR)=2.320 E(VDW )=33.859 E(ELEC)=67.364 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=8.018 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2232.063 E(kin)=8823.182 temperature=500.510 | | Etotal =-11055.244 grad(E)=34.585 E(BOND)=2701.245 E(ANGL)=2362.744 | | E(DIHE)=1919.171 E(IMPR)=195.552 E(VDW )=536.240 E(ELEC)=-18862.642 | | E(HARM)=0.000 E(CDIH)=21.603 E(NCS )=0.000 E(NOE )=70.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=612.832 E(kin)=61.862 temperature=3.509 | | Etotal =602.180 grad(E)=0.607 E(BOND)=90.338 E(ANGL)=62.160 | | E(DIHE)=110.411 E(IMPR)=13.245 E(VDW )=135.222 E(ELEC)=348.640 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2357.608 E(kin)=8844.810 temperature=501.737 | | Etotal =-11202.418 grad(E)=34.607 E(BOND)=2689.442 E(ANGL)=2408.343 | | E(DIHE)=1842.078 E(IMPR)=185.837 E(VDW )=273.436 E(ELEC)=-18694.681 | | E(HARM)=0.000 E(CDIH)=11.967 E(NCS )=0.000 E(NOE )=81.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2409.932 E(kin)=8798.583 temperature=499.115 | | Etotal =-11208.515 grad(E)=34.638 E(BOND)=2688.726 E(ANGL)=2377.345 | | E(DIHE)=1851.628 E(IMPR)=182.734 E(VDW )=280.271 E(ELEC)=-18685.546 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=76.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.618 E(kin)=37.677 temperature=2.137 | | Etotal =59.570 grad(E)=0.181 E(BOND)=30.156 E(ANGL)=38.861 | | E(DIHE)=15.918 E(IMPR)=6.903 E(VDW )=45.731 E(ELEC)=32.086 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=11.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2237.294 E(kin)=8822.458 temperature=500.469 | | Etotal =-11059.752 grad(E)=34.587 E(BOND)=2700.877 E(ANGL)=2363.174 | | E(DIHE)=1917.184 E(IMPR)=195.175 E(VDW )=528.712 E(ELEC)=-18857.434 | | E(HARM)=0.000 E(CDIH)=21.552 E(NCS )=0.000 E(NOE )=71.007 | | 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 1700 steps ----------------------- | E(kin)+E(total)=604.572 E(kin)=61.428 temperature=3.485 | | Etotal =593.911 grad(E)=0.599 E(BOND)=89.175 E(ANGL)=61.650 | | E(DIHE)=109.407 E(IMPR)=13.280 E(VDW )=140.282 E(ELEC)=344.819 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=9.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2340.520 E(kin)=8845.800 temperature=501.793 | | Etotal =-11186.320 grad(E)=34.688 E(BOND)=2695.777 E(ANGL)=2380.898 | | E(DIHE)=1894.263 E(IMPR)=198.390 E(VDW )=364.912 E(ELEC)=-18813.298 | | E(HARM)=0.000 E(CDIH)=22.935 E(NCS )=0.000 E(NOE )=69.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.418 E(kin)=8812.222 temperature=499.889 | | Etotal =-11194.640 grad(E)=34.669 E(BOND)=2697.251 E(ANGL)=2368.978 | | E(DIHE)=1883.633 E(IMPR)=188.439 E(VDW )=298.981 E(ELEC)=-18721.552 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=72.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.404 E(kin)=37.224 temperature=2.112 | | Etotal =52.111 grad(E)=0.174 E(BOND)=25.743 E(ANGL)=20.468 | | E(DIHE)=18.902 E(IMPR)=6.767 E(VDW )=39.083 E(ELEC)=27.219 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2241.440 E(kin)=8822.166 temperature=500.453 | | Etotal =-11063.606 grad(E)=34.589 E(BOND)=2700.774 E(ANGL)=2363.340 | | E(DIHE)=1916.226 E(IMPR)=194.983 E(VDW )=522.148 E(ELEC)=-18853.551 | | E(HARM)=0.000 E(CDIH)=21.416 E(NCS )=0.000 E(NOE )=71.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=596.399 E(kin)=60.894 temperature=3.454 | | Etotal =585.862 grad(E)=0.591 E(BOND)=88.001 E(ANGL)=60.869 | | E(DIHE)=108.024 E(IMPR)=13.187 E(VDW )=143.615 E(ELEC)=340.642 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=9.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2444.165 E(kin)=8843.881 temperature=501.685 | | Etotal =-11288.046 grad(E)=34.638 E(BOND)=2709.377 E(ANGL)=2305.008 | | E(DIHE)=1883.125 E(IMPR)=192.877 E(VDW )=352.171 E(ELEC)=-18828.489 | | E(HARM)=0.000 E(CDIH)=23.392 E(NCS )=0.000 E(NOE )=74.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.513 E(kin)=8827.355 temperature=500.747 | | Etotal =-11212.868 grad(E)=34.689 E(BOND)=2706.579 E(ANGL)=2367.056 | | E(DIHE)=1890.459 E(IMPR)=191.993 E(VDW )=399.412 E(ELEC)=-18862.614 | | E(HARM)=0.000 E(CDIH)=23.267 E(NCS )=0.000 E(NOE )=70.980 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.034 E(kin)=23.530 temperature=1.335 | | Etotal =36.177 grad(E)=0.112 E(BOND)=23.316 E(ANGL)=33.085 | | E(DIHE)=15.088 E(IMPR)=2.838 E(VDW )=46.966 E(ELEC)=33.242 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=10.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2245.442 E(kin)=8822.310 temperature=500.461 | | Etotal =-11067.752 grad(E)=34.592 E(BOND)=2700.935 E(ANGL)=2363.443 | | E(DIHE)=1915.510 E(IMPR)=194.900 E(VDW )=518.739 E(ELEC)=-18853.803 | | E(HARM)=0.000 E(CDIH)=21.467 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=588.546 E(kin)=60.176 temperature=3.414 | | Etotal =578.220 grad(E)=0.583 E(BOND)=86.863 E(ANGL)=60.273 | | E(DIHE)=106.627 E(IMPR)=13.020 E(VDW )=143.250 E(ELEC)=335.926 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=9.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2597.023 E(kin)=8831.841 temperature=501.002 | | Etotal =-11428.864 grad(E)=34.515 E(BOND)=2671.388 E(ANGL)=2312.296 | | E(DIHE)=1842.743 E(IMPR)=199.958 E(VDW )=342.247 E(ELEC)=-18896.167 | | E(HARM)=0.000 E(CDIH)=24.651 E(NCS )=0.000 E(NOE )=74.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.631 E(kin)=8832.134 temperature=501.018 | | Etotal =-11336.764 grad(E)=34.584 E(BOND)=2678.357 E(ANGL)=2352.896 | | E(DIHE)=1853.712 E(IMPR)=201.665 E(VDW )=393.957 E(ELEC)=-18914.120 | | E(HARM)=0.000 E(CDIH)=20.750 E(NCS )=0.000 E(NOE )=76.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.119 E(kin)=54.756 temperature=3.106 | | Etotal =67.529 grad(E)=0.189 E(BOND)=39.493 E(ANGL)=33.999 | | E(DIHE)=9.759 E(IMPR)=4.074 E(VDW )=34.618 E(ELEC)=49.133 | | E(HARM)=0.000 E(CDIH)=5.734 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2252.448 E(kin)=8822.575 temperature=500.476 | | Etotal =-11075.023 grad(E)=34.592 E(BOND)=2700.325 E(ANGL)=2363.158 | | E(DIHE)=1913.840 E(IMPR)=195.083 E(VDW )=515.366 E(ELEC)=-18855.433 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=71.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=582.095 E(kin)=60.057 temperature=3.407 | | Etotal =572.126 grad(E)=0.576 E(BOND)=86.004 E(ANGL)=59.740 | | E(DIHE)=105.665 E(IMPR)=12.907 E(VDW )=142.856 E(ELEC)=331.598 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2608.287 E(kin)=8787.477 temperature=498.485 | | Etotal =-11395.764 grad(E)=34.612 E(BOND)=2710.435 E(ANGL)=2285.443 | | E(DIHE)=1855.843 E(IMPR)=185.313 E(VDW )=438.923 E(ELEC)=-18971.452 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=79.808 | | 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)=-2575.495 E(kin)=8815.798 temperature=500.091 | | Etotal =-11391.293 grad(E)=34.458 E(BOND)=2666.628 E(ANGL)=2344.492 | | E(DIHE)=1839.731 E(IMPR)=194.837 E(VDW )=430.387 E(ELEC)=-18961.105 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=73.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.679 E(kin)=47.813 temperature=2.712 | | Etotal =52.297 grad(E)=0.260 E(BOND)=41.278 E(ANGL)=41.448 | | E(DIHE)=8.652 E(IMPR)=7.701 E(VDW )=66.222 E(ELEC)=56.234 | | E(HARM)=0.000 E(CDIH)=4.919 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 1900 steps ----------------------------- | E(kin)+E(total)=-2260.949 E(kin)=8822.397 temperature=500.466 | | Etotal =-11083.346 grad(E)=34.588 E(BOND)=2699.438 E(ANGL)=2362.667 | | E(DIHE)=1911.890 E(IMPR)=195.076 E(VDW )=513.130 E(ELEC)=-18858.214 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=71.249 | | 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 1900 steps ----------------------- | E(kin)+E(total)=576.721 E(kin)=59.777 temperature=3.391 | | Etotal =566.877 grad(E)=0.570 E(BOND)=85.300 E(ANGL)=59.406 | | E(DIHE)=104.947 E(IMPR)=12.798 E(VDW )=142.025 E(ELEC)=327.770 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2550.369 E(kin)=8917.872 temperature=505.882 | | Etotal =-11468.241 grad(E)=34.097 E(BOND)=2606.023 E(ANGL)=2336.296 | | E(DIHE)=1873.551 E(IMPR)=217.701 E(VDW )=376.367 E(ELEC)=-18977.109 | | E(HARM)=0.000 E(CDIH)=24.736 E(NCS )=0.000 E(NOE )=74.195 | | 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)=-2631.833 E(kin)=8808.687 temperature=499.688 | | Etotal =-11440.520 grad(E)=34.471 E(BOND)=2661.016 E(ANGL)=2355.282 | | E(DIHE)=1867.564 E(IMPR)=198.724 E(VDW )=342.627 E(ELEC)=-18958.253 | | E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=70.151 | | 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)=47.155 E(kin)=55.148 temperature=3.128 | | Etotal =71.797 grad(E)=0.202 E(BOND)=31.246 E(ANGL)=41.246 | | E(DIHE)=10.006 E(IMPR)=11.519 E(VDW )=29.138 E(ELEC)=21.748 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=9.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2270.459 E(kin)=8822.046 temperature=500.446 | | Etotal =-11092.504 grad(E)=34.585 E(BOND)=2698.453 E(ANGL)=2362.477 | | E(DIHE)=1910.753 E(IMPR)=195.170 E(VDW )=508.758 E(ELEC)=-18860.779 | | E(HARM)=0.000 E(CDIH)=21.443 E(NCS )=0.000 E(NOE )=71.221 | | 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 1950 steps ----------------------- | E(kin)+E(total)=572.339 E(kin)=59.702 temperature=3.387 | | Etotal =562.520 grad(E)=0.564 E(BOND)=84.566 E(ANGL)=59.022 | | E(DIHE)=103.842 E(IMPR)=12.779 E(VDW )=142.836 E(ELEC)=323.945 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=9.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2578.685 E(kin)=8883.990 temperature=503.960 | | Etotal =-11462.675 grad(E)=34.467 E(BOND)=2697.795 E(ANGL)=2298.815 | | E(DIHE)=1838.398 E(IMPR)=185.086 E(VDW )=481.322 E(ELEC)=-19055.224 | | E(HARM)=0.000 E(CDIH)=15.062 E(NCS )=0.000 E(NOE )=76.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2522.563 E(kin)=8817.981 temperature=500.215 | | Etotal =-11340.544 grad(E)=34.583 E(BOND)=2667.679 E(ANGL)=2375.458 | | E(DIHE)=1868.087 E(IMPR)=197.413 E(VDW )=435.777 E(ELEC)=-18982.400 | | E(HARM)=0.000 E(CDIH)=20.105 E(NCS )=0.000 E(NOE )=77.336 | | 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)=29.743 E(kin)=42.061 temperature=2.386 | | Etotal =51.928 grad(E)=0.128 E(BOND)=33.726 E(ANGL)=40.001 | | E(DIHE)=13.638 E(IMPR)=8.804 E(VDW )=45.539 E(ELEC)=51.931 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=9.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2276.761 E(kin)=8821.944 temperature=500.440 | | Etotal =-11098.705 grad(E)=34.585 E(BOND)=2697.683 E(ANGL)=2362.802 | | E(DIHE)=1909.686 E(IMPR)=195.226 E(VDW )=506.934 E(ELEC)=-18863.820 | | E(HARM)=0.000 E(CDIH)=21.409 E(NCS )=0.000 E(NOE )=71.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=566.528 E(kin)=59.329 temperature=3.366 | | Etotal =556.853 grad(E)=0.558 E(BOND)=83.810 E(ANGL)=58.657 | | E(DIHE)=102.775 E(IMPR)=12.700 E(VDW )=141.681 E(ELEC)=320.539 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.03967 -0.03049 0.00043 ang. mom. [amu A/ps] : -91795.13356-123753.31922 669531.55864 kin. ener. [Kcal/mol] : 0.88476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/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 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 683663 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)=-1400.645 E(kin)=8752.032 temperature=496.474 | | Etotal =-10152.677 grad(E)=33.906 E(BOND)=2648.050 E(ANGL)=2358.926 | | E(DIHE)=3063.997 E(IMPR)=259.121 E(VDW )=481.322 E(ELEC)=-19055.224 | | E(HARM)=0.000 E(CDIH)=15.062 E(NCS )=0.000 E(NOE )=76.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1398.274 E(kin)=8837.715 temperature=501.335 | | Etotal =-10235.988 grad(E)=34.946 E(BOND)=2830.747 E(ANGL)=2322.690 | | E(DIHE)=2931.941 E(IMPR)=237.603 E(VDW )=526.117 E(ELEC)=-19163.470 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=65.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1349.366 E(kin)=8818.439 temperature=500.241 | | Etotal =-10167.805 grad(E)=35.103 E(BOND)=2744.103 E(ANGL)=2404.872 | | E(DIHE)=2965.642 E(IMPR)=254.167 E(VDW )=470.356 E(ELEC)=-19104.469 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=77.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.279 E(kin)=87.103 temperature=4.941 | | Etotal =98.819 grad(E)=0.474 E(BOND)=52.204 E(ANGL)=47.971 | | E(DIHE)=38.736 E(IMPR)=5.593 E(VDW )=36.849 E(ELEC)=51.069 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1305.978 E(kin)=8807.061 temperature=499.596 | | Etotal =-10113.039 grad(E)=35.295 E(BOND)=2784.831 E(ANGL)=2514.003 | | E(DIHE)=2922.979 E(IMPR)=236.126 E(VDW )=445.609 E(ELEC)=-19107.018 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=76.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.920 E(kin)=8802.876 temperature=499.358 | | Etotal =-10202.796 grad(E)=35.048 E(BOND)=2741.890 E(ANGL)=2412.976 | | E(DIHE)=2935.435 E(IMPR)=241.340 E(VDW )=411.582 E(ELEC)=-19035.914 | | E(HARM)=0.000 E(CDIH)=19.129 E(NCS )=0.000 E(NOE )=70.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.586 E(kin)=76.475 temperature=4.338 | | Etotal =93.716 grad(E)=0.445 E(BOND)=50.000 E(ANGL)=58.817 | | E(DIHE)=12.915 E(IMPR)=4.573 E(VDW )=31.297 E(ELEC)=61.657 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=10.369 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1374.643 E(kin)=8810.657 temperature=499.800 | | Etotal =-10185.300 grad(E)=35.076 E(BOND)=2742.996 E(ANGL)=2408.924 | | E(DIHE)=2950.539 E(IMPR)=247.753 E(VDW )=440.969 E(ELEC)=-19070.192 | | E(HARM)=0.000 E(CDIH)=19.411 E(NCS )=0.000 E(NOE )=74.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=55.092 E(kin)=82.330 temperature=4.670 | | Etotal =97.877 grad(E)=0.460 E(BOND)=51.126 E(ANGL)=53.821 | | E(DIHE)=32.585 E(IMPR)=8.199 E(VDW )=45.081 E(ELEC)=66.179 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=8.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1614.023 E(kin)=8681.372 temperature=492.466 | | Etotal =-10295.395 grad(E)=35.076 E(BOND)=2777.728 E(ANGL)=2396.381 | | E(DIHE)=2929.740 E(IMPR)=225.613 E(VDW )=408.167 E(ELEC)=-19131.923 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=88.385 | | 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)=-1428.547 E(kin)=8850.127 temperature=502.039 | | Etotal =-10278.674 grad(E)=34.971 E(BOND)=2745.596 E(ANGL)=2393.579 | | E(DIHE)=2912.323 E(IMPR)=233.697 E(VDW )=456.229 E(ELEC)=-19125.604 | | E(HARM)=0.000 E(CDIH)=20.639 E(NCS )=0.000 E(NOE )=84.867 | | 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)=86.926 E(kin)=61.226 temperature=3.473 | | Etotal =108.734 grad(E)=0.247 E(BOND)=45.080 E(ANGL)=50.686 | | E(DIHE)=11.084 E(IMPR)=5.793 E(VDW )=32.779 E(ELEC)=48.204 | | E(HARM)=0.000 E(CDIH)=4.994 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1392.611 E(kin)=8823.814 temperature=500.546 | | Etotal =-10216.425 grad(E)=35.041 E(BOND)=2743.863 E(ANGL)=2403.809 | | E(DIHE)=2937.800 E(IMPR)=243.068 E(VDW )=446.056 E(ELEC)=-19088.662 | | E(HARM)=0.000 E(CDIH)=19.820 E(NCS )=0.000 E(NOE )=77.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.027 E(kin)=78.195 temperature=4.436 | | Etotal =110.748 grad(E)=0.405 E(BOND)=49.209 E(ANGL)=53.290 | | E(DIHE)=32.762 E(IMPR)=9.996 E(VDW )=42.009 E(ELEC)=66.157 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=9.508 | | 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 686092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1467.872 E(kin)=8796.934 temperature=499.021 | | Etotal =-10264.806 grad(E)=35.060 E(BOND)=2716.663 E(ANGL)=2402.203 | | E(DIHE)=2906.470 E(IMPR)=225.655 E(VDW )=454.136 E(ELEC)=-19081.605 | | E(HARM)=0.000 E(CDIH)=27.862 E(NCS )=0.000 E(NOE )=83.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.907 E(kin)=8798.386 temperature=499.104 | | Etotal =-10320.293 grad(E)=34.854 E(BOND)=2731.714 E(ANGL)=2385.094 | | E(DIHE)=2919.817 E(IMPR)=230.974 E(VDW )=389.482 E(ELEC)=-19081.839 | | E(HARM)=0.000 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=85.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.822 E(kin)=69.573 temperature=3.947 | | Etotal =70.783 grad(E)=0.341 E(BOND)=51.392 E(ANGL)=42.959 | | E(DIHE)=13.527 E(IMPR)=8.034 E(VDW )=40.426 E(ELEC)=31.865 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=5.769 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1424.935 E(kin)=8817.457 temperature=500.186 | | Etotal =-10242.392 grad(E)=34.994 E(BOND)=2740.826 E(ANGL)=2399.130 | | E(DIHE)=2933.304 E(IMPR)=240.045 E(VDW )=431.912 E(ELEC)=-19086.957 | | E(HARM)=0.000 E(CDIH)=19.552 E(NCS )=0.000 E(NOE )=79.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.710 E(kin)=76.923 temperature=4.364 | | Etotal =111.688 grad(E)=0.398 E(BOND)=50.041 E(ANGL)=51.545 | | E(DIHE)=30.189 E(IMPR)=10.886 E(VDW )=48.293 E(ELEC)=59.541 | | E(HARM)=0.000 E(CDIH)=5.044 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00430 0.06262 -0.02577 ang. mom. [amu A/ps] : 55589.21655 144742.85524-191448.50314 kin. ener. [Kcal/mol] : 1.62678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1707.101 E(kin)=8449.795 temperature=479.329 | | Etotal =-10156.896 grad(E)=34.583 E(BOND)=2667.014 E(ANGL)=2469.500 | | E(DIHE)=2906.470 E(IMPR)=315.917 E(VDW )=454.136 E(ELEC)=-19081.605 | | E(HARM)=0.000 E(CDIH)=27.862 E(NCS )=0.000 E(NOE )=83.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2160.401 E(kin)=8423.063 temperature=477.813 | | Etotal =-10583.464 grad(E)=34.283 E(BOND)=2711.229 E(ANGL)=2264.329 | | E(DIHE)=2897.692 E(IMPR)=272.113 E(VDW )=317.146 E(ELEC)=-19123.955 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=66.683 | | 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)=-1962.012 E(kin)=8428.920 temperature=478.145 | | Etotal =-10390.932 grad(E)=34.662 E(BOND)=2680.221 E(ANGL)=2334.635 | | E(DIHE)=2895.249 E(IMPR)=283.294 E(VDW )=371.628 E(ELEC)=-19063.482 | | E(HARM)=0.000 E(CDIH)=19.704 E(NCS )=0.000 E(NOE )=87.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.930 E(kin)=41.010 temperature=2.326 | | Etotal =135.179 grad(E)=0.286 E(BOND)=46.553 E(ANGL)=50.836 | | E(DIHE)=15.128 E(IMPR)=8.254 E(VDW )=42.564 E(ELEC)=46.486 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2154.036 E(kin)=8325.574 temperature=472.283 | | Etotal =-10479.610 grad(E)=34.853 E(BOND)=2733.781 E(ANGL)=2338.259 | | E(DIHE)=2920.990 E(IMPR)=288.421 E(VDW )=463.699 E(ELEC)=-19328.060 | | E(HARM)=0.000 E(CDIH)=28.479 E(NCS )=0.000 E(NOE )=74.820 | | 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)=-2149.757 E(kin)=8371.820 temperature=474.906 | | Etotal =-10521.577 grad(E)=34.443 E(BOND)=2657.116 E(ANGL)=2317.321 | | E(DIHE)=2909.545 E(IMPR)=268.584 E(VDW )=416.883 E(ELEC)=-19183.600 | | E(HARM)=0.000 E(CDIH)=19.065 E(NCS )=0.000 E(NOE )=73.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.237 E(kin)=56.461 temperature=3.203 | | Etotal =70.423 grad(E)=0.290 E(BOND)=39.382 E(ANGL)=33.259 | | E(DIHE)=8.746 E(IMPR)=11.657 E(VDW )=42.957 E(ELEC)=62.500 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2055.884 E(kin)=8400.370 temperature=476.526 | | Etotal =-10456.255 grad(E)=34.553 E(BOND)=2668.669 E(ANGL)=2325.978 | | E(DIHE)=2902.397 E(IMPR)=275.939 E(VDW )=394.255 E(ELEC)=-19123.541 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=80.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.923 E(kin)=57.008 temperature=3.234 | | Etotal =126.029 grad(E)=0.308 E(BOND)=44.638 E(ANGL)=43.820 | | E(DIHE)=14.275 E(IMPR)=12.494 E(VDW )=48.379 E(ELEC)=81.490 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=9.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2311.095 E(kin)=8329.596 temperature=472.511 | | Etotal =-10640.691 grad(E)=34.178 E(BOND)=2599.324 E(ANGL)=2343.495 | | E(DIHE)=2911.325 E(IMPR)=277.860 E(VDW )=398.492 E(ELEC)=-19252.109 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=67.548 | | 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)=-2256.150 E(kin)=8392.383 temperature=476.073 | | Etotal =-10648.533 grad(E)=34.304 E(BOND)=2645.499 E(ANGL)=2314.617 | | E(DIHE)=2905.430 E(IMPR)=262.750 E(VDW )=436.669 E(ELEC)=-19308.262 | | E(HARM)=0.000 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=72.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.576 E(kin)=56.259 temperature=3.191 | | Etotal =55.885 grad(E)=0.233 E(BOND)=38.538 E(ANGL)=27.470 | | E(DIHE)=12.785 E(IMPR)=9.946 E(VDW )=28.633 E(ELEC)=27.102 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2122.639 E(kin)=8397.708 temperature=476.375 | | Etotal =-10520.347 grad(E)=34.470 E(BOND)=2660.945 E(ANGL)=2322.191 | | E(DIHE)=2903.408 E(IMPR)=271.542 E(VDW )=408.393 E(ELEC)=-19185.115 | | E(HARM)=0.000 E(CDIH)=20.460 E(NCS )=0.000 E(NOE )=77.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.476 E(kin)=56.885 temperature=3.227 | | Etotal =140.875 grad(E)=0.309 E(BOND)=44.076 E(ANGL)=39.501 | | E(DIHE)=13.870 E(IMPR)=13.255 E(VDW )=47.259 E(ELEC)=110.701 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=8.880 | | 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 684401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2156.753 E(kin)=8307.162 temperature=471.238 | | Etotal =-10463.916 grad(E)=34.656 E(BOND)=2668.447 E(ANGL)=2326.444 | | E(DIHE)=2909.752 E(IMPR)=268.187 E(VDW )=442.369 E(ELEC)=-19182.367 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=81.638 | | 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)=-2229.137 E(kin)=8354.732 temperature=473.937 | | Etotal =-10583.869 grad(E)=34.301 E(BOND)=2644.326 E(ANGL)=2337.813 | | E(DIHE)=2907.100 E(IMPR)=275.731 E(VDW )=412.184 E(ELEC)=-19256.327 | | E(HARM)=0.000 E(CDIH)=19.693 E(NCS )=0.000 E(NOE )=75.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.281 E(kin)=54.667 temperature=3.101 | | Etotal =60.737 grad(E)=0.272 E(BOND)=43.308 E(ANGL)=34.027 | | E(DIHE)=14.487 E(IMPR)=5.414 E(VDW )=19.979 E(ELEC)=42.209 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=14.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2149.264 E(kin)=8386.964 temperature=475.765 | | Etotal =-10536.228 grad(E)=34.428 E(BOND)=2656.790 E(ANGL)=2326.096 | | E(DIHE)=2904.331 E(IMPR)=272.590 E(VDW )=409.341 E(ELEC)=-19202.918 | | E(HARM)=0.000 E(CDIH)=20.268 E(NCS )=0.000 E(NOE )=77.274 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.873 E(kin)=59.332 temperature=3.366 | | Etotal =128.698 grad(E)=0.309 E(BOND)=44.472 E(ANGL)=38.800 | | E(DIHE)=14.117 E(IMPR)=11.933 E(VDW )=42.161 E(ELEC)=102.894 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=10.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.03337 0.00326 -0.02019 ang. mom. [amu A/ps] :-173889.16605 132317.28124-292746.32247 kin. ener. [Kcal/mol] : 0.54120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2376.013 E(kin)=7964.199 temperature=451.783 | | Etotal =-10340.213 grad(E)=34.306 E(BOND)=2622.733 E(ANGL)=2388.587 | | E(DIHE)=2909.752 E(IMPR)=375.462 E(VDW )=442.369 E(ELEC)=-19182.367 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=81.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 683827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3006.730 E(kin)=7929.053 temperature=449.789 | | Etotal =-10935.783 grad(E)=33.717 E(BOND)=2611.921 E(ANGL)=2194.323 | | E(DIHE)=2907.924 E(IMPR)=305.066 E(VDW )=436.330 E(ELEC)=-19466.787 | | E(HARM)=0.000 E(CDIH)=16.940 E(NCS )=0.000 E(NOE )=58.500 | | 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)=-2757.129 E(kin)=8009.628 temperature=454.360 | | Etotal =-10766.757 grad(E)=33.709 E(BOND)=2622.473 E(ANGL)=2222.528 | | E(DIHE)=2908.090 E(IMPR)=322.013 E(VDW )=404.822 E(ELEC)=-19339.488 | | E(HARM)=0.000 E(CDIH)=18.022 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)=192.083 E(kin)=60.548 temperature=3.435 | | Etotal =170.288 grad(E)=0.357 E(BOND)=48.978 E(ANGL)=59.860 | | E(DIHE)=5.726 E(IMPR)=16.280 E(VDW )=26.996 E(ELEC)=103.060 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=14.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3186.683 E(kin)=7861.289 temperature=445.945 | | Etotal =-11047.972 grad(E)=33.899 E(BOND)=2677.801 E(ANGL)=2180.281 | | E(DIHE)=2880.163 E(IMPR)=285.512 E(VDW )=599.117 E(ELEC)=-19766.037 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=75.341 | | 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)=-3107.298 E(kin)=7954.893 temperature=451.255 | | Etotal =-11062.191 grad(E)=33.344 E(BOND)=2586.637 E(ANGL)=2152.002 | | E(DIHE)=2880.406 E(IMPR)=290.608 E(VDW )=510.448 E(ELEC)=-19572.026 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=69.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.573 E(kin)=60.365 temperature=3.424 | | Etotal =72.457 grad(E)=0.404 E(BOND)=42.828 E(ANGL)=42.500 | | E(DIHE)=12.772 E(IMPR)=14.369 E(VDW )=60.094 E(ELEC)=96.535 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=9.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2932.213 E(kin)=7982.261 temperature=452.808 | | Etotal =-10914.474 grad(E)=33.526 E(BOND)=2604.555 E(ANGL)=2187.265 | | E(DIHE)=2894.248 E(IMPR)=306.310 E(VDW )=457.635 E(ELEC)=-19455.757 | | E(HARM)=0.000 E(CDIH)=19.000 E(NCS )=0.000 E(NOE )=72.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.130 E(kin)=66.363 temperature=3.765 | | Etotal =197.343 grad(E)=0.423 E(BOND)=49.372 E(ANGL)=62.755 | | E(DIHE)=17.016 E(IMPR)=21.962 E(VDW )=70.422 E(ELEC)=153.260 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=12.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3303.011 E(kin)=7863.884 temperature=446.092 | | Etotal =-11166.895 grad(E)=33.422 E(BOND)=2613.097 E(ANGL)=2160.505 | | E(DIHE)=2902.766 E(IMPR)=299.121 E(VDW )=456.457 E(ELEC)=-19680.267 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=67.576 | | 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)=-3177.919 E(kin)=7947.251 temperature=450.822 | | Etotal =-11125.170 grad(E)=33.284 E(BOND)=2574.338 E(ANGL)=2153.646 | | E(DIHE)=2906.505 E(IMPR)=285.536 E(VDW )=596.194 E(ELEC)=-19726.280 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=67.159 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.409 E(kin)=63.146 temperature=3.582 | | Etotal =94.769 grad(E)=0.357 E(BOND)=33.824 E(ANGL)=47.680 | | E(DIHE)=12.951 E(IMPR)=8.713 E(VDW )=64.085 E(ELEC)=37.748 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=13.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3014.115 E(kin)=7970.591 temperature=452.146 | | Etotal =-10984.706 grad(E)=33.446 E(BOND)=2594.483 E(ANGL)=2176.059 | | E(DIHE)=2898.334 E(IMPR)=299.386 E(VDW )=503.821 E(ELEC)=-19545.932 | | E(HARM)=0.000 E(CDIH)=18.578 E(NCS )=0.000 E(NOE )=70.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.367 E(kin)=67.361 temperature=3.821 | | Etotal =197.032 grad(E)=0.418 E(BOND)=47.004 E(ANGL)=60.286 | | E(DIHE)=16.803 E(IMPR)=21.042 E(VDW )=94.559 E(ELEC)=179.992 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=12.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3276.203 E(kin)=7965.989 temperature=451.885 | | Etotal =-11242.192 grad(E)=32.772 E(BOND)=2533.475 E(ANGL)=2096.354 | | E(DIHE)=2907.770 E(IMPR)=285.773 E(VDW )=463.978 E(ELEC)=-19610.636 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=64.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3280.209 E(kin)=7930.176 temperature=449.853 | | Etotal =-11210.384 grad(E)=33.063 E(BOND)=2541.078 E(ANGL)=2127.524 | | E(DIHE)=2885.442 E(IMPR)=288.596 E(VDW )=424.291 E(ELEC)=-19572.432 | | E(HARM)=0.000 E(CDIH)=19.240 E(NCS )=0.000 E(NOE )=75.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.901 E(kin)=45.509 temperature=2.582 | | Etotal =49.079 grad(E)=0.366 E(BOND)=32.551 E(ANGL)=36.135 | | E(DIHE)=7.860 E(IMPR)=9.551 E(VDW )=17.911 E(ELEC)=44.204 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=7.540 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3080.639 E(kin)=7960.487 temperature=451.572 | | Etotal =-11041.126 grad(E)=33.350 E(BOND)=2581.132 E(ANGL)=2163.925 | | E(DIHE)=2895.111 E(IMPR)=296.688 E(VDW )=483.939 E(ELEC)=-19552.557 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=71.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=222.330 E(kin)=65.017 temperature=3.688 | | Etotal =198.161 grad(E)=0.438 E(BOND)=49.565 E(ANGL)=59.110 | | E(DIHE)=16.073 E(IMPR)=19.409 E(VDW )=89.287 E(ELEC)=157.854 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=11.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00419 0.06048 0.02384 ang. mom. [amu A/ps] : 31045.50171-168637.83744-231101.05131 kin. ener. [Kcal/mol] : 1.49943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3482.683 E(kin)=7633.382 temperature=433.017 | | Etotal =-11116.065 grad(E)=32.457 E(BOND)=2488.637 E(ANGL)=2153.010 | | E(DIHE)=2907.770 E(IMPR)=400.082 E(VDW )=463.978 E(ELEC)=-19610.636 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=64.077 | | 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 688854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3997.951 E(kin)=7507.348 temperature=425.867 | | Etotal =-11505.300 grad(E)=32.429 E(BOND)=2480.112 E(ANGL)=2021.480 | | E(DIHE)=2913.607 E(IMPR)=318.660 E(VDW )=507.726 E(ELEC)=-19850.457 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=84.448 | | 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)=-3849.374 E(kin)=7553.614 temperature=428.492 | | Etotal =-11402.988 grad(E)=32.509 E(BOND)=2454.387 E(ANGL)=2068.245 | | E(DIHE)=2897.151 E(IMPR)=336.466 E(VDW )=434.637 E(ELEC)=-19691.295 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=79.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.246 E(kin)=62.150 temperature=3.526 | | Etotal =125.148 grad(E)=0.303 E(BOND)=43.573 E(ANGL)=30.610 | | E(DIHE)=13.549 E(IMPR)=29.379 E(VDW )=74.660 E(ELEC)=108.454 | | E(HARM)=0.000 E(CDIH)=4.920 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 688783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4057.225 E(kin)=7532.005 temperature=427.266 | | Etotal =-11589.231 grad(E)=32.168 E(BOND)=2440.390 E(ANGL)=2018.620 | | E(DIHE)=2873.982 E(IMPR)=298.723 E(VDW )=546.146 E(ELEC)=-19858.323 | | E(HARM)=0.000 E(CDIH)=22.142 E(NCS )=0.000 E(NOE )=69.090 | | 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)=-4076.190 E(kin)=7499.998 temperature=425.450 | | Etotal =-11576.188 grad(E)=32.284 E(BOND)=2432.052 E(ANGL)=2075.759 | | E(DIHE)=2894.105 E(IMPR)=296.613 E(VDW )=469.869 E(ELEC)=-19828.161 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=67.369 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.425 E(kin)=53.235 temperature=3.020 | | Etotal =57.642 grad(E)=0.171 E(BOND)=35.420 E(ANGL)=41.675 | | E(DIHE)=12.619 E(IMPR)=14.205 E(VDW )=26.055 E(ELEC)=31.310 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=10.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3962.782 E(kin)=7526.806 temperature=426.971 | | Etotal =-11489.588 grad(E)=32.396 E(BOND)=2443.220 E(ANGL)=2072.002 | | E(DIHE)=2895.628 E(IMPR)=316.539 E(VDW )=452.253 E(ELEC)=-19759.728 | | E(HARM)=0.000 E(CDIH)=17.128 E(NCS )=0.000 E(NOE )=73.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.083 E(kin)=63.773 temperature=3.618 | | Etotal =130.353 grad(E)=0.270 E(BOND)=41.247 E(ANGL)=36.756 | | E(DIHE)=13.181 E(IMPR)=30.488 E(VDW )=58.625 E(ELEC)=105.140 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=10.990 | | 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 690346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4221.931 E(kin)=7527.799 temperature=427.027 | | Etotal =-11749.730 grad(E)=31.695 E(BOND)=2371.437 E(ANGL)=2035.807 | | E(DIHE)=2892.909 E(IMPR)=297.465 E(VDW )=520.147 E(ELEC)=-19951.739 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=66.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4158.572 E(kin)=7511.112 temperature=426.081 | | Etotal =-11669.684 grad(E)=32.167 E(BOND)=2423.376 E(ANGL)=2046.090 | | E(DIHE)=2873.730 E(IMPR)=297.985 E(VDW )=550.096 E(ELEC)=-19949.310 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=69.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.720 E(kin)=40.742 temperature=2.311 | | Etotal =56.218 grad(E)=0.219 E(BOND)=43.095 E(ANGL)=25.443 | | E(DIHE)=8.065 E(IMPR)=8.243 E(VDW )=26.665 E(ELEC)=60.938 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4028.045 E(kin)=7521.575 temperature=426.674 | | Etotal =-11549.620 grad(E)=32.320 E(BOND)=2436.605 E(ANGL)=2063.365 | | E(DIHE)=2888.329 E(IMPR)=310.355 E(VDW )=484.867 E(ELEC)=-19822.922 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=72.102 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.201 E(kin)=57.614 temperature=3.268 | | Etotal =139.961 grad(E)=0.276 E(BOND)=42.904 E(ANGL)=35.576 | | E(DIHE)=15.623 E(IMPR)=26.811 E(VDW )=68.232 E(ELEC)=128.819 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4295.332 E(kin)=7459.280 temperature=423.141 | | Etotal =-11754.613 grad(E)=31.963 E(BOND)=2431.903 E(ANGL)=2028.017 | | E(DIHE)=2903.378 E(IMPR)=281.515 E(VDW )=493.389 E(ELEC)=-19985.099 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=75.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4226.833 E(kin)=7500.805 temperature=425.496 | | Etotal =-11727.638 grad(E)=32.093 E(BOND)=2409.568 E(ANGL)=2064.833 | | E(DIHE)=2890.847 E(IMPR)=286.316 E(VDW )=492.393 E(ELEC)=-19963.750 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=75.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.357 E(kin)=51.147 temperature=2.901 | | Etotal =59.627 grad(E)=0.307 E(BOND)=52.217 E(ANGL)=38.706 | | E(DIHE)=11.634 E(IMPR)=12.190 E(VDW )=26.154 E(ELEC)=34.393 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=5.027 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4077.742 E(kin)=7516.382 temperature=426.380 | | Etotal =-11594.124 grad(E)=32.263 E(BOND)=2429.846 E(ANGL)=2063.732 | | E(DIHE)=2888.959 E(IMPR)=304.345 E(VDW )=486.749 E(ELEC)=-19858.129 | | E(HARM)=0.000 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=72.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.486 E(kin)=56.784 temperature=3.221 | | Etotal =146.706 grad(E)=0.301 E(BOND)=46.897 E(ANGL)=36.390 | | E(DIHE)=14.767 E(IMPR)=26.165 E(VDW )=60.608 E(ELEC)=128.297 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.03055 -0.04103 -0.03390 ang. mom. [amu A/ps] : -95521.73355 176107.83696 231205.86902 kin. ener. [Kcal/mol] : 1.33052 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4500.125 E(kin)=7124.965 temperature=404.176 | | Etotal =-11625.090 grad(E)=31.779 E(BOND)=2393.625 E(ANGL)=2083.211 | | E(DIHE)=2903.378 E(IMPR)=394.120 E(VDW )=493.389 E(ELEC)=-19985.099 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=75.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5041.796 E(kin)=7152.618 temperature=405.745 | | Etotal =-12194.414 grad(E)=30.793 E(BOND)=2324.677 E(ANGL)=1873.579 | | E(DIHE)=2869.818 E(IMPR)=321.853 E(VDW )=509.846 E(ELEC)=-20167.400 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=55.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4888.014 E(kin)=7118.307 temperature=403.798 | | Etotal =-12006.321 grad(E)=31.467 E(BOND)=2350.721 E(ANGL)=1963.311 | | E(DIHE)=2872.877 E(IMPR)=327.193 E(VDW )=492.740 E(ELEC)=-20098.673 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=67.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.095 E(kin)=76.169 temperature=4.321 | | Etotal =111.563 grad(E)=0.349 E(BOND)=50.110 E(ANGL)=42.855 | | E(DIHE)=12.247 E(IMPR)=14.004 E(VDW )=22.207 E(ELEC)=41.543 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5327.511 E(kin)=7055.879 temperature=400.257 | | Etotal =-12383.390 grad(E)=30.945 E(BOND)=2351.329 E(ANGL)=1854.403 | | E(DIHE)=2886.354 E(IMPR)=297.828 E(VDW )=658.236 E(ELEC)=-20517.866 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=76.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5234.110 E(kin)=7085.192 temperature=401.920 | | Etotal =-12319.303 grad(E)=31.079 E(BOND)=2322.318 E(ANGL)=1889.166 | | E(DIHE)=2868.026 E(IMPR)=317.634 E(VDW )=598.758 E(ELEC)=-20403.652 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=71.779 | | 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)=82.390 E(kin)=48.195 temperature=2.734 | | Etotal =74.242 grad(E)=0.310 E(BOND)=34.380 E(ANGL)=27.493 | | E(DIHE)=8.655 E(IMPR)=11.967 E(VDW )=47.102 E(ELEC)=83.853 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5061.062 E(kin)=7101.749 temperature=402.859 | | Etotal =-12162.812 grad(E)=31.273 E(BOND)=2336.519 E(ANGL)=1926.239 | | E(DIHE)=2870.452 E(IMPR)=322.413 E(VDW )=545.749 E(ELEC)=-20251.163 | | E(HARM)=0.000 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=69.782 | | 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 100 steps ----------------------- | E(kin)+E(total)=212.632 E(kin)=65.851 temperature=3.736 | | Etotal =182.944 grad(E)=0.383 E(BOND)=45.257 E(ANGL)=51.678 | | E(DIHE)=10.878 E(IMPR)=13.875 E(VDW )=64.543 E(ELEC)=166.228 | | E(HARM)=0.000 E(CDIH)=5.124 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 | ------------------------------------------------------------------------------- NBONDS: found 694177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5310.326 E(kin)=7034.116 temperature=399.022 | | Etotal =-12344.442 grad(E)=31.244 E(BOND)=2286.610 E(ANGL)=1892.949 | | E(DIHE)=2872.378 E(IMPR)=323.615 E(VDW )=482.390 E(ELEC)=-20287.304 | | E(HARM)=0.000 E(CDIH)=18.804 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.865 E(kin)=7049.311 temperature=399.884 | | Etotal =-12403.176 grad(E)=30.938 E(BOND)=2300.964 E(ANGL)=1887.905 | | E(DIHE)=2880.334 E(IMPR)=313.572 E(VDW )=571.836 E(ELEC)=-20443.476 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=71.367 | | 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)=31.179 E(kin)=44.500 temperature=2.524 | | Etotal =54.906 grad(E)=0.326 E(BOND)=29.049 E(ANGL)=27.214 | | E(DIHE)=8.654 E(IMPR)=10.356 E(VDW )=58.660 E(ELEC)=75.101 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5158.663 E(kin)=7084.270 temperature=401.868 | | Etotal =-12242.933 grad(E)=31.161 E(BOND)=2324.667 E(ANGL)=1913.461 | | E(DIHE)=2873.746 E(IMPR)=319.466 E(VDW )=554.445 E(ELEC)=-20315.267 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=70.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.525 E(kin)=64.514 temperature=3.660 | | Etotal =190.147 grad(E)=0.397 E(BOND)=43.905 E(ANGL)=48.516 | | E(DIHE)=11.205 E(IMPR)=13.471 E(VDW )=63.839 E(ELEC)=168.879 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5291.756 E(kin)=6992.761 temperature=396.677 | | Etotal =-12284.517 grad(E)=31.413 E(BOND)=2320.600 E(ANGL)=1908.719 | | E(DIHE)=2869.706 E(IMPR)=334.373 E(VDW )=574.324 E(ELEC)=-20367.192 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=64.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5304.361 E(kin)=7048.877 temperature=399.860 | | Etotal =-12353.238 grad(E)=30.990 E(BOND)=2302.020 E(ANGL)=1867.094 | | E(DIHE)=2875.431 E(IMPR)=320.072 E(VDW )=514.364 E(ELEC)=-20317.695 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=69.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.183 E(kin)=39.650 temperature=2.249 | | Etotal =42.157 grad(E)=0.267 E(BOND)=27.267 E(ANGL)=30.699 | | E(DIHE)=7.491 E(IMPR)=11.460 E(VDW )=43.365 E(ELEC)=45.257 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5195.088 E(kin)=7075.422 temperature=401.366 | | Etotal =-12270.509 grad(E)=31.118 E(BOND)=2319.006 E(ANGL)=1901.869 | | E(DIHE)=2874.167 E(IMPR)=319.618 E(VDW )=544.425 E(ELEC)=-20315.874 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=70.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.938 E(kin)=61.233 temperature=3.474 | | Etotal =172.750 grad(E)=0.376 E(BOND)=41.567 E(ANGL)=49.031 | | E(DIHE)=10.427 E(IMPR)=13.000 E(VDW )=61.870 E(ELEC)=147.997 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=7.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.01529 0.00122 -0.01181 ang. mom. [amu A/ps] : -51321.83131 302346.09141 277117.49913 kin. ener. [Kcal/mol] : 0.13249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5476.703 E(kin)=6658.956 temperature=377.741 | | Etotal =-12135.659 grad(E)=31.273 E(BOND)=2281.712 E(ANGL)=1962.716 | | E(DIHE)=2869.706 E(IMPR)=468.122 E(VDW )=574.324 E(ELEC)=-20367.192 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=64.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6044.370 E(kin)=6695.305 temperature=379.803 | | Etotal =-12739.674 grad(E)=30.097 E(BOND)=2159.920 E(ANGL)=1803.751 | | E(DIHE)=2889.494 E(IMPR)=307.718 E(VDW )=541.613 E(ELEC)=-20525.501 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=65.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5864.747 E(kin)=6680.195 temperature=378.946 | | Etotal =-12544.942 grad(E)=30.457 E(BOND)=2230.652 E(ANGL)=1837.993 | | E(DIHE)=2882.465 E(IMPR)=358.481 E(VDW )=547.002 E(ELEC)=-20483.187 | | E(HARM)=0.000 E(CDIH)=16.443 E(NCS )=0.000 E(NOE )=65.210 | | 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)=170.642 E(kin)=53.877 temperature=3.056 | | Etotal =132.257 grad(E)=0.252 E(BOND)=36.741 E(ANGL)=45.485 | | E(DIHE)=7.134 E(IMPR)=30.471 E(VDW )=28.124 E(ELEC)=42.116 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=7.734 | | 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 698145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6127.464 E(kin)=6619.408 temperature=375.497 | | Etotal =-12746.872 grad(E)=30.278 E(BOND)=2185.536 E(ANGL)=1819.057 | | E(DIHE)=2872.187 E(IMPR)=320.091 E(VDW )=518.220 E(ELEC)=-20559.667 | | E(HARM)=0.000 E(CDIH)=22.441 E(NCS )=0.000 E(NOE )=75.263 | | 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)=-6095.863 E(kin)=6619.153 temperature=375.483 | | Etotal =-12715.016 grad(E)=30.235 E(BOND)=2204.174 E(ANGL)=1809.137 | | E(DIHE)=2880.201 E(IMPR)=317.724 E(VDW )=511.928 E(ELEC)=-20528.920 | | E(HARM)=0.000 E(CDIH)=15.970 E(NCS )=0.000 E(NOE )=74.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.354 E(kin)=37.066 temperature=2.103 | | Etotal =53.024 grad(E)=0.132 E(BOND)=33.868 E(ANGL)=15.156 | | E(DIHE)=4.652 E(IMPR)=9.671 E(VDW )=25.814 E(ELEC)=24.529 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=8.836 | | 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)=-5980.305 E(kin)=6649.674 temperature=377.214 | | Etotal =-12629.979 grad(E)=30.346 E(BOND)=2217.413 E(ANGL)=1823.565 | | E(DIHE)=2881.333 E(IMPR)=338.102 E(VDW )=529.465 E(ELEC)=-20506.053 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=69.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.735 E(kin)=55.406 temperature=3.143 | | Etotal =131.845 grad(E)=0.230 E(BOND)=37.733 E(ANGL)=36.844 | | E(DIHE)=6.127 E(IMPR)=30.435 E(VDW )=32.190 E(ELEC)=41.359 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=9.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6401.562 E(kin)=6603.309 temperature=374.584 | | Etotal =-13004.871 grad(E)=29.696 E(BOND)=2172.115 E(ANGL)=1799.854 | | E(DIHE)=2876.004 E(IMPR)=311.843 E(VDW )=713.975 E(ELEC)=-20969.451 | | E(HARM)=0.000 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=77.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6319.552 E(kin)=6643.834 temperature=376.883 | | Etotal =-12963.386 grad(E)=29.983 E(BOND)=2196.688 E(ANGL)=1778.146 | | E(DIHE)=2878.884 E(IMPR)=307.961 E(VDW )=619.313 E(ELEC)=-20826.525 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=66.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.368 E(kin)=44.342 temperature=2.515 | | Etotal =91.705 grad(E)=0.242 E(BOND)=29.342 E(ANGL)=25.205 | | E(DIHE)=9.364 E(IMPR)=11.304 E(VDW )=59.588 E(ELEC)=124.674 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=7.385 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6093.387 E(kin)=6647.727 temperature=377.104 | | Etotal =-12741.114 grad(E)=30.225 E(BOND)=2210.505 E(ANGL)=1808.425 | | E(DIHE)=2880.516 E(IMPR)=328.055 E(VDW )=559.414 E(ELEC)=-20612.877 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=68.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.029 E(kin)=52.053 temperature=2.953 | | Etotal =197.722 grad(E)=0.290 E(BOND)=36.491 E(ANGL)=39.688 | | E(DIHE)=7.456 E(IMPR)=29.360 E(VDW )=60.567 E(ELEC)=170.717 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=9.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6454.597 E(kin)=6619.722 temperature=375.515 | | Etotal =-13074.319 grad(E)=29.630 E(BOND)=2191.515 E(ANGL)=1746.842 | | E(DIHE)=2892.556 E(IMPR)=318.975 E(VDW )=590.110 E(ELEC)=-20903.206 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=71.576 | | 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)=-6406.033 E(kin)=6617.552 temperature=375.392 | | Etotal =-13023.585 grad(E)=29.844 E(BOND)=2181.152 E(ANGL)=1780.709 | | E(DIHE)=2883.721 E(IMPR)=307.638 E(VDW )=644.028 E(ELEC)=-20905.902 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=70.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.348 E(kin)=35.236 temperature=1.999 | | Etotal =49.950 grad(E)=0.192 E(BOND)=30.926 E(ANGL)=30.200 | | E(DIHE)=11.690 E(IMPR)=12.487 E(VDW )=26.375 E(ELEC)=28.715 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=7.601 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6171.549 E(kin)=6640.183 temperature=376.676 | | Etotal =-12811.732 grad(E)=30.130 E(BOND)=2203.166 E(ANGL)=1801.496 | | E(DIHE)=2881.318 E(IMPR)=322.951 E(VDW )=580.568 E(ELEC)=-20686.134 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=69.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.376 E(kin)=50.133 temperature=2.844 | | Etotal =211.908 grad(E)=0.315 E(BOND)=37.408 E(ANGL)=39.413 | | E(DIHE)=8.820 E(IMPR)=27.634 E(VDW )=65.326 E(ELEC)=195.355 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=8.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00087 0.04256 0.04307 ang. mom. [amu A/ps] : 402514.01592 -33466.89565 -88206.68823 kin. ener. [Kcal/mol] : 1.29602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6832.987 E(kin)=6100.501 temperature=346.062 | | Etotal =-12933.488 grad(E)=29.585 E(BOND)=2157.539 E(ANGL)=1794.059 | | E(DIHE)=2892.556 E(IMPR)=446.565 E(VDW )=590.110 E(ELEC)=-20903.206 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=71.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7188.223 E(kin)=6123.324 temperature=347.356 | | Etotal =-13311.547 grad(E)=29.312 E(BOND)=2176.289 E(ANGL)=1712.518 | | E(DIHE)=2852.865 E(IMPR)=323.977 E(VDW )=688.243 E(ELEC)=-21148.036 | | E(HARM)=0.000 E(CDIH)=16.351 E(NCS )=0.000 E(NOE )=66.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7067.379 E(kin)=6214.218 temperature=352.512 | | Etotal =-13281.597 grad(E)=29.158 E(BOND)=2125.631 E(ANGL)=1719.759 | | E(DIHE)=2878.480 E(IMPR)=327.961 E(VDW )=624.727 E(ELEC)=-21044.722 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=70.804 | | 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)=122.231 E(kin)=52.339 temperature=2.969 | | Etotal =104.078 grad(E)=0.216 E(BOND)=38.813 E(ANGL)=22.722 | | E(DIHE)=11.284 E(IMPR)=28.640 E(VDW )=32.548 E(ELEC)=76.376 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7338.648 E(kin)=6144.634 temperature=348.565 | | Etotal =-13483.282 grad(E)=28.829 E(BOND)=2148.621 E(ANGL)=1649.571 | | E(DIHE)=2851.354 E(IMPR)=315.761 E(VDW )=697.064 E(ELEC)=-21242.486 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=82.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7244.355 E(kin)=6188.191 temperature=351.036 | | Etotal =-13432.546 grad(E)=28.907 E(BOND)=2104.048 E(ANGL)=1675.168 | | E(DIHE)=2868.076 E(IMPR)=309.069 E(VDW )=671.905 E(ELEC)=-21141.927 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=67.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.226 E(kin)=35.915 temperature=2.037 | | Etotal =63.497 grad(E)=0.244 E(BOND)=36.211 E(ANGL)=16.466 | | E(DIHE)=10.029 E(IMPR)=12.468 E(VDW )=21.097 E(ELEC)=46.881 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=6.240 | | 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)=-7155.867 E(kin)=6201.204 temperature=351.774 | | Etotal =-13357.071 grad(E)=29.033 E(BOND)=2114.840 E(ANGL)=1697.464 | | E(DIHE)=2873.278 E(IMPR)=318.515 E(VDW )=648.316 E(ELEC)=-21093.325 | | E(HARM)=0.000 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=69.210 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.499 E(kin)=46.733 temperature=2.651 | | Etotal =114.580 grad(E)=0.262 E(BOND)=39.055 E(ANGL)=29.846 | | E(DIHE)=11.875 E(IMPR)=24.022 E(VDW )=36.176 E(ELEC)=79.861 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=5.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7389.129 E(kin)=6183.433 temperature=350.766 | | Etotal =-13572.563 grad(E)=28.805 E(BOND)=2076.364 E(ANGL)=1653.891 | | E(DIHE)=2856.768 E(IMPR)=318.026 E(VDW )=741.341 E(ELEC)=-21308.235 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=69.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7362.482 E(kin)=6177.177 temperature=350.411 | | Etotal =-13539.659 grad(E)=28.815 E(BOND)=2100.410 E(ANGL)=1675.537 | | E(DIHE)=2864.008 E(IMPR)=298.694 E(VDW )=770.287 E(ELEC)=-21338.005 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=72.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.032 E(kin)=31.511 temperature=1.787 | | Etotal =42.001 grad(E)=0.143 E(BOND)=33.618 E(ANGL)=25.827 | | E(DIHE)=6.360 E(IMPR)=10.568 E(VDW )=22.477 E(ELEC)=50.673 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7224.739 E(kin)=6193.195 temperature=351.320 | | Etotal =-13417.934 grad(E)=28.960 E(BOND)=2110.030 E(ANGL)=1690.155 | | E(DIHE)=2870.188 E(IMPR)=311.908 E(VDW )=688.973 E(ELEC)=-21174.885 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=70.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.276 E(kin)=43.763 temperature=2.483 | | Etotal =129.417 grad(E)=0.251 E(BOND)=37.946 E(ANGL)=30.382 | | E(DIHE)=11.251 E(IMPR)=22.567 E(VDW )=65.931 E(ELEC)=135.690 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=6.515 | | 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 710802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7413.064 E(kin)=6231.219 temperature=353.477 | | Etotal =-13644.283 grad(E)=28.648 E(BOND)=2089.324 E(ANGL)=1638.208 | | E(DIHE)=2879.470 E(IMPR)=318.606 E(VDW )=843.004 E(ELEC)=-21489.807 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=67.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7396.963 E(kin)=6174.028 temperature=350.232 | | Etotal =-13570.990 grad(E)=28.790 E(BOND)=2092.321 E(ANGL)=1683.145 | | E(DIHE)=2879.631 E(IMPR)=322.251 E(VDW )=783.274 E(ELEC)=-21412.282 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=65.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.014 E(kin)=24.467 temperature=1.388 | | Etotal =27.858 grad(E)=0.127 E(BOND)=34.937 E(ANGL)=24.645 | | E(DIHE)=6.874 E(IMPR)=10.263 E(VDW )=38.482 E(ELEC)=60.446 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7267.795 E(kin)=6188.403 temperature=351.048 | | Etotal =-13456.198 grad(E)=28.917 E(BOND)=2105.603 E(ANGL)=1688.402 | | E(DIHE)=2872.549 E(IMPR)=314.493 E(VDW )=712.548 E(ELEC)=-21234.234 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=69.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.655 E(kin)=40.681 temperature=2.308 | | Etotal =130.951 grad(E)=0.238 E(BOND)=37.998 E(ANGL)=29.212 | | E(DIHE)=11.112 E(IMPR)=20.696 E(VDW )=72.785 E(ELEC)=159.026 | | E(HARM)=0.000 E(CDIH)=4.270 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00430 -0.01280 0.02843 ang. mom. [amu A/ps] : -51316.22373 78973.04493 193299.41316 kin. ener. [Kcal/mol] : 0.35013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7783.865 E(kin)=5720.378 temperature=324.498 | | Etotal =-13504.243 grad(E)=28.692 E(BOND)=2054.295 E(ANGL)=1685.835 | | E(DIHE)=2879.470 E(IMPR)=446.048 E(VDW )=843.004 E(ELEC)=-21489.807 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=67.035 | | 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 713571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8362.403 E(kin)=5839.579 temperature=331.260 | | Etotal =-14201.982 grad(E)=27.318 E(BOND)=1971.840 E(ANGL)=1537.269 | | E(DIHE)=2870.672 E(IMPR)=299.032 E(VDW )=802.865 E(ELEC)=-21776.751 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=77.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8136.524 E(kin)=5802.121 temperature=329.135 | | Etotal =-13938.644 grad(E)=28.065 E(BOND)=1999.184 E(ANGL)=1610.591 | | E(DIHE)=2880.180 E(IMPR)=328.231 E(VDW )=784.572 E(ELEC)=-21624.918 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=68.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.562 E(kin)=60.146 temperature=3.412 | | Etotal =163.673 grad(E)=0.377 E(BOND)=44.889 E(ANGL)=46.259 | | E(DIHE)=8.973 E(IMPR)=30.495 E(VDW )=19.139 E(ELEC)=77.570 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8522.574 E(kin)=5716.986 temperature=324.306 | | Etotal =-14239.560 grad(E)=27.380 E(BOND)=2004.614 E(ANGL)=1539.093 | | E(DIHE)=2857.638 E(IMPR)=291.026 E(VDW )=909.798 E(ELEC)=-21930.727 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=77.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8485.512 E(kin)=5745.723 temperature=325.936 | | Etotal =-14231.235 grad(E)=27.651 E(BOND)=1971.354 E(ANGL)=1557.743 | | E(DIHE)=2872.950 E(IMPR)=299.322 E(VDW )=882.361 E(ELEC)=-21902.875 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=70.688 | | 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)=47.486 E(kin)=41.678 temperature=2.364 | | Etotal =50.667 grad(E)=0.353 E(BOND)=33.724 E(ANGL)=29.028 | | E(DIHE)=11.224 E(IMPR)=14.071 E(VDW )=34.716 E(ELEC)=59.107 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8311.018 E(kin)=5773.922 temperature=327.536 | | Etotal =-14084.940 grad(E)=27.858 E(BOND)=1985.269 E(ANGL)=1584.167 | | E(DIHE)=2876.565 E(IMPR)=313.776 E(VDW )=833.466 E(ELEC)=-21763.897 | | E(HARM)=0.000 E(CDIH)=16.170 E(NCS )=0.000 E(NOE )=69.543 | | 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 100 steps ----------------------- | E(kin)+E(total)=219.636 E(kin)=58.928 temperature=3.343 | | Etotal =189.948 grad(E)=0.420 E(BOND)=42.069 E(ANGL)=46.792 | | E(DIHE)=10.785 E(IMPR)=27.801 E(VDW )=56.360 E(ELEC)=155.146 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=5.379 | | 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 716643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8573.720 E(kin)=5776.795 temperature=327.699 | | Etotal =-14350.515 grad(E)=27.307 E(BOND)=1942.090 E(ANGL)=1545.873 | | E(DIHE)=2878.697 E(IMPR)=296.797 E(VDW )=835.900 E(ELEC)=-21934.584 | | E(HARM)=0.000 E(CDIH)=20.556 E(NCS )=0.000 E(NOE )=64.157 | | 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)=-8533.634 E(kin)=5737.874 temperature=325.491 | | Etotal =-14271.508 grad(E)=27.585 E(BOND)=1960.434 E(ANGL)=1563.190 | | E(DIHE)=2875.550 E(IMPR)=291.809 E(VDW )=868.610 E(ELEC)=-21913.406 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=68.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.742 E(kin)=36.296 temperature=2.059 | | Etotal =43.598 grad(E)=0.222 E(BOND)=31.142 E(ANGL)=25.060 | | E(DIHE)=10.821 E(IMPR)=10.446 E(VDW )=16.311 E(ELEC)=29.125 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8385.223 E(kin)=5761.906 temperature=326.854 | | Etotal =-14147.129 grad(E)=27.767 E(BOND)=1976.990 E(ANGL)=1577.175 | | E(DIHE)=2876.227 E(IMPR)=306.454 E(VDW )=845.181 E(ELEC)=-21813.733 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=69.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.195 E(kin)=55.162 temperature=3.129 | | Etotal =180.062 grad(E)=0.388 E(BOND)=40.500 E(ANGL)=42.033 | | E(DIHE)=10.808 E(IMPR)=25.668 E(VDW )=49.807 E(ELEC)=145.935 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8588.331 E(kin)=5692.064 temperature=322.892 | | Etotal =-14280.395 grad(E)=27.595 E(BOND)=1968.133 E(ANGL)=1601.157 | | E(DIHE)=2865.363 E(IMPR)=294.410 E(VDW )=813.443 E(ELEC)=-21898.571 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=67.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8602.716 E(kin)=5729.244 temperature=325.001 | | Etotal =-14331.960 grad(E)=27.515 E(BOND)=1955.483 E(ANGL)=1547.625 | | E(DIHE)=2877.618 E(IMPR)=295.536 E(VDW )=831.531 E(ELEC)=-21919.571 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=64.688 | | 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)=16.565 E(kin)=34.815 temperature=1.975 | | Etotal =36.092 grad(E)=0.184 E(BOND)=28.998 E(ANGL)=24.296 | | E(DIHE)=9.189 E(IMPR)=11.425 E(VDW )=29.514 E(ELEC)=32.526 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8439.596 E(kin)=5753.741 temperature=326.391 | | Etotal =-14193.337 grad(E)=27.704 E(BOND)=1971.613 E(ANGL)=1569.788 | | E(DIHE)=2876.575 E(IMPR)=303.724 E(VDW )=841.769 E(ELEC)=-21840.193 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=67.981 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.585 E(kin)=52.775 temperature=2.994 | | Etotal =176.204 grad(E)=0.365 E(BOND)=39.078 E(ANGL)=40.452 | | E(DIHE)=10.444 E(IMPR)=23.434 E(VDW )=45.970 E(ELEC)=135.416 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00557 -0.01211 -0.00199 ang. mom. [amu A/ps] : -49019.54002-139835.47860 287853.68065 kin. ener. [Kcal/mol] : 0.06418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8893.537 E(kin)=5258.634 temperature=298.305 | | Etotal =-14152.172 grad(E)=27.727 E(BOND)=1935.206 E(ANGL)=1647.024 | | E(DIHE)=2865.363 E(IMPR)=409.693 E(VDW )=813.443 E(ELEC)=-21898.571 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=67.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9449.212 E(kin)=5297.422 temperature=300.505 | | Etotal =-14746.634 grad(E)=27.132 E(BOND)=1930.527 E(ANGL)=1510.021 | | E(DIHE)=2876.055 E(IMPR)=295.273 E(VDW )=784.987 E(ELEC)=-22222.048 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=63.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9219.844 E(kin)=5357.950 temperature=303.939 | | Etotal =-14577.794 grad(E)=27.263 E(BOND)=1914.517 E(ANGL)=1506.819 | | E(DIHE)=2876.656 E(IMPR)=291.781 E(VDW )=790.031 E(ELEC)=-22042.509 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=68.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.003 E(kin)=43.719 temperature=2.480 | | Etotal =158.437 grad(E)=0.348 E(BOND)=34.934 E(ANGL)=38.617 | | E(DIHE)=7.589 E(IMPR)=20.325 E(VDW )=21.018 E(ELEC)=102.017 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=5.562 | | 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 722102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9652.528 E(kin)=5236.691 temperature=297.060 | | Etotal =-14889.218 grad(E)=27.209 E(BOND)=1949.890 E(ANGL)=1478.824 | | E(DIHE)=2853.848 E(IMPR)=269.538 E(VDW )=974.652 E(ELEC)=-22497.240 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=66.033 | | 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)=-9591.425 E(kin)=5312.557 temperature=301.364 | | Etotal =-14903.982 grad(E)=26.794 E(BOND)=1886.068 E(ANGL)=1453.092 | | E(DIHE)=2873.474 E(IMPR)=289.964 E(VDW )=908.314 E(ELEC)=-22396.517 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=67.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.022 E(kin)=34.419 temperature=1.952 | | Etotal =70.944 grad(E)=0.209 E(BOND)=31.573 E(ANGL)=28.916 | | E(DIHE)=6.389 E(IMPR)=10.779 E(VDW )=65.454 E(ELEC)=114.188 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=3.230 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9405.634 E(kin)=5335.253 temperature=302.652 | | Etotal =-14740.888 grad(E)=27.029 E(BOND)=1900.293 E(ANGL)=1479.955 | | E(DIHE)=2875.065 E(IMPR)=290.872 E(VDW )=849.173 E(ELEC)=-22219.513 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=68.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.094 E(kin)=45.422 temperature=2.577 | | Etotal =204.126 grad(E)=0.371 E(BOND)=36.207 E(ANGL)=43.420 | | E(DIHE)=7.193 E(IMPR)=16.294 E(VDW )=76.555 E(ELEC)=207.494 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9720.756 E(kin)=5289.740 temperature=300.070 | | Etotal =-15010.497 grad(E)=26.864 E(BOND)=1841.457 E(ANGL)=1476.488 | | E(DIHE)=2854.337 E(IMPR)=270.434 E(VDW )=918.715 E(ELEC)=-22453.330 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=70.243 | | 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)=-9696.596 E(kin)=5297.749 temperature=300.524 | | Etotal =-14994.345 grad(E)=26.678 E(BOND)=1875.277 E(ANGL)=1445.539 | | E(DIHE)=2865.446 E(IMPR)=269.364 E(VDW )=936.291 E(ELEC)=-22467.572 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=66.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.998 E(kin)=30.631 temperature=1.738 | | Etotal =31.579 grad(E)=0.203 E(BOND)=30.604 E(ANGL)=27.748 | | E(DIHE)=5.514 E(IMPR)=10.107 E(VDW )=13.008 E(ELEC)=29.483 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=5.219 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9502.622 E(kin)=5322.752 temperature=301.942 | | Etotal =-14825.374 grad(E)=26.912 E(BOND)=1891.954 E(ANGL)=1468.483 | | E(DIHE)=2871.859 E(IMPR)=283.703 E(VDW )=878.212 E(ELEC)=-22302.199 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=67.659 | | 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 150 steps ----------------------- | E(kin)+E(total)=233.504 E(kin)=44.730 temperature=2.537 | | Etotal =205.879 grad(E)=0.364 E(BOND)=36.404 E(ANGL)=42.152 | | E(DIHE)=8.074 E(IMPR)=17.715 E(VDW )=75.167 E(ELEC)=206.558 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=4.873 | | 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 725875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9658.121 E(kin)=5296.915 temperature=300.477 | | Etotal =-14955.037 grad(E)=26.725 E(BOND)=1853.666 E(ANGL)=1446.730 | | E(DIHE)=2872.202 E(IMPR)=275.745 E(VDW )=981.107 E(ELEC)=-22460.923 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=63.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9693.009 E(kin)=5280.816 temperature=299.563 | | Etotal =-14973.825 grad(E)=26.654 E(BOND)=1874.781 E(ANGL)=1443.538 | | E(DIHE)=2864.597 E(IMPR)=274.843 E(VDW )=939.840 E(ELEC)=-22457.063 | | E(HARM)=0.000 E(CDIH)=13.216 E(NCS )=0.000 E(NOE )=72.422 | | 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)=20.427 E(kin)=28.815 temperature=1.635 | | Etotal =33.805 grad(E)=0.173 E(BOND)=29.741 E(ANGL)=29.646 | | E(DIHE)=10.146 E(IMPR)=7.399 E(VDW )=25.743 E(ELEC)=39.363 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=8.918 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9550.218 E(kin)=5312.268 temperature=301.348 | | Etotal =-14862.487 grad(E)=26.847 E(BOND)=1887.661 E(ANGL)=1462.247 | | E(DIHE)=2870.043 E(IMPR)=281.488 E(VDW )=893.619 E(ELEC)=-22340.915 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=68.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.617 E(kin)=45.143 temperature=2.561 | | Etotal =190.283 grad(E)=0.346 E(BOND)=35.642 E(ANGL)=40.853 | | E(DIHE)=9.193 E(IMPR)=16.241 E(VDW )=71.522 E(ELEC)=192.052 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00489 0.02446 0.00851 ang. mom. [amu A/ps] : -55564.07485-146052.20864-170302.88702 kin. ener. [Kcal/mol] : 0.24543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10036.977 E(kin)=4815.540 temperature=273.170 | | Etotal =-14852.517 grad(E)=26.921 E(BOND)=1823.123 E(ANGL)=1489.337 | | E(DIHE)=2872.202 E(IMPR)=366.200 E(VDW )=981.107 E(ELEC)=-22460.923 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=63.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10572.193 E(kin)=4887.871 temperature=277.273 | | Etotal =-15460.065 grad(E)=25.768 E(BOND)=1772.166 E(ANGL)=1374.633 | | E(DIHE)=2864.689 E(IMPR)=252.673 E(VDW )=993.469 E(ELEC)=-22795.664 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=67.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10384.953 E(kin)=4914.578 temperature=278.788 | | Etotal =-15299.531 grad(E)=26.136 E(BOND)=1817.348 E(ANGL)=1390.035 | | E(DIHE)=2872.512 E(IMPR)=281.835 E(VDW )=957.902 E(ELEC)=-22692.883 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=62.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.476 E(kin)=57.638 temperature=3.270 | | Etotal =162.379 grad(E)=0.286 E(BOND)=41.116 E(ANGL)=36.691 | | E(DIHE)=9.759 E(IMPR)=19.046 E(VDW )=18.686 E(ELEC)=102.492 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10667.417 E(kin)=4797.602 temperature=272.152 | | Etotal =-15465.019 grad(E)=25.957 E(BOND)=1840.755 E(ANGL)=1385.745 | | E(DIHE)=2864.751 E(IMPR)=263.833 E(VDW )=1106.947 E(ELEC)=-23001.140 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=58.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10653.654 E(kin)=4857.600 temperature=275.556 | | Etotal =-15511.254 grad(E)=25.827 E(BOND)=1793.573 E(ANGL)=1350.355 | | E(DIHE)=2864.998 E(IMPR)=258.671 E(VDW )=1064.058 E(ELEC)=-22925.359 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=67.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.658 E(kin)=36.349 temperature=2.062 | | Etotal =35.417 grad(E)=0.119 E(BOND)=27.224 E(ANGL)=29.168 | | E(DIHE)=9.058 E(IMPR)=13.191 E(VDW )=59.615 E(ELEC)=76.830 | | E(HARM)=0.000 E(CDIH)=2.738 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 100 steps ----------------------------- | E(kin)+E(total)=-10519.304 E(kin)=4886.089 temperature=277.172 | | Etotal =-15405.392 grad(E)=25.981 E(BOND)=1805.460 E(ANGL)=1370.195 | | E(DIHE)=2868.755 E(IMPR)=270.253 E(VDW )=1010.980 E(ELEC)=-22809.121 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=64.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.477 E(kin)=55.976 temperature=3.175 | | Etotal =158.169 grad(E)=0.268 E(BOND)=36.839 E(ANGL)=38.628 | | E(DIHE)=10.137 E(IMPR)=20.063 E(VDW )=69.056 E(ELEC)=147.360 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10697.673 E(kin)=4843.721 temperature=274.769 | | Etotal =-15541.394 grad(E)=25.864 E(BOND)=1788.586 E(ANGL)=1343.341 | | E(DIHE)=2878.496 E(IMPR)=247.966 E(VDW )=1049.779 E(ELEC)=-22941.108 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=77.851 | | 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)=-10699.663 E(kin)=4852.575 temperature=275.271 | | Etotal =-15552.238 grad(E)=25.778 E(BOND)=1789.574 E(ANGL)=1352.836 | | E(DIHE)=2870.910 E(IMPR)=261.226 E(VDW )=1059.038 E(ELEC)=-22958.155 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=61.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.249 E(kin)=28.117 temperature=1.595 | | Etotal =31.199 grad(E)=0.129 E(BOND)=31.043 E(ANGL)=22.523 | | E(DIHE)=6.643 E(IMPR)=11.066 E(VDW )=19.111 E(ELEC)=40.175 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10579.423 E(kin)=4874.918 temperature=276.538 | | Etotal =-15454.341 grad(E)=25.913 E(BOND)=1800.165 E(ANGL)=1364.409 | | E(DIHE)=2869.474 E(IMPR)=267.244 E(VDW )=1026.999 E(ELEC)=-22858.799 | | E(HARM)=0.000 E(CDIH)=12.550 E(NCS )=0.000 E(NOE )=63.618 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.755 E(kin)=51.010 temperature=2.894 | | Etotal =147.630 grad(E)=0.250 E(BOND)=35.806 E(ANGL)=35.083 | | E(DIHE)=9.179 E(IMPR)=18.091 E(VDW )=61.759 E(ELEC)=141.246 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10768.138 E(kin)=4826.288 temperature=273.780 | | Etotal =-15594.427 grad(E)=25.968 E(BOND)=1837.802 E(ANGL)=1380.257 | | E(DIHE)=2865.625 E(IMPR)=259.173 E(VDW )=996.284 E(ELEC)=-23001.153 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=54.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10724.240 E(kin)=4856.759 temperature=275.508 | | Etotal =-15581.000 grad(E)=25.749 E(BOND)=1784.991 E(ANGL)=1352.529 | | E(DIHE)=2867.761 E(IMPR)=266.646 E(VDW )=976.568 E(ELEC)=-22903.242 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=60.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.937 E(kin)=23.539 temperature=1.335 | | Etotal =37.273 grad(E)=0.166 E(BOND)=20.828 E(ANGL)=22.675 | | E(DIHE)=11.663 E(IMPR)=12.256 E(VDW )=28.464 E(ELEC)=42.539 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10615.628 E(kin)=4870.378 temperature=276.281 | | Etotal =-15486.006 grad(E)=25.872 E(BOND)=1796.371 E(ANGL)=1361.439 | | E(DIHE)=2869.045 E(IMPR)=267.094 E(VDW )=1014.392 E(ELEC)=-22869.910 | | E(HARM)=0.000 E(CDIH)=12.610 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 200 steps ----------------------- | E(kin)+E(total)=166.767 E(kin)=46.388 temperature=2.631 | | Etotal =140.361 grad(E)=0.243 E(BOND)=33.364 E(ANGL)=32.834 | | E(DIHE)=9.886 E(IMPR)=16.825 E(VDW )=59.498 E(ELEC)=125.640 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=6.024 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00345 -0.00540 0.02309 ang. mom. [amu A/ps] : 68212.96403 321054.32832 154019.00869 kin. ener. [Kcal/mol] : 0.20286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11081.935 E(kin)=4412.081 temperature=250.283 | | Etotal =-15494.016 grad(E)=26.330 E(BOND)=1810.820 E(ANGL)=1421.174 | | E(DIHE)=2865.625 E(IMPR)=345.650 E(VDW )=996.284 E(ELEC)=-23001.153 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=54.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11541.106 E(kin)=4451.817 temperature=252.537 | | Etotal =-15992.923 grad(E)=25.217 E(BOND)=1739.260 E(ANGL)=1246.719 | | E(DIHE)=2863.023 E(IMPR)=263.481 E(VDW )=1109.549 E(ELEC)=-23292.056 | | E(HARM)=0.000 E(CDIH)=11.016 E(NCS )=0.000 E(NOE )=66.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.979 E(kin)=4463.952 temperature=253.225 | | Etotal =-15826.930 grad(E)=25.439 E(BOND)=1734.157 E(ANGL)=1298.394 | | E(DIHE)=2870.151 E(IMPR)=264.421 E(VDW )=1046.512 E(ELEC)=-23119.982 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=65.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.866 E(kin)=37.001 temperature=2.099 | | Etotal =106.724 grad(E)=0.253 E(BOND)=32.032 E(ANGL)=35.136 | | E(DIHE)=7.214 E(IMPR)=16.609 E(VDW )=24.782 E(ELEC)=78.509 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11731.877 E(kin)=4384.231 temperature=248.703 | | Etotal =-16116.109 grad(E)=24.842 E(BOND)=1691.722 E(ANGL)=1279.922 | | E(DIHE)=2853.637 E(IMPR)=251.958 E(VDW )=1177.357 E(ELEC)=-23444.649 | | E(HARM)=0.000 E(CDIH)=12.308 E(NCS )=0.000 E(NOE )=61.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11677.267 E(kin)=4427.971 temperature=251.184 | | Etotal =-16105.238 grad(E)=25.007 E(BOND)=1704.094 E(ANGL)=1253.041 | | E(DIHE)=2859.141 E(IMPR)=250.927 E(VDW )=1151.932 E(ELEC)=-23395.597 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=61.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.444 E(kin)=28.580 temperature=1.621 | | Etotal =51.098 grad(E)=0.173 E(BOND)=24.032 E(ANGL)=20.469 | | E(DIHE)=4.176 E(IMPR)=11.601 E(VDW )=18.387 E(ELEC)=54.949 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11520.123 E(kin)=4445.962 temperature=252.205 | | Etotal =-15966.084 grad(E)=25.223 E(BOND)=1719.126 E(ANGL)=1275.717 | | E(DIHE)=2864.646 E(IMPR)=257.674 E(VDW )=1099.222 E(ELEC)=-23257.789 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=63.429 | | 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 100 steps ----------------------- | E(kin)+E(total)=185.586 E(kin)=37.638 temperature=2.135 | | Etotal =162.371 grad(E)=0.306 E(BOND)=32.058 E(ANGL)=36.620 | | E(DIHE)=8.065 E(IMPR)=15.835 E(VDW )=57.048 E(ELEC)=153.566 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=4.680 | | 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 736756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11767.204 E(kin)=4415.791 temperature=250.493 | | Etotal =-16182.995 grad(E)=24.985 E(BOND)=1720.347 E(ANGL)=1235.118 | | E(DIHE)=2861.690 E(IMPR)=236.893 E(VDW )=1132.474 E(ELEC)=-23442.030 | | E(HARM)=0.000 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=61.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11741.065 E(kin)=4412.586 temperature=250.312 | | Etotal =-16153.651 grad(E)=24.950 E(BOND)=1696.909 E(ANGL)=1229.724 | | E(DIHE)=2854.788 E(IMPR)=251.555 E(VDW )=1146.004 E(ELEC)=-23413.259 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=68.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.600 E(kin)=26.111 temperature=1.481 | | Etotal =38.795 grad(E)=0.213 E(BOND)=33.490 E(ANGL)=22.772 | | E(DIHE)=8.426 E(IMPR)=9.602 E(VDW )=17.601 E(ELEC)=36.116 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=6.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11593.770 E(kin)=4434.836 temperature=251.574 | | Etotal =-16028.607 grad(E)=25.132 E(BOND)=1711.720 E(ANGL)=1260.386 | | E(DIHE)=2861.360 E(IMPR)=255.634 E(VDW )=1114.816 E(ELEC)=-23309.613 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=65.045 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.613 E(kin)=37.672 temperature=2.137 | | Etotal =160.922 grad(E)=0.307 E(BOND)=34.187 E(ANGL)=39.204 | | E(DIHE)=9.414 E(IMPR)=14.360 E(VDW )=52.528 E(ELEC)=146.723 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11830.728 E(kin)=4419.581 temperature=250.708 | | Etotal =-16250.309 grad(E)=25.099 E(BOND)=1729.068 E(ANGL)=1255.443 | | E(DIHE)=2856.789 E(IMPR)=239.516 E(VDW )=1088.205 E(ELEC)=-23505.434 | | E(HARM)=0.000 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=76.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11810.036 E(kin)=4415.910 temperature=250.500 | | Etotal =-16225.947 grad(E)=24.845 E(BOND)=1692.316 E(ANGL)=1237.720 | | E(DIHE)=2862.525 E(IMPR)=253.984 E(VDW )=1121.923 E(ELEC)=-23468.242 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=63.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.843 E(kin)=28.118 temperature=1.595 | | Etotal =29.548 grad(E)=0.213 E(BOND)=32.337 E(ANGL)=19.208 | | E(DIHE)=4.214 E(IMPR)=11.572 E(VDW )=14.010 E(ELEC)=34.395 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=7.039 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11647.837 E(kin)=4430.105 temperature=251.305 | | Etotal =-16077.942 grad(E)=25.060 E(BOND)=1706.869 E(ANGL)=1254.720 | | E(DIHE)=2861.651 E(IMPR)=255.222 E(VDW )=1116.593 E(ELEC)=-23349.270 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=64.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.478 E(kin)=36.458 temperature=2.068 | | Etotal =164.140 grad(E)=0.312 E(BOND)=34.764 E(ANGL)=36.623 | | E(DIHE)=8.436 E(IMPR)=13.735 E(VDW )=46.130 E(ELEC)=145.464 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=6.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.02314 0.00388 -0.01301 ang. mom. [amu A/ps] : 75512.94871 -70588.39344-108877.32216 kin. ener. [Kcal/mol] : 0.25434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12170.215 E(kin)=3986.878 temperature=226.163 | | Etotal =-16157.093 grad(E)=25.587 E(BOND)=1703.037 E(ANGL)=1294.650 | | E(DIHE)=2856.789 E(IMPR)=319.556 E(VDW )=1088.205 E(ELEC)=-23505.434 | | E(HARM)=0.000 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=76.414 | | 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 741789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12701.557 E(kin)=3939.872 temperature=223.496 | | Etotal =-16641.429 grad(E)=24.560 E(BOND)=1635.462 E(ANGL)=1143.299 | | E(DIHE)=2868.938 E(IMPR)=246.011 E(VDW )=1107.363 E(ELEC)=-23720.609 | | E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=64.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12499.735 E(kin)=4030.346 temperature=228.628 | | Etotal =-16530.081 grad(E)=24.364 E(BOND)=1639.946 E(ANGL)=1149.879 | | E(DIHE)=2871.387 E(IMPR)=244.729 E(VDW )=1100.672 E(ELEC)=-23616.046 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=67.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.788 E(kin)=43.654 temperature=2.476 | | Etotal =129.208 grad(E)=0.458 E(BOND)=34.250 E(ANGL)=39.029 | | E(DIHE)=5.279 E(IMPR)=14.448 E(VDW )=14.162 E(ELEC)=73.474 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12855.644 E(kin)=4003.265 temperature=227.092 | | Etotal =-16858.910 grad(E)=23.732 E(BOND)=1624.621 E(ANGL)=1104.956 | | E(DIHE)=2861.770 E(IMPR)=240.322 E(VDW )=1149.644 E(ELEC)=-23921.315 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=65.709 | | 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)=-12765.127 E(kin)=3986.225 temperature=226.126 | | Etotal =-16751.352 grad(E)=23.997 E(BOND)=1607.302 E(ANGL)=1125.332 | | E(DIHE)=2866.816 E(IMPR)=236.256 E(VDW )=1142.813 E(ELEC)=-23808.485 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=65.463 | | 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)=44.701 E(kin)=36.058 temperature=2.045 | | Etotal =63.940 grad(E)=0.395 E(BOND)=31.188 E(ANGL)=26.361 | | E(DIHE)=6.587 E(IMPR)=7.118 E(VDW )=17.920 E(ELEC)=62.345 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12632.431 E(kin)=4008.286 temperature=227.377 | | Etotal =-16640.717 grad(E)=24.180 E(BOND)=1623.624 E(ANGL)=1137.605 | | E(DIHE)=2869.101 E(IMPR)=240.493 E(VDW )=1121.742 E(ELEC)=-23712.265 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=66.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.571 E(kin)=45.712 temperature=2.593 | | Etotal =150.438 grad(E)=0.465 E(BOND)=36.597 E(ANGL)=35.493 | | E(DIHE)=6.392 E(IMPR)=12.151 E(VDW )=26.549 E(ELEC)=117.902 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=5.942 | | 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 743210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12861.466 E(kin)=4004.352 temperature=227.154 | | Etotal =-16865.818 grad(E)=23.611 E(BOND)=1619.731 E(ANGL)=1094.586 | | E(DIHE)=2857.037 E(IMPR)=244.546 E(VDW )=1237.001 E(ELEC)=-23982.871 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=56.043 | | 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)=-12861.127 E(kin)=3966.512 temperature=225.007 | | Etotal =-16827.639 grad(E)=23.821 E(BOND)=1599.718 E(ANGL)=1111.252 | | E(DIHE)=2868.653 E(IMPR)=235.509 E(VDW )=1239.665 E(ELEC)=-23954.998 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=61.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.325 E(kin)=26.402 temperature=1.498 | | Etotal =29.066 grad(E)=0.231 E(BOND)=33.936 E(ANGL)=22.140 | | E(DIHE)=6.996 E(IMPR)=14.780 E(VDW )=35.359 E(ELEC)=31.333 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=3.734 | | 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)=-12708.663 E(kin)=3994.361 temperature=226.587 | | Etotal =-16703.024 grad(E)=24.061 E(BOND)=1615.655 E(ANGL)=1128.821 | | E(DIHE)=2868.952 E(IMPR)=238.831 E(VDW )=1161.050 E(ELEC)=-23793.176 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=64.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.232 E(kin)=44.869 temperature=2.545 | | Etotal =152.098 grad(E)=0.437 E(BOND)=37.467 E(ANGL)=34.023 | | E(DIHE)=6.603 E(IMPR)=13.296 E(VDW )=63.062 E(ELEC)=150.624 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12900.442 E(kin)=3984.434 temperature=226.024 | | Etotal =-16884.876 grad(E)=23.765 E(BOND)=1631.431 E(ANGL)=1140.350 | | E(DIHE)=2866.605 E(IMPR)=228.967 E(VDW )=1181.280 E(ELEC)=-24026.609 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=75.142 | | 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)=-12884.380 E(kin)=3971.388 temperature=225.284 | | Etotal =-16855.767 grad(E)=23.773 E(BOND)=1596.483 E(ANGL)=1119.958 | | E(DIHE)=2868.341 E(IMPR)=227.478 E(VDW )=1206.301 E(ELEC)=-23950.568 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=63.867 | | 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)=11.901 E(kin)=24.712 temperature=1.402 | | Etotal =26.212 grad(E)=0.179 E(BOND)=28.853 E(ANGL)=16.012 | | E(DIHE)=6.680 E(IMPR)=14.300 E(VDW )=31.201 E(ELEC)=32.336 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12752.592 E(kin)=3988.618 temperature=226.261 | | Etotal =-16741.210 grad(E)=23.989 E(BOND)=1610.862 E(ANGL)=1126.605 | | E(DIHE)=2868.799 E(IMPR)=235.993 E(VDW )=1172.363 E(ELEC)=-23832.524 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=64.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.191 E(kin)=41.970 temperature=2.381 | | Etotal =147.975 grad(E)=0.408 E(BOND)=36.467 E(ANGL)=30.773 | | E(DIHE)=6.627 E(IMPR)=14.418 E(VDW )=60.083 E(ELEC)=148.061 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00243 0.00026 -0.03370 ang. mom. [amu A/ps] : 244620.15584 -42057.13870 49087.35390 kin. ener. [Kcal/mol] : 0.40334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13350.448 E(kin)=3503.524 temperature=198.744 | | Etotal =-16853.972 grad(E)=23.896 E(BOND)=1609.585 E(ANGL)=1174.791 | | E(DIHE)=2866.605 E(IMPR)=247.276 E(VDW )=1181.280 E(ELEC)=-24026.609 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=75.142 | | 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 747592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13795.856 E(kin)=3517.342 temperature=199.527 | | Etotal =-17313.199 grad(E)=22.916 E(BOND)=1545.437 E(ANGL)=1028.967 | | E(DIHE)=2875.561 E(IMPR)=230.606 E(VDW )=1180.247 E(ELEC)=-24239.295 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=57.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13618.076 E(kin)=3580.031 temperature=203.083 | | Etotal =-17198.107 grad(E)=22.940 E(BOND)=1536.670 E(ANGL)=1036.086 | | E(DIHE)=2878.874 E(IMPR)=219.450 E(VDW )=1136.241 E(ELEC)=-24079.063 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=62.908 | | 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)=140.692 E(kin)=33.672 temperature=1.910 | | Etotal =123.542 grad(E)=0.321 E(BOND)=32.729 E(ANGL)=30.435 | | E(DIHE)=5.211 E(IMPR)=11.076 E(VDW )=25.610 E(ELEC)=65.712 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=6.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13919.214 E(kin)=3573.024 temperature=202.686 | | Etotal =-17492.238 grad(E)=22.103 E(BOND)=1487.632 E(ANGL)=997.533 | | E(DIHE)=2865.239 E(IMPR)=208.361 E(VDW )=1293.733 E(ELEC)=-24424.403 | | E(HARM)=0.000 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=69.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13886.518 E(kin)=3541.109 temperature=200.876 | | Etotal =-17427.627 grad(E)=22.564 E(BOND)=1513.758 E(ANGL)=996.196 | | E(DIHE)=2872.372 E(IMPR)=213.214 E(VDW )=1294.861 E(ELEC)=-24387.333 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=58.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.881 E(kin)=25.801 temperature=1.464 | | Etotal =34.649 grad(E)=0.200 E(BOND)=20.461 E(ANGL)=19.007 | | E(DIHE)=5.792 E(IMPR)=8.074 E(VDW )=37.566 E(ELEC)=56.880 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.750 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13752.297 E(kin)=3560.570 temperature=201.980 | | Etotal =-17312.867 grad(E)=22.752 E(BOND)=1525.214 E(ANGL)=1016.141 | | E(DIHE)=2875.623 E(IMPR)=216.332 E(VDW )=1215.551 E(ELEC)=-24233.198 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=60.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.317 E(kin)=35.756 temperature=2.028 | | Etotal =146.292 grad(E)=0.326 E(BOND)=29.600 E(ANGL)=32.273 | | E(DIHE)=6.397 E(IMPR)=10.181 E(VDW )=85.578 E(ELEC)=165.934 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13968.183 E(kin)=3524.115 temperature=199.912 | | Etotal =-17492.298 grad(E)=22.420 E(BOND)=1506.891 E(ANGL)=1025.602 | | E(DIHE)=2853.718 E(IMPR)=209.696 E(VDW )=1260.625 E(ELEC)=-24417.216 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=57.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13936.563 E(kin)=3531.144 temperature=200.310 | | Etotal =-17467.708 grad(E)=22.476 E(BOND)=1511.305 E(ANGL)=1009.134 | | E(DIHE)=2859.721 E(IMPR)=209.397 E(VDW )=1307.447 E(ELEC)=-24441.392 | | E(HARM)=0.000 E(CDIH)=12.331 E(NCS )=0.000 E(NOE )=64.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.439 E(kin)=21.769 temperature=1.235 | | Etotal =37.034 grad(E)=0.123 E(BOND)=26.286 E(ANGL)=14.831 | | E(DIHE)=3.577 E(IMPR)=8.998 E(VDW )=26.089 E(ELEC)=37.453 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13813.719 E(kin)=3550.762 temperature=201.423 | | Etotal =-17364.481 grad(E)=22.660 E(BOND)=1520.578 E(ANGL)=1013.806 | | E(DIHE)=2870.322 E(IMPR)=214.021 E(VDW )=1246.183 E(ELEC)=-24302.596 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=61.956 | | 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)=164.214 E(kin)=34.680 temperature=1.967 | | Etotal =141.608 grad(E)=0.305 E(BOND)=29.282 E(ANGL)=27.903 | | E(DIHE)=9.367 E(IMPR)=10.334 E(VDW )=83.582 E(ELEC)=168.689 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13986.231 E(kin)=3532.504 temperature=200.387 | | Etotal =-17518.735 grad(E)=22.382 E(BOND)=1522.735 E(ANGL)=1017.506 | | E(DIHE)=2847.197 E(IMPR)=214.310 E(VDW )=1234.407 E(ELEC)=-24436.298 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=71.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13977.662 E(kin)=3528.214 temperature=200.144 | | Etotal =-17505.876 grad(E)=22.376 E(BOND)=1506.612 E(ANGL)=1016.076 | | E(DIHE)=2857.290 E(IMPR)=207.521 E(VDW )=1263.553 E(ELEC)=-24427.657 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=61.250 | | 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)=20.384 E(kin)=22.874 temperature=1.298 | | Etotal =28.548 grad(E)=0.089 E(BOND)=26.487 E(ANGL)=14.264 | | E(DIHE)=4.589 E(IMPR)=6.202 E(VDW )=29.105 E(ELEC)=29.126 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13854.705 E(kin)=3545.125 temperature=201.103 | | Etotal =-17399.829 grad(E)=22.589 E(BOND)=1517.086 E(ANGL)=1014.373 | | E(DIHE)=2867.064 E(IMPR)=212.396 E(VDW )=1250.525 E(ELEC)=-24333.861 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=61.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.274 E(kin)=33.588 temperature=1.905 | | Etotal =137.811 grad(E)=0.295 E(BOND)=29.241 E(ANGL)=25.215 | | E(DIHE)=10.145 E(IMPR)=9.881 E(VDW )=74.215 E(ELEC)=156.482 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=6.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00034 -0.00061 0.00924 ang. mom. [amu A/ps] : -18210.48101-251388.33780 175152.85405 kin. ener. [Kcal/mol] : 0.03036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14467.707 E(kin)=3030.580 temperature=171.915 | | Etotal =-17498.287 grad(E)=22.442 E(BOND)=1501.425 E(ANGL)=1050.512 | | E(DIHE)=2847.197 E(IMPR)=223.062 E(VDW )=1234.407 E(ELEC)=-24436.298 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=71.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14869.833 E(kin)=3095.408 temperature=175.592 | | Etotal =-17965.241 grad(E)=21.051 E(BOND)=1407.719 E(ANGL)=935.726 | | E(DIHE)=2845.849 E(IMPR)=191.601 E(VDW )=1398.138 E(ELEC)=-24813.290 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=59.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14716.417 E(kin)=3134.375 temperature=177.803 | | Etotal =-17850.792 grad(E)=21.359 E(BOND)=1409.652 E(ANGL)=935.275 | | E(DIHE)=2849.193 E(IMPR)=198.474 E(VDW )=1285.220 E(ELEC)=-24596.737 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=59.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.379 E(kin)=37.227 temperature=2.112 | | Etotal =112.199 grad(E)=0.282 E(BOND)=24.037 E(ANGL)=27.100 | | E(DIHE)=4.202 E(IMPR)=9.096 E(VDW )=51.322 E(ELEC)=112.668 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=7.385 | | 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 756062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14953.897 E(kin)=3104.331 temperature=176.099 | | Etotal =-18058.228 grad(E)=20.649 E(BOND)=1412.500 E(ANGL)=906.176 | | E(DIHE)=2847.942 E(IMPR)=171.384 E(VDW )=1337.904 E(ELEC)=-24804.276 | | E(HARM)=0.000 E(CDIH)=7.669 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14903.305 E(kin)=3095.472 temperature=175.596 | | Etotal =-17998.777 grad(E)=21.041 E(BOND)=1401.955 E(ANGL)=919.650 | | E(DIHE)=2848.588 E(IMPR)=189.676 E(VDW )=1390.020 E(ELEC)=-24819.675 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=61.493 | | 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)=30.461 E(kin)=25.711 temperature=1.459 | | Etotal =41.244 grad(E)=0.233 E(BOND)=26.677 E(ANGL)=15.257 | | E(DIHE)=3.243 E(IMPR)=6.325 E(VDW )=22.783 E(ELEC)=20.077 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14809.861 E(kin)=3114.923 temperature=176.699 | | Etotal =-17924.784 grad(E)=21.200 E(BOND)=1405.804 E(ANGL)=927.463 | | E(DIHE)=2848.891 E(IMPR)=194.075 E(VDW )=1337.620 E(ELEC)=-24708.206 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=60.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.023 E(kin)=37.441 temperature=2.124 | | Etotal =112.337 grad(E)=0.304 E(BOND)=25.681 E(ANGL)=23.337 | | E(DIHE)=3.765 E(IMPR)=8.985 E(VDW )=65.744 E(ELEC)=137.746 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14999.790 E(kin)=3110.974 temperature=176.475 | | Etotal =-18110.764 grad(E)=20.676 E(BOND)=1399.583 E(ANGL)=890.579 | | E(DIHE)=2861.003 E(IMPR)=194.255 E(VDW )=1402.592 E(ELEC)=-24927.277 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=61.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14970.173 E(kin)=3090.865 temperature=175.335 | | Etotal =-18061.037 grad(E)=20.907 E(BOND)=1389.874 E(ANGL)=905.674 | | E(DIHE)=2858.721 E(IMPR)=187.340 E(VDW )=1379.296 E(ELEC)=-24850.131 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=57.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.918 E(kin)=25.012 temperature=1.419 | | Etotal =28.664 grad(E)=0.187 E(BOND)=20.937 E(ANGL)=14.288 | | E(DIHE)=5.318 E(IMPR)=7.387 E(VDW )=52.141 E(ELEC)=66.064 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.678 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14863.298 E(kin)=3106.904 temperature=176.245 | | Etotal =-17970.202 grad(E)=21.102 E(BOND)=1400.494 E(ANGL)=920.200 | | E(DIHE)=2852.167 E(IMPR)=191.830 E(VDW )=1351.512 E(ELEC)=-24755.514 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=59.613 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.561 E(kin)=35.661 temperature=2.023 | | Etotal =113.193 grad(E)=0.304 E(BOND)=25.341 E(ANGL)=23.165 | | E(DIHE)=6.352 E(IMPR)=9.060 E(VDW )=64.604 E(ELEC)=136.310 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=5.222 | | 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 758953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15017.718 E(kin)=3082.417 temperature=174.855 | | Etotal =-18100.135 grad(E)=20.818 E(BOND)=1397.096 E(ANGL)=896.647 | | E(DIHE)=2857.299 E(IMPR)=210.796 E(VDW )=1334.486 E(ELEC)=-24871.865 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=66.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15018.410 E(kin)=3086.736 temperature=175.100 | | Etotal =-18105.146 grad(E)=20.830 E(BOND)=1394.950 E(ANGL)=906.859 | | E(DIHE)=2861.491 E(IMPR)=186.808 E(VDW )=1366.383 E(ELEC)=-24890.824 | | E(HARM)=0.000 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=60.197 | | 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)=19.061 E(kin)=20.054 temperature=1.138 | | Etotal =25.872 grad(E)=0.152 E(BOND)=18.362 E(ANGL)=16.185 | | E(DIHE)=4.299 E(IMPR)=7.213 E(VDW )=35.855 E(ELEC)=34.246 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14902.076 E(kin)=3101.862 temperature=175.959 | | Etotal =-18003.938 grad(E)=21.034 E(BOND)=1399.108 E(ANGL)=916.865 | | E(DIHE)=2854.498 E(IMPR)=190.574 E(VDW )=1355.230 E(ELEC)=-24789.342 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=59.759 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.346 E(kin)=33.624 temperature=1.907 | | Etotal =114.852 grad(E)=0.298 E(BOND)=23.910 E(ANGL)=22.390 | | E(DIHE)=7.154 E(IMPR)=8.905 E(VDW )=59.103 E(ELEC)=132.896 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.723 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00811 0.00458 -0.02938 ang. mom. [amu A/ps] : -15406.69897 -68813.92478 69436.43727 kin. ener. [Kcal/mol] : 0.33565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15384.955 E(kin)=2686.540 temperature=152.399 | | Etotal =-18071.495 grad(E)=20.951 E(BOND)=1387.327 E(ANGL)=926.112 | | E(DIHE)=2857.299 E(IMPR)=219.740 E(VDW )=1334.486 E(ELEC)=-24871.865 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=66.908 | | 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 761860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15916.588 E(kin)=2681.289 temperature=152.101 | | Etotal =-18597.877 grad(E)=19.403 E(BOND)=1299.692 E(ANGL)=794.970 | | E(DIHE)=2854.011 E(IMPR)=174.505 E(VDW )=1447.882 E(ELEC)=-25235.716 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=57.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15718.194 E(kin)=2708.470 temperature=153.643 | | Etotal =-18426.664 grad(E)=19.984 E(BOND)=1326.590 E(ANGL)=826.972 | | E(DIHE)=2854.880 E(IMPR)=173.453 E(VDW )=1418.822 E(ELEC)=-25095.955 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=58.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.965 E(kin)=35.985 temperature=2.041 | | Etotal =137.685 grad(E)=0.367 E(BOND)=28.693 E(ANGL)=26.011 | | E(DIHE)=4.710 E(IMPR)=8.913 E(VDW )=41.795 E(ELEC)=126.206 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16014.568 E(kin)=2651.045 temperature=150.385 | | Etotal =-18665.613 grad(E)=19.343 E(BOND)=1306.796 E(ANGL)=781.627 | | E(DIHE)=2860.879 E(IMPR)=162.989 E(VDW )=1463.438 E(ELEC)=-25307.726 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=57.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15971.383 E(kin)=2655.580 temperature=150.642 | | Etotal =-18626.963 grad(E)=19.535 E(BOND)=1296.734 E(ANGL)=799.919 | | E(DIHE)=2859.715 E(IMPR)=167.100 E(VDW )=1465.375 E(ELEC)=-25282.554 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=56.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.274 E(kin)=21.160 temperature=1.200 | | Etotal =29.272 grad(E)=0.224 E(BOND)=23.201 E(ANGL)=13.058 | | E(DIHE)=4.980 E(IMPR)=6.394 E(VDW )=12.163 E(ELEC)=33.729 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15844.788 E(kin)=2682.025 temperature=152.143 | | Etotal =-18526.814 grad(E)=19.759 E(BOND)=1311.662 E(ANGL)=813.445 | | E(DIHE)=2857.298 E(IMPR)=170.276 E(VDW )=1442.098 E(ELEC)=-25189.254 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=57.513 | | 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)=172.520 E(kin)=39.632 temperature=2.248 | | Etotal =141.198 grad(E)=0.378 E(BOND)=30.061 E(ANGL)=24.627 | | E(DIHE)=5.416 E(IMPR)=8.382 E(VDW )=38.590 E(ELEC)=131.292 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16074.136 E(kin)=2663.779 temperature=151.107 | | Etotal =-18737.914 grad(E)=19.417 E(BOND)=1289.928 E(ANGL)=790.889 | | E(DIHE)=2851.997 E(IMPR)=157.031 E(VDW )=1510.837 E(ELEC)=-25397.412 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=52.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16048.806 E(kin)=2652.230 temperature=150.452 | | Etotal =-18701.036 grad(E)=19.413 E(BOND)=1293.130 E(ANGL)=789.895 | | E(DIHE)=2855.145 E(IMPR)=165.240 E(VDW )=1514.534 E(ELEC)=-25387.204 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=59.419 | | 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)=20.387 E(kin)=15.700 temperature=0.891 | | Etotal =24.093 grad(E)=0.185 E(BOND)=23.495 E(ANGL)=16.281 | | E(DIHE)=3.310 E(IMPR)=5.266 E(VDW )=12.697 E(ELEC)=34.230 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15912.794 E(kin)=2672.093 temperature=151.579 | | Etotal =-18584.888 grad(E)=19.644 E(BOND)=1305.485 E(ANGL)=805.595 | | E(DIHE)=2856.580 E(IMPR)=168.598 E(VDW )=1466.244 E(ELEC)=-25255.237 | | E(HARM)=0.000 E(CDIH)=9.701 E(NCS )=0.000 E(NOE )=58.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.968 E(kin)=36.422 temperature=2.066 | | Etotal =142.232 grad(E)=0.365 E(BOND)=29.373 E(ANGL)=24.818 | | E(DIHE)=4.923 E(IMPR)=7.856 E(VDW )=47.037 E(ELEC)=143.491 | | E(HARM)=0.000 E(CDIH)=1.837 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 | ------------------------------------------------------------------------------- NBONDS: found 764538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16027.924 E(kin)=2637.912 temperature=149.640 | | Etotal =-18665.836 grad(E)=19.661 E(BOND)=1323.616 E(ANGL)=817.928 | | E(DIHE)=2838.604 E(IMPR)=173.360 E(VDW )=1459.989 E(ELEC)=-25346.231 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=60.232 | | 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)=-16062.169 E(kin)=2638.513 temperature=149.674 | | Etotal =-18700.682 grad(E)=19.418 E(BOND)=1292.604 E(ANGL)=800.726 | | E(DIHE)=2847.148 E(IMPR)=169.257 E(VDW )=1477.590 E(ELEC)=-25351.987 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=54.715 | | 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)=20.045 E(kin)=19.660 temperature=1.115 | | Etotal =29.512 grad(E)=0.220 E(BOND)=24.445 E(ANGL)=15.972 | | E(DIHE)=4.621 E(IMPR)=7.103 E(VDW )=12.215 E(ELEC)=30.709 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=3.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15950.138 E(kin)=2663.698 temperature=151.103 | | Etotal =-18613.836 grad(E)=19.587 E(BOND)=1302.265 E(ANGL)=804.378 | | E(DIHE)=2854.222 E(IMPR)=168.763 E(VDW )=1469.080 E(ELEC)=-25279.425 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=57.290 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.885 E(kin)=36.097 temperature=2.048 | | Etotal =133.807 grad(E)=0.349 E(BOND)=28.767 E(ANGL)=23.026 | | E(DIHE)=6.340 E(IMPR)=7.680 E(VDW )=41.483 E(ELEC)=132.035 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=3.977 | | 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] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00127 -0.00473 -0.01804 ang. mom. [amu A/ps] : -11548.42746 102526.33145 -16948.01614 kin. ener. [Kcal/mol] : 0.12341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16423.569 E(kin)=2207.243 temperature=125.210 | | Etotal =-18630.812 grad(E)=19.849 E(BOND)=1323.616 E(ANGL)=846.843 | | E(DIHE)=2838.604 E(IMPR)=179.470 E(VDW )=1459.989 E(ELEC)=-25346.231 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=60.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16950.486 E(kin)=2217.821 temperature=125.810 | | Etotal =-19168.307 grad(E)=18.170 E(BOND)=1235.466 E(ANGL)=719.213 | | E(DIHE)=2843.207 E(IMPR)=143.651 E(VDW )=1529.265 E(ELEC)=-25700.766 | | E(HARM)=0.000 E(CDIH)=6.626 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16742.189 E(kin)=2267.845 temperature=128.647 | | Etotal =-19010.034 grad(E)=18.387 E(BOND)=1231.552 E(ANGL)=733.398 | | E(DIHE)=2843.274 E(IMPR)=161.973 E(VDW )=1467.822 E(ELEC)=-25514.590 | | E(HARM)=0.000 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=57.508 | | 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)=167.831 E(kin)=33.162 temperature=1.881 | | Etotal =147.758 grad(E)=0.429 E(BOND)=26.332 E(ANGL)=32.510 | | E(DIHE)=4.013 E(IMPR)=11.848 E(VDW )=32.008 E(ELEC)=113.060 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17028.385 E(kin)=2209.127 temperature=125.317 | | Etotal =-19237.512 grad(E)=17.685 E(BOND)=1237.330 E(ANGL)=684.657 | | E(DIHE)=2848.642 E(IMPR)=145.285 E(VDW )=1566.444 E(ELEC)=-25791.839 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=62.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16993.917 E(kin)=2212.070 temperature=125.484 | | Etotal =-19205.988 grad(E)=17.880 E(BOND)=1206.896 E(ANGL)=698.385 | | E(DIHE)=2846.554 E(IMPR)=148.190 E(VDW )=1569.449 E(ELEC)=-25743.256 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=58.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.531 E(kin)=14.820 temperature=0.841 | | Etotal =27.015 grad(E)=0.179 E(BOND)=23.671 E(ANGL)=12.120 | | E(DIHE)=3.778 E(IMPR)=5.784 E(VDW )=22.376 E(ELEC)=41.653 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.511 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16868.053 E(kin)=2239.957 temperature=127.065 | | Etotal =-19108.011 grad(E)=18.133 E(BOND)=1219.224 E(ANGL)=715.892 | | E(DIHE)=2844.914 E(IMPR)=155.082 E(VDW )=1518.636 E(ELEC)=-25628.923 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=57.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.788 E(kin)=37.913 temperature=2.151 | | Etotal =144.501 grad(E)=0.415 E(BOND)=27.908 E(ANGL)=30.139 | | E(DIHE)=4.228 E(IMPR)=11.593 E(VDW )=57.833 E(ELEC)=142.586 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.563 | | 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 767607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17058.160 E(kin)=2227.886 temperature=126.381 | | Etotal =-19286.047 grad(E)=17.606 E(BOND)=1216.294 E(ANGL)=684.285 | | E(DIHE)=2845.237 E(IMPR)=148.241 E(VDW )=1627.848 E(ELEC)=-25871.856 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17035.486 E(kin)=2207.739 temperature=125.238 | | Etotal =-19243.225 grad(E)=17.785 E(BOND)=1204.968 E(ANGL)=696.450 | | E(DIHE)=2845.275 E(IMPR)=147.912 E(VDW )=1575.665 E(ELEC)=-25780.594 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=57.324 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.451 E(kin)=14.720 temperature=0.835 | | Etotal =18.803 grad(E)=0.134 E(BOND)=19.852 E(ANGL)=12.914 | | E(DIHE)=4.291 E(IMPR)=5.902 E(VDW )=34.492 E(ELEC)=43.929 | | E(HARM)=0.000 E(CDIH)=1.428 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)=-16923.864 E(kin)=2229.218 temperature=126.456 | | Etotal =-19153.082 grad(E)=18.017 E(BOND)=1214.472 E(ANGL)=709.411 | | E(DIHE)=2845.035 E(IMPR)=152.692 E(VDW )=1537.645 E(ELEC)=-25679.480 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=57.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.463 E(kin)=35.512 temperature=2.015 | | Etotal =134.540 grad(E)=0.384 E(BOND)=26.377 E(ANGL)=27.298 | | E(DIHE)=4.253 E(IMPR)=10.613 E(VDW )=57.871 E(ELEC)=138.958 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=3.348 | | 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 769415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17055.204 E(kin)=2210.352 temperature=125.386 | | Etotal =-19265.556 grad(E)=17.736 E(BOND)=1200.838 E(ANGL)=700.837 | | E(DIHE)=2863.387 E(IMPR)=144.451 E(VDW )=1651.876 E(ELEC)=-25895.033 | | E(HARM)=0.000 E(CDIH)=9.493 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17072.244 E(kin)=2202.923 temperature=124.965 | | Etotal =-19275.166 grad(E)=17.736 E(BOND)=1205.471 E(ANGL)=692.232 | | E(DIHE)=2853.143 E(IMPR)=146.795 E(VDW )=1640.515 E(ELEC)=-25879.583 | | E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=57.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.781 E(kin)=17.106 temperature=0.970 | | Etotal =17.887 grad(E)=0.122 E(BOND)=21.276 E(ANGL)=10.513 | | E(DIHE)=5.089 E(IMPR)=5.574 E(VDW )=7.083 E(ELEC)=18.048 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16960.959 E(kin)=2222.644 temperature=126.083 | | Etotal =-19183.603 grad(E)=17.947 E(BOND)=1212.222 E(ANGL)=705.116 | | E(DIHE)=2847.062 E(IMPR)=151.217 E(VDW )=1563.363 E(ELEC)=-25729.506 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=57.628 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.722 E(kin)=33.892 temperature=1.923 | | Etotal =128.259 grad(E)=0.360 E(BOND)=25.499 E(ANGL)=25.335 | | E(DIHE)=5.689 E(IMPR)=9.938 E(VDW )=67.145 E(ELEC)=148.563 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00040 0.02000 -0.00324 ang. mom. [amu A/ps] : -47778.72090-203143.67361-214559.63079 kin. ener. [Kcal/mol] : 0.14517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17500.904 E(kin)=1741.137 temperature=98.769 | | Etotal =-19242.041 grad(E)=17.870 E(BOND)=1200.838 E(ANGL)=724.352 | | E(DIHE)=2863.387 E(IMPR)=144.451 E(VDW )=1651.876 E(ELEC)=-25895.033 | | E(HARM)=0.000 E(CDIH)=9.493 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 | ------------------------------------------------------------------------------- NBONDS: found 771590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17959.713 E(kin)=1774.883 temperature=100.683 | | Etotal =-19734.596 grad(E)=16.241 E(BOND)=1131.770 E(ANGL)=604.250 | | E(DIHE)=2844.243 E(IMPR)=128.782 E(VDW )=1679.260 E(ELEC)=-26184.302 | | E(HARM)=0.000 E(CDIH)=8.913 E(NCS )=0.000 E(NOE )=52.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17775.498 E(kin)=1819.385 temperature=103.208 | | Etotal =-19594.883 grad(E)=16.435 E(BOND)=1124.942 E(ANGL)=630.242 | | E(DIHE)=2848.082 E(IMPR)=132.161 E(VDW )=1649.441 E(ELEC)=-26045.482 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=57.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.460 E(kin)=31.308 temperature=1.776 | | Etotal =127.669 grad(E)=0.480 E(BOND)=32.904 E(ANGL)=26.004 | | E(DIHE)=6.805 E(IMPR)=7.004 E(VDW )=12.428 E(ELEC)=77.206 | | E(HARM)=0.000 E(CDIH)=0.929 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 | ------------------------------------------------------------------------------- NBONDS: found 772042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17999.886 E(kin)=1761.761 temperature=99.939 | | Etotal =-19761.647 grad(E)=15.870 E(BOND)=1148.250 E(ANGL)=585.477 | | E(DIHE)=2852.285 E(IMPR)=119.786 E(VDW )=1739.539 E(ELEC)=-26280.654 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=63.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17977.392 E(kin)=1766.894 temperature=100.230 | | Etotal =-19744.286 grad(E)=15.986 E(BOND)=1108.877 E(ANGL)=601.246 | | E(DIHE)=2844.579 E(IMPR)=125.313 E(VDW )=1706.779 E(ELEC)=-26195.440 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=55.155 | | 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)=8.097 E(kin)=14.136 temperature=0.802 | | Etotal =17.073 grad(E)=0.184 E(BOND)=27.190 E(ANGL)=9.099 | | E(DIHE)=4.431 E(IMPR)=4.344 E(VDW )=17.418 E(ELEC)=37.326 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17876.445 E(kin)=1793.140 temperature=101.719 | | Etotal =-19669.585 grad(E)=16.211 E(BOND)=1116.910 E(ANGL)=615.744 | | E(DIHE)=2846.330 E(IMPR)=128.737 E(VDW )=1678.110 E(ELEC)=-26120.461 | | E(HARM)=0.000 E(CDIH)=8.840 E(NCS )=0.000 E(NOE )=56.205 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.727 E(kin)=35.761 temperature=2.029 | | Etotal =117.795 grad(E)=0.427 E(BOND)=31.233 E(ANGL)=24.283 | | E(DIHE)=6.003 E(IMPR)=6.759 E(VDW )=32.417 E(ELEC)=96.430 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17996.786 E(kin)=1776.267 temperature=100.762 | | Etotal =-19773.052 grad(E)=16.115 E(BOND)=1140.713 E(ANGL)=614.479 | | E(DIHE)=2839.784 E(IMPR)=118.838 E(VDW )=1726.521 E(ELEC)=-26272.977 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=51.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18008.240 E(kin)=1763.154 temperature=100.018 | | Etotal =-19771.395 grad(E)=15.953 E(BOND)=1105.632 E(ANGL)=599.586 | | E(DIHE)=2842.080 E(IMPR)=124.769 E(VDW )=1714.918 E(ELEC)=-26224.246 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=56.724 | | 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)=5.484 E(kin)=12.761 temperature=0.724 | | Etotal =12.750 grad(E)=0.117 E(BOND)=25.492 E(ANGL)=13.277 | | E(DIHE)=4.841 E(IMPR)=5.239 E(VDW )=10.089 E(ELEC)=24.544 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17920.377 E(kin)=1783.144 temperature=101.152 | | Etotal =-19703.521 grad(E)=16.125 E(BOND)=1113.150 E(ANGL)=610.358 | | E(DIHE)=2844.913 E(IMPR)=127.414 E(VDW )=1690.379 E(ELEC)=-26155.056 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=56.378 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.822 E(kin)=33.266 temperature=1.887 | | Etotal =107.741 grad(E)=0.376 E(BOND)=29.920 E(ANGL)=22.581 | | E(DIHE)=5.988 E(IMPR)=6.565 E(VDW )=32.180 E(ELEC)=93.774 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17987.057 E(kin)=1759.717 temperature=99.823 | | Etotal =-19746.775 grad(E)=16.019 E(BOND)=1141.555 E(ANGL)=609.890 | | E(DIHE)=2842.413 E(IMPR)=130.463 E(VDW )=1703.919 E(ELEC)=-26239.155 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=58.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17989.917 E(kin)=1761.081 temperature=99.900 | | Etotal =-19750.998 grad(E)=16.001 E(BOND)=1103.598 E(ANGL)=603.471 | | E(DIHE)=2839.898 E(IMPR)=129.931 E(VDW )=1690.727 E(ELEC)=-26185.593 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=58.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.662 E(kin)=10.313 temperature=0.585 | | Etotal =12.292 grad(E)=0.112 E(BOND)=28.864 E(ANGL)=13.188 | | E(DIHE)=3.276 E(IMPR)=6.916 E(VDW )=15.809 E(ELEC)=32.255 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17937.762 E(kin)=1777.629 temperature=100.839 | | Etotal =-19715.391 grad(E)=16.094 E(BOND)=1110.762 E(ANGL)=608.636 | | E(DIHE)=2843.660 E(IMPR)=128.043 E(VDW )=1690.466 E(ELEC)=-26162.690 | | E(HARM)=0.000 E(CDIH)=8.839 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 200 steps ----------------------- | E(kin)+E(total)=118.982 E(kin)=30.787 temperature=1.746 | | Etotal =95.742 grad(E)=0.334 E(BOND)=29.947 E(ANGL)=20.852 | | E(DIHE)=5.856 E(IMPR)=6.744 E(VDW )=28.968 E(ELEC)=83.846 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00496 -0.00200 -0.00840 ang. mom. [amu A/ps] : 112498.89211 79114.05344 19946.38880 kin. ener. [Kcal/mol] : 0.03505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18426.029 E(kin)=1320.745 temperature=74.922 | | Etotal =-19746.775 grad(E)=16.019 E(BOND)=1141.555 E(ANGL)=609.890 | | E(DIHE)=2842.413 E(IMPR)=130.463 E(VDW )=1703.919 E(ELEC)=-26239.155 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=58.207 | | 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 774100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18892.996 E(kin)=1332.783 temperature=75.604 | | Etotal =-20225.779 grad(E)=14.094 E(BOND)=1024.261 E(ANGL)=517.802 | | E(DIHE)=2834.037 E(IMPR)=106.847 E(VDW )=1746.791 E(ELEC)=-26517.211 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=53.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18724.893 E(kin)=1379.040 temperature=78.228 | | Etotal =-20103.934 grad(E)=14.344 E(BOND)=1020.927 E(ANGL)=529.976 | | E(DIHE)=2837.844 E(IMPR)=111.503 E(VDW )=1666.142 E(ELEC)=-26332.603 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=54.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.664 E(kin)=34.720 temperature=1.970 | | Etotal =118.015 grad(E)=0.470 E(BOND)=34.071 E(ANGL)=22.881 | | E(DIHE)=3.992 E(IMPR)=6.280 E(VDW )=30.007 E(ELEC)=90.280 | | E(HARM)=0.000 E(CDIH)=1.069 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 774781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18968.658 E(kin)=1325.915 temperature=75.215 | | Etotal =-20294.573 grad(E)=13.783 E(BOND)=1049.313 E(ANGL)=478.454 | | E(DIHE)=2841.691 E(IMPR)=100.982 E(VDW )=1764.731 E(ELEC)=-26597.499 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=60.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18927.592 E(kin)=1331.091 temperature=75.508 | | Etotal =-20258.683 grad(E)=13.862 E(BOND)=1007.551 E(ANGL)=504.227 | | E(DIHE)=2837.386 E(IMPR)=103.404 E(VDW )=1774.575 E(ELEC)=-26549.681 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=55.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.254 E(kin)=12.640 temperature=0.717 | | Etotal =28.040 grad(E)=0.192 E(BOND)=29.656 E(ANGL)=13.715 | | E(DIHE)=2.577 E(IMPR)=3.311 E(VDW )=9.104 E(ELEC)=27.627 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18826.243 E(kin)=1355.066 temperature=76.868 | | Etotal =-20181.308 grad(E)=14.103 E(BOND)=1014.239 E(ANGL)=517.102 | | E(DIHE)=2837.615 E(IMPR)=107.454 E(VDW )=1720.359 E(ELEC)=-26441.142 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=55.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.436 E(kin)=35.460 temperature=2.012 | | Etotal =115.515 grad(E)=0.432 E(BOND)=32.632 E(ANGL)=22.838 | | E(DIHE)=3.368 E(IMPR)=6.450 E(VDW )=58.576 E(ELEC)=127.427 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18964.524 E(kin)=1333.273 temperature=75.632 | | Etotal =-20297.798 grad(E)=13.629 E(BOND)=1036.520 E(ANGL)=494.715 | | E(DIHE)=2839.527 E(IMPR)=96.238 E(VDW )=1794.416 E(ELEC)=-26622.175 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=54.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18962.878 E(kin)=1321.595 temperature=74.970 | | Etotal =-20284.473 grad(E)=13.757 E(BOND)=1005.050 E(ANGL)=500.137 | | E(DIHE)=2835.467 E(IMPR)=102.864 E(VDW )=1765.759 E(ELEC)=-26558.503 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=54.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.830 E(kin)=10.900 temperature=0.618 | | Etotal =13.090 grad(E)=0.107 E(BOND)=30.674 E(ANGL)=8.954 | | E(DIHE)=2.543 E(IMPR)=3.008 E(VDW )=11.077 E(ELEC)=32.281 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18871.788 E(kin)=1343.909 temperature=76.236 | | Etotal =-20215.696 grad(E)=13.988 E(BOND)=1011.176 E(ANGL)=511.447 | | E(DIHE)=2836.899 E(IMPR)=105.924 E(VDW )=1735.492 E(ELEC)=-26480.262 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=54.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.471 E(kin)=33.568 temperature=1.904 | | Etotal =106.386 grad(E)=0.394 E(BOND)=32.285 E(ANGL)=20.938 | | E(DIHE)=3.278 E(IMPR)=5.952 E(VDW )=52.786 E(ELEC)=119.303 | | E(HARM)=0.000 E(CDIH)=1.557 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 | ------------------------------------------------------------------------------- NBONDS: found 776448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18957.766 E(kin)=1301.804 temperature=73.847 | | Etotal =-20259.570 grad(E)=13.978 E(BOND)=1045.024 E(ANGL)=513.778 | | E(DIHE)=2843.703 E(IMPR)=109.989 E(VDW )=1762.924 E(ELEC)=-26599.760 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=56.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18964.741 E(kin)=1320.838 temperature=74.927 | | Etotal =-20285.579 grad(E)=13.744 E(BOND)=1007.440 E(ANGL)=504.071 | | E(DIHE)=2838.628 E(IMPR)=102.449 E(VDW )=1776.479 E(ELEC)=-26578.232 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=55.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.526 E(kin)=9.463 temperature=0.537 | | Etotal =10.105 grad(E)=0.107 E(BOND)=31.287 E(ANGL)=8.805 | | E(DIHE)=3.588 E(IMPR)=3.154 E(VDW )=8.762 E(ELEC)=24.865 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=2.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18895.026 E(kin)=1338.141 temperature=75.908 | | Etotal =-20233.167 grad(E)=13.927 E(BOND)=1010.242 E(ANGL)=509.603 | | E(DIHE)=2837.331 E(IMPR)=105.055 E(VDW )=1745.739 E(ELEC)=-26504.755 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=55.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.227 E(kin)=31.102 temperature=1.764 | | Etotal =97.107 grad(E)=0.361 E(BOND)=32.079 E(ANGL)=18.931 | | E(DIHE)=3.440 E(IMPR)=5.597 E(VDW )=49.234 E(ELEC)=112.379 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.01899 -0.01067 -0.00691 ang. mom. [amu A/ps] : 14292.29032 12123.68049-133575.97211 kin. ener. [Kcal/mol] : 0.18447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19381.299 E(kin)=878.270 temperature=49.821 | | Etotal =-20259.570 grad(E)=13.978 E(BOND)=1045.024 E(ANGL)=513.778 | | E(DIHE)=2843.703 E(IMPR)=109.989 E(VDW )=1762.924 E(ELEC)=-26599.760 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=56.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19849.604 E(kin)=908.141 temperature=51.516 | | Etotal =-20757.745 grad(E)=11.249 E(BOND)=924.412 E(ANGL)=416.230 | | E(DIHE)=2836.393 E(IMPR)=80.757 E(VDW )=1793.365 E(ELEC)=-26867.857 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=52.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19682.999 E(kin)=938.592 temperature=53.243 | | Etotal =-20621.591 grad(E)=11.872 E(BOND)=914.709 E(ANGL)=430.330 | | E(DIHE)=2834.941 E(IMPR)=88.101 E(VDW )=1753.146 E(ELEC)=-26705.423 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=55.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.834 E(kin)=36.334 temperature=2.061 | | Etotal =115.188 grad(E)=0.554 E(BOND)=33.188 E(ANGL)=22.210 | | E(DIHE)=3.082 E(IMPR)=5.473 E(VDW )=21.392 E(ELEC)=90.916 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19910.454 E(kin)=894.910 temperature=50.765 | | Etotal =-20805.364 grad(E)=11.051 E(BOND)=921.755 E(ANGL)=393.237 | | E(DIHE)=2832.593 E(IMPR)=83.891 E(VDW )=1825.296 E(ELEC)=-26922.122 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=54.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19890.950 E(kin)=888.388 temperature=50.395 | | Etotal =-20779.338 grad(E)=11.252 E(BOND)=898.497 E(ANGL)=408.269 | | E(DIHE)=2832.633 E(IMPR)=85.273 E(VDW )=1821.126 E(ELEC)=-26884.218 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=51.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.871 E(kin)=13.493 temperature=0.765 | | Etotal =18.007 grad(E)=0.196 E(BOND)=28.622 E(ANGL)=9.259 | | E(DIHE)=1.635 E(IMPR)=2.943 E(VDW )=12.814 E(ELEC)=36.106 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.287 | | 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)=-19786.975 E(kin)=913.490 temperature=51.819 | | Etotal =-20700.465 grad(E)=11.562 E(BOND)=906.603 E(ANGL)=419.300 | | E(DIHE)=2833.787 E(IMPR)=86.687 E(VDW )=1787.136 E(ELEC)=-26794.820 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=53.248 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.954 E(kin)=37.165 temperature=2.108 | | Etotal =114.094 grad(E)=0.519 E(BOND)=32.032 E(ANGL)=20.278 | | E(DIHE)=2.723 E(IMPR)=4.616 E(VDW )=38.292 E(ELEC)=113.034 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19921.911 E(kin)=890.465 temperature=50.513 | | Etotal =-20812.376 grad(E)=11.147 E(BOND)=896.662 E(ANGL)=393.825 | | E(DIHE)=2826.719 E(IMPR)=83.822 E(VDW )=1816.403 E(ELEC)=-26889.051 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=51.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19921.954 E(kin)=883.043 temperature=50.092 | | Etotal =-20804.997 grad(E)=11.153 E(BOND)=892.619 E(ANGL)=405.064 | | E(DIHE)=2829.582 E(IMPR)=82.971 E(VDW )=1817.645 E(ELEC)=-26893.327 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=52.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.618 E(kin)=11.123 temperature=0.631 | | Etotal =10.760 grad(E)=0.163 E(BOND)=28.874 E(ANGL)=9.245 | | E(DIHE)=2.045 E(IMPR)=2.571 E(VDW )=5.617 E(ELEC)=25.385 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=2.272 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19831.968 E(kin)=903.341 temperature=51.244 | | Etotal =-20735.309 grad(E)=11.426 E(BOND)=901.942 E(ANGL)=414.554 | | E(DIHE)=2832.385 E(IMPR)=85.448 E(VDW )=1797.306 E(ELEC)=-26827.656 | | E(HARM)=0.000 E(CDIH)=7.681 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.401 E(kin)=34.177 temperature=1.939 | | Etotal =105.570 grad(E)=0.475 E(BOND)=31.708 E(ANGL)=18.645 | | E(DIHE)=3.205 E(IMPR)=4.413 E(VDW )=34.567 E(ELEC)=104.350 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19884.838 E(kin)=867.830 temperature=49.229 | | Etotal =-20752.668 grad(E)=11.496 E(BOND)=917.224 E(ANGL)=417.171 | | E(DIHE)=2826.375 E(IMPR)=85.175 E(VDW )=1774.990 E(ELEC)=-26838.256 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=58.923 | | 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)=-19900.414 E(kin)=876.526 temperature=49.722 | | Etotal =-20776.940 grad(E)=11.230 E(BOND)=892.092 E(ANGL)=408.137 | | E(DIHE)=2826.996 E(IMPR)=86.691 E(VDW )=1777.688 E(ELEC)=-26829.535 | | E(HARM)=0.000 E(CDIH)=7.301 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.090 E(kin)=8.286 temperature=0.470 | | Etotal =12.995 grad(E)=0.148 E(BOND)=29.444 E(ANGL)=7.738 | | E(DIHE)=2.714 E(IMPR)=3.351 E(VDW )=14.886 E(ELEC)=31.344 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19849.079 E(kin)=896.637 temperature=50.863 | | Etotal =-20745.717 grad(E)=11.377 E(BOND)=899.479 E(ANGL)=412.950 | | E(DIHE)=2831.038 E(IMPR)=85.759 E(VDW )=1792.401 E(ELEC)=-26828.125 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=53.195 | | 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)=120.261 E(kin)=32.063 temperature=1.819 | | Etotal =93.413 grad(E)=0.426 E(BOND)=31.448 E(ANGL)=16.835 | | E(DIHE)=3.871 E(IMPR)=4.208 E(VDW )=31.995 E(ELEC)=91.722 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=2.332 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : -0.00254 0.00700 -0.00388 ang. mom. [amu A/ps] : 7872.06680 49034.77753 93046.16649 kin. ener. [Kcal/mol] : 0.02495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20312.915 E(kin)=439.753 temperature=24.946 | | Etotal =-20752.668 grad(E)=11.496 E(BOND)=917.224 E(ANGL)=417.171 | | E(DIHE)=2826.375 E(IMPR)=85.175 E(VDW )=1774.990 E(ELEC)=-26838.256 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=58.923 | | 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 779990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20787.623 E(kin)=460.933 temperature=26.147 | | Etotal =-21248.556 grad(E)=7.962 E(BOND)=798.562 E(ANGL)=311.587 | | E(DIHE)=2825.501 E(IMPR)=61.642 E(VDW )=1837.839 E(ELEC)=-27142.031 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=51.485 | | 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)=-20621.397 E(kin)=498.593 temperature=28.284 | | Etotal =-21119.990 grad(E)=8.661 E(BOND)=801.873 E(ANGL)=334.901 | | E(DIHE)=2824.650 E(IMPR)=67.936 E(VDW )=1775.478 E(ELEC)=-26983.321 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=52.205 | | 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)=143.594 E(kin)=35.719 temperature=2.026 | | Etotal =115.114 grad(E)=0.723 E(BOND)=23.576 E(ANGL)=21.534 | | E(DIHE)=1.843 E(IMPR)=6.331 E(VDW )=30.950 E(ELEC)=92.600 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20861.042 E(kin)=441.865 temperature=25.066 | | Etotal =-21302.908 grad(E)=7.569 E(BOND)=806.332 E(ANGL)=299.875 | | E(DIHE)=2824.619 E(IMPR)=59.520 E(VDW )=1885.627 E(ELEC)=-27238.738 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=53.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20829.850 E(kin)=449.116 temperature=25.477 | | Etotal =-21278.966 grad(E)=7.802 E(BOND)=784.915 E(ANGL)=312.415 | | E(DIHE)=2824.308 E(IMPR)=60.544 E(VDW )=1872.632 E(ELEC)=-27192.764 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=51.771 | | 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)=20.183 E(kin)=8.655 temperature=0.491 | | Etotal =20.098 grad(E)=0.256 E(BOND)=13.287 E(ANGL)=7.249 | | E(DIHE)=1.887 E(IMPR)=1.410 E(VDW )=17.729 E(ELEC)=34.426 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=0.950 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20725.623 E(kin)=473.855 temperature=26.880 | | Etotal =-21199.478 grad(E)=8.232 E(BOND)=793.394 E(ANGL)=323.658 | | E(DIHE)=2824.479 E(IMPR)=64.240 E(VDW )=1824.055 E(ELEC)=-27088.043 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=51.988 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.206 E(kin)=35.879 temperature=2.035 | | Etotal =114.656 grad(E)=0.692 E(BOND)=20.930 E(ANGL)=19.609 | | E(DIHE)=1.873 E(IMPR)=5.890 E(VDW )=54.734 E(ELEC)=125.883 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20850.638 E(kin)=448.540 temperature=25.444 | | Etotal =-21299.178 grad(E)=7.616 E(BOND)=787.053 E(ANGL)=305.626 | | E(DIHE)=2825.231 E(IMPR)=58.997 E(VDW )=1884.922 E(ELEC)=-27218.427 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=50.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20855.741 E(kin)=439.653 temperature=24.940 | | Etotal =-21295.394 grad(E)=7.696 E(BOND)=781.606 E(ANGL)=306.573 | | E(DIHE)=2824.498 E(IMPR)=61.108 E(VDW )=1883.668 E(ELEC)=-27210.327 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=50.400 | | 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)=3.445 E(kin)=5.801 temperature=0.329 | | Etotal =6.484 grad(E)=0.130 E(BOND)=11.409 E(ANGL)=3.740 | | E(DIHE)=1.283 E(IMPR)=2.047 E(VDW )=3.381 E(ELEC)=11.650 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=1.334 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20768.996 E(kin)=462.454 temperature=26.234 | | Etotal =-21231.450 grad(E)=8.053 E(BOND)=789.465 E(ANGL)=317.963 | | E(DIHE)=2824.485 E(IMPR)=63.196 E(VDW )=1843.926 E(ELEC)=-27128.804 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=51.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.228 E(kin)=33.606 temperature=1.906 | | Etotal =104.031 grad(E)=0.623 E(BOND)=19.139 E(ANGL)=18.052 | | E(DIHE)=1.699 E(IMPR)=5.168 E(VDW )=52.828 E(ELEC)=118.037 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20825.305 E(kin)=428.831 temperature=24.326 | | Etotal =-21254.136 grad(E)=8.088 E(BOND)=793.672 E(ANGL)=319.211 | | E(DIHE)=2826.217 E(IMPR)=61.664 E(VDW )=1867.425 E(ELEC)=-27177.354 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=49.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20843.076 E(kin)=437.384 temperature=24.811 | | Etotal =-21280.460 grad(E)=7.760 E(BOND)=781.713 E(ANGL)=307.945 | | E(DIHE)=2825.007 E(IMPR)=60.144 E(VDW )=1871.958 E(ELEC)=-27184.697 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=51.102 | | 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)=7.445 E(kin)=5.079 temperature=0.288 | | Etotal =10.503 grad(E)=0.121 E(BOND)=10.806 E(ANGL)=4.699 | | E(DIHE)=1.416 E(IMPR)=1.736 E(VDW )=11.155 E(ELEC)=18.046 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20787.516 E(kin)=456.186 temperature=25.878 | | Etotal =-21243.703 grad(E)=7.980 E(BOND)=787.527 E(ANGL)=315.459 | | E(DIHE)=2824.616 E(IMPR)=62.433 E(VDW )=1850.934 E(ELEC)=-27142.777 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=51.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.647 E(kin)=31.166 temperature=1.768 | | Etotal =92.708 grad(E)=0.558 E(BOND)=17.754 E(ANGL)=16.394 | | E(DIHE)=1.649 E(IMPR)=4.746 E(VDW )=47.660 E(ELEC)=105.435 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90526 -37.27346 6.75006 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21254.136 grad(E)=8.088 E(BOND)=793.672 E(ANGL)=319.211 | | E(DIHE)=2826.217 E(IMPR)=61.664 E(VDW )=1867.425 E(ELEC)=-27177.354 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=49.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21262.104 grad(E)=7.849 E(BOND)=790.055 E(ANGL)=315.747 | | E(DIHE)=2826.227 E(IMPR)=61.021 E(VDW )=1867.326 E(ELEC)=-27177.475 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=49.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.010 grad(E)=5.836 E(BOND)=761.634 E(ANGL)=289.750 | | E(DIHE)=2826.364 E(IMPR)=56.546 E(VDW )=1866.513 E(ELEC)=-27178.561 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=48.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.410 grad(E)=4.413 E(BOND)=722.428 E(ANGL)=265.895 | | E(DIHE)=2827.099 E(IMPR)=56.079 E(VDW )=1865.051 E(ELEC)=-27181.414 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=48.739 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.855 grad(E)=7.129 E(BOND)=698.692 E(ANGL)=259.581 | | E(DIHE)=2826.297 E(IMPR)=71.009 E(VDW )=1862.066 E(ELEC)=-27180.929 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=48.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21416.663 grad(E)=4.345 E(BOND)=704.752 E(ANGL)=261.174 | | E(DIHE)=2826.555 E(IMPR)=54.463 E(VDW )=1863.070 E(ELEC)=-27181.101 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=48.633 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.670 grad(E)=2.278 E(BOND)=689.572 E(ANGL)=253.242 | | E(DIHE)=2825.718 E(IMPR)=47.469 E(VDW )=1859.975 E(ELEC)=-27180.110 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=48.532 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21452.874 grad(E)=2.670 E(BOND)=688.031 E(ANGL)=251.827 | | E(DIHE)=2825.408 E(IMPR)=48.268 E(VDW )=1858.769 E(ELEC)=-27179.695 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=48.499 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21465.301 grad(E)=2.866 E(BOND)=683.481 E(ANGL)=248.167 | | E(DIHE)=2825.653 E(IMPR)=46.722 E(VDW )=1856.525 E(ELEC)=-27180.324 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=48.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21465.405 grad(E)=2.617 E(BOND)=683.688 E(ANGL)=248.354 | | E(DIHE)=2825.623 E(IMPR)=46.019 E(VDW )=1856.706 E(ELEC)=-27180.271 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=48.505 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.796 grad(E)=2.517 E(BOND)=679.203 E(ANGL)=244.520 | | E(DIHE)=2826.091 E(IMPR)=45.253 E(VDW )=1854.445 E(ELEC)=-27182.855 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=48.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.967 grad(E)=2.816 E(BOND)=678.968 E(ANGL)=244.222 | | E(DIHE)=2826.157 E(IMPR)=46.128 E(VDW )=1854.176 E(ELEC)=-27183.182 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=48.616 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21496.365 grad(E)=1.851 E(BOND)=676.317 E(ANGL)=240.668 | | E(DIHE)=2826.009 E(IMPR)=42.899 E(VDW )=1851.621 E(ELEC)=-27188.699 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=48.863 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21497.878 grad(E)=2.330 E(BOND)=676.793 E(ANGL)=240.180 | | E(DIHE)=2826.008 E(IMPR)=44.337 E(VDW )=1850.728 E(ELEC)=-27190.867 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21511.085 grad(E)=2.516 E(BOND)=675.746 E(ANGL)=238.139 | | E(DIHE)=2825.023 E(IMPR)=45.712 E(VDW )=1847.854 E(ELEC)=-27198.898 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=49.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.090 grad(E)=2.568 E(BOND)=675.792 E(ANGL)=238.137 | | E(DIHE)=2825.003 E(IMPR)=45.892 E(VDW )=1847.800 E(ELEC)=-27199.064 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=49.382 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.738 grad(E)=2.389 E(BOND)=677.410 E(ANGL)=236.102 | | E(DIHE)=2824.471 E(IMPR)=44.423 E(VDW )=1844.779 E(ELEC)=-27208.717 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=49.816 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21525.913 grad(E)=2.661 E(BOND)=677.982 E(ANGL)=236.076 | | E(DIHE)=2824.414 E(IMPR)=45.189 E(VDW )=1844.455 E(ELEC)=-27209.889 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=49.873 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.630 grad(E)=2.600 E(BOND)=679.367 E(ANGL)=232.668 | | E(DIHE)=2824.605 E(IMPR)=45.329 E(VDW )=1841.691 E(ELEC)=-27222.394 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=50.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21542.907 grad(E)=2.955 E(BOND)=680.054 E(ANGL)=232.580 | | E(DIHE)=2824.646 E(IMPR)=46.509 E(VDW )=1841.366 E(ELEC)=-27224.218 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=50.316 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.358 grad(E)=3.808 E(BOND)=684.894 E(ANGL)=231.564 | | E(DIHE)=2825.078 E(IMPR)=50.487 E(VDW )=1839.426 E(ELEC)=-27239.179 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=50.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21554.216 grad(E)=2.334 E(BOND)=682.269 E(ANGL)=231.310 | | E(DIHE)=2824.910 E(IMPR)=45.276 E(VDW )=1839.924 E(ELEC)=-27234.185 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=50.501 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21564.626 grad(E)=1.419 E(BOND)=682.595 E(ANGL)=229.578 | | E(DIHE)=2824.936 E(IMPR)=43.039 E(VDW )=1839.034 E(ELEC)=-27240.094 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=50.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.663 grad(E)=1.684 E(BOND)=685.198 E(ANGL)=229.059 | | E(DIHE)=2824.998 E(IMPR)=43.690 E(VDW )=1838.460 E(ELEC)=-27245.431 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=50.504 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21575.226 grad(E)=1.583 E(BOND)=684.883 E(ANGL)=228.482 | | E(DIHE)=2824.872 E(IMPR)=42.408 E(VDW )=1837.514 E(ELEC)=-27249.756 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=50.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21575.275 grad(E)=1.714 E(BOND)=685.028 E(ANGL)=228.537 | | E(DIHE)=2824.865 E(IMPR)=42.606 E(VDW )=1837.446 E(ELEC)=-27250.131 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=50.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.907 grad(E)=2.660 E(BOND)=683.112 E(ANGL)=228.059 | | E(DIHE)=2824.552 E(IMPR)=44.353 E(VDW )=1836.885 E(ELEC)=-27254.092 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=50.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21581.315 grad(E)=2.081 E(BOND)=683.247 E(ANGL)=227.992 | | E(DIHE)=2824.612 E(IMPR)=42.891 E(VDW )=1836.968 E(ELEC)=-27253.276 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=50.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.679 grad(E)=1.357 E(BOND)=680.990 E(ANGL)=227.311 | | E(DIHE)=2824.474 E(IMPR)=41.296 E(VDW )=1836.796 E(ELEC)=-27256.604 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=50.109 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21591.133 grad(E)=1.782 E(BOND)=680.545 E(ANGL)=227.600 | | E(DIHE)=2824.409 E(IMPR)=42.209 E(VDW )=1836.828 E(ELEC)=-27258.680 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=49.998 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.891 grad(E)=1.377 E(BOND)=678.468 E(ANGL)=227.310 | | E(DIHE)=2824.339 E(IMPR)=41.460 E(VDW )=1837.061 E(ELEC)=-27264.232 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=49.671 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.326 grad(E)=1.688 E(BOND)=678.538 E(ANGL)=227.592 | | E(DIHE)=2824.332 E(IMPR)=42.135 E(VDW )=1837.199 E(ELEC)=-27265.775 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=49.586 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.187 grad(E)=3.907 E(BOND)=678.133 E(ANGL)=228.402 | | E(DIHE)=2823.997 E(IMPR)=48.540 E(VDW )=1838.013 E(ELEC)=-27271.772 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=49.367 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.189 grad(E)=1.592 E(BOND)=677.586 E(ANGL)=227.601 | | E(DIHE)=2824.163 E(IMPR)=41.968 E(VDW )=1837.510 E(ELEC)=-27268.583 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=49.478 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.898 grad(E)=1.038 E(BOND)=676.546 E(ANGL)=227.364 | | E(DIHE)=2824.028 E(IMPR)=40.949 E(VDW )=1837.881 E(ELEC)=-27271.174 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=49.460 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.658 grad(E)=1.357 E(BOND)=676.480 E(ANGL)=227.585 | | E(DIHE)=2823.964 E(IMPR)=41.383 E(VDW )=1838.151 E(ELEC)=-27272.709 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=49.454 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.629 grad(E)=1.060 E(BOND)=675.867 E(ANGL)=226.526 | | E(DIHE)=2823.864 E(IMPR)=40.828 E(VDW )=1838.831 E(ELEC)=-27277.094 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=49.557 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.643 grad(E)=1.631 E(BOND)=676.589 E(ANGL)=226.352 | | E(DIHE)=2823.820 E(IMPR)=41.774 E(VDW )=1839.676 E(ELEC)=-27281.496 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=49.673 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21621.311 grad(E)=2.596 E(BOND)=679.514 E(ANGL)=226.434 | | E(DIHE)=2823.743 E(IMPR)=44.640 E(VDW )=1842.192 E(ELEC)=-27293.767 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=49.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21622.828 grad(E)=1.585 E(BOND)=678.032 E(ANGL)=226.072 | | E(DIHE)=2823.751 E(IMPR)=41.744 E(VDW )=1841.233 E(ELEC)=-27289.474 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=49.801 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.981 grad(E)=1.488 E(BOND)=679.922 E(ANGL)=226.037 | | E(DIHE)=2823.690 E(IMPR)=41.538 E(VDW )=1843.119 E(ELEC)=-27298.215 | | E(HARM)=0.000 E(CDIH)=6.076 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.996 grad(E)=1.570 E(BOND)=680.098 E(ANGL)=226.077 | | E(DIHE)=2823.689 E(IMPR)=41.679 E(VDW )=1843.235 E(ELEC)=-27298.711 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=49.855 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.908 grad(E)=1.910 E(BOND)=682.104 E(ANGL)=226.356 | | E(DIHE)=2823.268 E(IMPR)=42.278 E(VDW )=1845.538 E(ELEC)=-27307.356 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=49.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21632.125 grad(E)=1.526 E(BOND)=681.559 E(ANGL)=226.197 | | E(DIHE)=2823.341 E(IMPR)=41.533 E(VDW )=1845.085 E(ELEC)=-27305.748 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=49.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.436 grad(E)=1.210 E(BOND)=682.159 E(ANGL)=225.976 | | E(DIHE)=2822.975 E(IMPR)=41.394 E(VDW )=1846.939 E(ELEC)=-27311.663 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=49.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.485 grad(E)=1.341 E(BOND)=682.334 E(ANGL)=226.011 | | E(DIHE)=2822.938 E(IMPR)=41.649 E(VDW )=1847.169 E(ELEC)=-27312.357 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=49.800 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.774 grad(E)=0.944 E(BOND)=682.402 E(ANGL)=225.503 | | E(DIHE)=2822.872 E(IMPR)=40.721 E(VDW )=1848.910 E(ELEC)=-27316.885 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=49.700 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21641.126 grad(E)=1.199 E(BOND)=682.816 E(ANGL)=225.530 | | E(DIHE)=2822.863 E(IMPR)=40.967 E(VDW )=1849.612 E(ELEC)=-27318.598 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=49.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21643.786 grad(E)=1.833 E(BOND)=683.162 E(ANGL)=225.148 | | E(DIHE)=2822.539 E(IMPR)=41.961 E(VDW )=1851.839 E(ELEC)=-27324.087 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=49.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21644.019 grad(E)=1.403 E(BOND)=682.940 E(ANGL)=225.131 | | E(DIHE)=2822.607 E(IMPR)=41.195 E(VDW )=1851.330 E(ELEC)=-27322.877 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=49.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.698 grad(E)=0.901 E(BOND)=683.129 E(ANGL)=225.036 | | E(DIHE)=2822.315 E(IMPR)=40.397 E(VDW )=1853.094 E(ELEC)=-27327.321 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=49.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.991 grad(E)=1.121 E(BOND)=683.499 E(ANGL)=225.203 | | E(DIHE)=2822.216 E(IMPR)=40.620 E(VDW )=1853.783 E(ELEC)=-27328.974 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=49.525 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.727 grad(E)=0.817 E(BOND)=682.042 E(ANGL)=224.828 | | E(DIHE)=2822.028 E(IMPR)=40.326 E(VDW )=1855.119 E(ELEC)=-27331.763 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=49.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.804 grad(E)=1.179 E(BOND)=681.566 E(ANGL)=225.065 | | E(DIHE)=2821.882 E(IMPR)=40.788 E(VDW )=1856.403 E(ELEC)=-27334.257 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=49.856 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21653.546 grad(E)=2.549 E(BOND)=679.444 E(ANGL)=224.481 | | E(DIHE)=2821.750 E(IMPR)=43.638 E(VDW )=1859.237 E(ELEC)=-27338.226 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=50.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-21655.412 grad(E)=1.270 E(BOND)=680.030 E(ANGL)=224.478 | | E(DIHE)=2821.796 E(IMPR)=40.855 E(VDW )=1857.892 E(ELEC)=-27336.412 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=50.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.838 grad(E)=1.068 E(BOND)=678.907 E(ANGL)=224.043 | | E(DIHE)=2821.813 E(IMPR)=40.800 E(VDW )=1859.476 E(ELEC)=-27339.014 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=50.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21657.850 grad(E)=0.995 E(BOND)=678.939 E(ANGL)=224.048 | | E(DIHE)=2821.811 E(IMPR)=40.705 E(VDW )=1859.369 E(ELEC)=-27338.845 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=50.197 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.978 grad(E)=0.696 E(BOND)=678.828 E(ANGL)=223.944 | | E(DIHE)=2821.832 E(IMPR)=40.181 E(VDW )=1860.253 E(ELEC)=-27341.125 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=50.191 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21660.430 grad(E)=0.960 E(BOND)=679.042 E(ANGL)=224.051 | | E(DIHE)=2821.858 E(IMPR)=40.366 E(VDW )=1860.915 E(ELEC)=-27342.765 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=50.189 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21662.740 grad(E)=1.304 E(BOND)=679.608 E(ANGL)=224.036 | | E(DIHE)=2821.918 E(IMPR)=40.715 E(VDW )=1862.381 E(ELEC)=-27347.321 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=50.110 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21662.743 grad(E)=1.256 E(BOND)=679.569 E(ANGL)=224.023 | | E(DIHE)=2821.915 E(IMPR)=40.649 E(VDW )=1862.326 E(ELEC)=-27347.154 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.342 grad(E)=0.867 E(BOND)=680.445 E(ANGL)=224.134 | | E(DIHE)=2821.904 E(IMPR)=40.140 E(VDW )=1863.706 E(ELEC)=-27351.496 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=50.022 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.382 grad(E)=0.973 E(BOND)=680.639 E(ANGL)=224.200 | | E(DIHE)=2821.905 E(IMPR)=40.258 E(VDW )=1863.910 E(ELEC)=-27352.106 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=50.010 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.774 grad(E)=0.694 E(BOND)=680.568 E(ANGL)=223.735 | | E(DIHE)=2821.901 E(IMPR)=39.966 E(VDW )=1864.699 E(ELEC)=-27354.491 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=49.935 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.607 grad(E)=0.991 E(BOND)=681.097 E(ANGL)=223.641 | | E(DIHE)=2821.919 E(IMPR)=40.204 E(VDW )=1865.576 E(ELEC)=-27356.951 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=49.863 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21668.233 grad(E)=2.502 E(BOND)=682.457 E(ANGL)=223.647 | | E(DIHE)=2821.977 E(IMPR)=43.073 E(VDW )=1867.410 E(ELEC)=-27362.501 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=49.674 | | 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.131 grad(E)=1.061 E(BOND)=681.504 E(ANGL)=223.507 | | E(DIHE)=2821.939 E(IMPR)=40.278 E(VDW )=1866.411 E(ELEC)=-27359.577 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=49.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.184 grad(E)=0.706 E(BOND)=682.001 E(ANGL)=223.422 | | E(DIHE)=2821.959 E(IMPR)=39.987 E(VDW )=1867.369 E(ELEC)=-27362.531 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=49.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21672.465 grad(E)=0.922 E(BOND)=682.502 E(ANGL)=223.519 | | E(DIHE)=2821.978 E(IMPR)=40.217 E(VDW )=1867.903 E(ELEC)=-27364.098 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=49.631 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.610 grad(E)=0.792 E(BOND)=683.034 E(ANGL)=223.360 | | E(DIHE)=2822.003 E(IMPR)=39.928 E(VDW )=1869.232 E(ELEC)=-27367.599 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=49.586 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21674.718 grad(E)=0.980 E(BOND)=683.298 E(ANGL)=223.386 | | E(DIHE)=2822.017 E(IMPR)=40.125 E(VDW )=1869.618 E(ELEC)=-27368.576 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=49.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21676.814 grad(E)=0.990 E(BOND)=683.491 E(ANGL)=222.889 | | E(DIHE)=2821.887 E(IMPR)=40.293 E(VDW )=1871.414 E(ELEC)=-27372.337 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=49.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21676.825 grad(E)=0.923 E(BOND)=683.445 E(ANGL)=222.898 | | E(DIHE)=2821.895 E(IMPR)=40.200 E(VDW )=1871.294 E(ELEC)=-27372.093 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=49.605 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.860 grad(E)=0.787 E(BOND)=682.768 E(ANGL)=222.220 | | E(DIHE)=2821.781 E(IMPR)=40.114 E(VDW )=1872.812 E(ELEC)=-27374.219 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=49.666 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.876 grad(E)=0.860 E(BOND)=682.744 E(ANGL)=222.182 | | E(DIHE)=2821.773 E(IMPR)=40.206 E(VDW )=1872.967 E(ELEC)=-27374.428 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=49.673 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21680.780 grad(E)=0.896 E(BOND)=681.677 E(ANGL)=221.563 | | E(DIHE)=2821.788 E(IMPR)=40.311 E(VDW )=1874.571 E(ELEC)=-27376.353 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=49.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.789 grad(E)=0.960 E(BOND)=681.634 E(ANGL)=221.538 | | E(DIHE)=2821.790 E(IMPR)=40.386 E(VDW )=1874.692 E(ELEC)=-27376.494 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=49.710 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.875 grad(E)=1.238 E(BOND)=681.218 E(ANGL)=221.643 | | E(DIHE)=2821.742 E(IMPR)=40.756 E(VDW )=1876.525 E(ELEC)=-27379.431 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=49.716 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21682.124 grad(E)=0.815 E(BOND)=681.248 E(ANGL)=221.552 | | E(DIHE)=2821.752 E(IMPR)=40.243 E(VDW )=1875.961 E(ELEC)=-27378.547 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=49.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.567 grad(E)=0.562 E(BOND)=681.033 E(ANGL)=221.793 | | E(DIHE)=2821.708 E(IMPR)=39.900 E(VDW )=1876.825 E(ELEC)=-27380.532 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=49.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.036 grad(E)=0.776 E(BOND)=681.123 E(ANGL)=222.233 | | E(DIHE)=2821.675 E(IMPR)=39.956 E(VDW )=1877.700 E(ELEC)=-27382.477 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=49.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21684.968 grad(E)=1.444 E(BOND)=680.905 E(ANGL)=222.580 | | E(DIHE)=2821.639 E(IMPR)=40.602 E(VDW )=1879.255 E(ELEC)=-27385.724 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=49.708 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21685.220 grad(E)=0.958 E(BOND)=680.883 E(ANGL)=222.411 | | E(DIHE)=2821.648 E(IMPR)=40.017 E(VDW )=1878.754 E(ELEC)=-27384.700 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=49.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-21686.740 grad(E)=0.595 E(BOND)=680.751 E(ANGL)=222.364 | | E(DIHE)=2821.597 E(IMPR)=39.760 E(VDW )=1879.796 E(ELEC)=-27386.759 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=49.720 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21686.874 grad(E)=0.740 E(BOND)=680.820 E(ANGL)=222.423 | | E(DIHE)=2821.579 E(IMPR)=39.905 E(VDW )=1880.223 E(ELEC)=-27387.574 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=49.729 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.379 grad(E)=0.532 E(BOND)=681.085 E(ANGL)=222.038 | | E(DIHE)=2821.572 E(IMPR)=39.777 E(VDW )=1881.139 E(ELEC)=-27389.707 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=49.727 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.962 grad(E)=0.764 E(BOND)=681.751 E(ANGL)=221.843 | | E(DIHE)=2821.574 E(IMPR)=40.065 E(VDW )=1882.205 E(ELEC)=-27392.091 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=49.729 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21689.937 grad(E)=1.474 E(BOND)=683.469 E(ANGL)=222.073 | | E(DIHE)=2821.249 E(IMPR)=41.060 E(VDW )=1884.663 E(ELEC)=-27398.174 | | E(HARM)=0.000 E(CDIH)=6.033 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21690.325 grad(E)=0.924 E(BOND)=682.727 E(ANGL)=221.893 | | E(DIHE)=2821.356 E(IMPR)=40.263 E(VDW )=1883.792 E(ELEC)=-27396.062 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=49.700 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21691.500 grad(E)=0.864 E(BOND)=683.716 E(ANGL)=222.295 | | E(DIHE)=2821.145 E(IMPR)=40.209 E(VDW )=1885.495 E(ELEC)=-27400.103 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=49.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21691.522 grad(E)=0.750 E(BOND)=683.565 E(ANGL)=222.225 | | E(DIHE)=2821.170 E(IMPR)=40.110 E(VDW )=1885.285 E(ELEC)=-27399.614 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=49.685 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.678 grad(E)=0.509 E(BOND)=683.685 E(ANGL)=222.325 | | E(DIHE)=2821.176 E(IMPR)=39.811 E(VDW )=1886.249 E(ELEC)=-27401.660 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=49.697 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21693.011 grad(E)=0.689 E(BOND)=683.989 E(ANGL)=222.533 | | E(DIHE)=2821.191 E(IMPR)=39.896 E(VDW )=1887.133 E(ELEC)=-27403.490 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=49.710 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21694.461 grad(E)=0.673 E(BOND)=683.753 E(ANGL)=222.164 | | E(DIHE)=2821.180 E(IMPR)=39.817 E(VDW )=1888.769 E(ELEC)=-27405.904 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=49.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21694.494 grad(E)=0.782 E(BOND)=683.776 E(ANGL)=222.141 | | E(DIHE)=2821.181 E(IMPR)=39.906 E(VDW )=1889.061 E(ELEC)=-27406.325 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=49.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21695.440 grad(E)=1.107 E(BOND)=683.696 E(ANGL)=221.824 | | E(DIHE)=2821.124 E(IMPR)=40.224 E(VDW )=1891.123 E(ELEC)=-27409.300 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=49.845 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21695.582 grad(E)=0.787 E(BOND)=683.653 E(ANGL)=221.865 | | E(DIHE)=2821.137 E(IMPR)=39.866 E(VDW )=1890.568 E(ELEC)=-27408.512 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=49.829 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.999 grad(E)=0.581 E(BOND)=683.545 E(ANGL)=221.819 | | E(DIHE)=2821.046 E(IMPR)=39.612 E(VDW )=1892.085 E(ELEC)=-27411.035 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=49.843 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21697.141 grad(E)=0.759 E(BOND)=683.633 E(ANGL)=221.893 | | E(DIHE)=2821.010 E(IMPR)=39.718 E(VDW )=1892.752 E(ELEC)=-27412.120 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=49.850 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21698.130 grad(E)=1.040 E(BOND)=683.545 E(ANGL)=222.051 | | E(DIHE)=2820.946 E(IMPR)=40.070 E(VDW )=1894.778 E(ELEC)=-27415.525 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=49.847 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21698.239 grad(E)=0.771 E(BOND)=683.509 E(ANGL)=221.975 | | E(DIHE)=2820.959 E(IMPR)=39.747 E(VDW )=1894.286 E(ELEC)=-27414.712 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=49.847 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.574 grad(E)=0.534 E(BOND)=683.243 E(ANGL)=221.880 | | E(DIHE)=2821.020 E(IMPR)=39.464 E(VDW )=1895.756 E(ELEC)=-27416.898 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=49.834 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21699.640 grad(E)=0.647 E(BOND)=683.263 E(ANGL)=221.912 | | E(DIHE)=2821.040 E(IMPR)=39.521 E(VDW )=1896.171 E(ELEC)=-27417.500 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=49.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21700.637 grad(E)=0.769 E(BOND)=682.912 E(ANGL)=221.509 | | E(DIHE)=2821.081 E(IMPR)=39.690 E(VDW )=1897.428 E(ELEC)=-27419.184 | | E(HARM)=0.000 E(CDIH)=6.134 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.637 grad(E)=0.779 E(BOND)=682.910 E(ANGL)=221.505 | | E(DIHE)=2821.081 E(IMPR)=39.701 E(VDW )=1897.446 E(ELEC)=-27419.207 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=49.792 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.540 grad(E)=0.773 E(BOND)=682.787 E(ANGL)=221.273 | | E(DIHE)=2821.069 E(IMPR)=39.901 E(VDW )=1898.669 E(ELEC)=-27421.122 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=49.725 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.548 grad(E)=0.703 E(BOND)=682.781 E(ANGL)=221.282 | | E(DIHE)=2821.070 E(IMPR)=39.829 E(VDW )=1898.562 E(ELEC)=-27420.958 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=49.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.589 grad(E)=0.474 E(BOND)=682.876 E(ANGL)=221.354 | | E(DIHE)=2821.009 E(IMPR)=39.730 E(VDW )=1899.482 E(ELEC)=-27422.837 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=49.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.810 grad(E)=0.634 E(BOND)=683.089 E(ANGL)=221.489 | | E(DIHE)=2820.975 E(IMPR)=39.929 E(VDW )=1900.157 E(ELEC)=-27424.184 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=49.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.135 grad(E)=0.531 E(BOND)=683.478 E(ANGL)=221.519 | | E(DIHE)=2820.834 E(IMPR)=39.978 E(VDW )=1901.524 E(ELEC)=-27427.034 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=49.466 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21704.256 grad(E)=0.699 E(BOND)=683.783 E(ANGL)=221.627 | | E(DIHE)=2820.782 E(IMPR)=40.146 E(VDW )=1902.091 E(ELEC)=-27428.185 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=49.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.510 grad(E)=1.537 E(BOND)=684.454 E(ANGL)=221.316 | | E(DIHE)=2820.788 E(IMPR)=41.092 E(VDW )=1903.812 E(ELEC)=-27431.360 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=49.282 | | 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= 114 ------ stepsize= -0.0002 ----------------------- | Etotal =-21705.048 grad(E)=0.783 E(BOND)=684.067 E(ANGL)=221.397 | | E(DIHE)=2820.783 E(IMPR)=40.175 E(VDW )=1903.025 E(ELEC)=-27429.930 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=49.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.161 grad(E)=0.481 E(BOND)=684.228 E(ANGL)=221.075 | | E(DIHE)=2820.882 E(IMPR)=39.812 E(VDW )=1903.849 E(ELEC)=-27431.427 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=49.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.377 grad(E)=0.603 E(BOND)=684.512 E(ANGL)=220.982 | | E(DIHE)=2820.955 E(IMPR)=39.768 E(VDW )=1904.421 E(ELEC)=-27432.434 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=49.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.365 grad(E)=0.609 E(BOND)=684.370 E(ANGL)=221.034 | | E(DIHE)=2820.969 E(IMPR)=39.738 E(VDW )=1905.233 E(ELEC)=-27434.112 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=49.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.426 grad(E)=0.780 E(BOND)=684.391 E(ANGL)=221.093 | | E(DIHE)=2820.975 E(IMPR)=39.860 E(VDW )=1905.496 E(ELEC)=-27434.643 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=49.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.244 grad(E)=0.766 E(BOND)=684.643 E(ANGL)=221.494 | | E(DIHE)=2820.949 E(IMPR)=39.871 E(VDW )=1906.584 E(ELEC)=-27437.205 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=49.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.285 grad(E)=0.616 E(BOND)=684.556 E(ANGL)=221.397 | | E(DIHE)=2820.953 E(IMPR)=39.754 E(VDW )=1906.385 E(ELEC)=-27436.746 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=49.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.139 grad(E)=0.445 E(BOND)=684.563 E(ANGL)=221.357 | | E(DIHE)=2820.913 E(IMPR)=39.687 E(VDW )=1906.878 E(ELEC)=-27437.993 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=49.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.521 grad(E)=0.643 E(BOND)=684.777 E(ANGL)=221.442 | | E(DIHE)=2820.869 E(IMPR)=39.908 E(VDW )=1907.511 E(ELEC)=-27439.545 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=49.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21710.647 grad(E)=0.725 E(BOND)=684.577 E(ANGL)=221.322 | | E(DIHE)=2820.718 E(IMPR)=40.113 E(VDW )=1908.637 E(ELEC)=-27441.570 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=49.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.656 grad(E)=0.664 E(BOND)=684.569 E(ANGL)=221.316 | | E(DIHE)=2820.730 E(IMPR)=40.042 E(VDW )=1908.543 E(ELEC)=-27441.407 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=49.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.392 grad(E)=0.895 E(BOND)=683.914 E(ANGL)=221.372 | | E(DIHE)=2820.671 E(IMPR)=40.180 E(VDW )=1909.582 E(ELEC)=-27442.612 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=49.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21711.496 grad(E)=0.640 E(BOND)=684.026 E(ANGL)=221.317 | | E(DIHE)=2820.685 E(IMPR)=39.960 E(VDW )=1909.306 E(ELEC)=-27442.301 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=49.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.363 grad(E)=0.561 E(BOND)=683.571 E(ANGL)=221.404 | | E(DIHE)=2820.615 E(IMPR)=39.827 E(VDW )=1910.024 E(ELEC)=-27443.286 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=49.414 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21712.372 grad(E)=0.622 E(BOND)=683.540 E(ANGL)=221.429 | | E(DIHE)=2820.607 E(IMPR)=39.863 E(VDW )=1910.110 E(ELEC)=-27443.400 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=49.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.045 grad(E)=0.785 E(BOND)=683.666 E(ANGL)=221.613 | | E(DIHE)=2820.565 E(IMPR)=40.012 E(VDW )=1910.846 E(ELEC)=-27445.242 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=49.408 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21713.069 grad(E)=0.657 E(BOND)=683.625 E(ANGL)=221.570 | | E(DIHE)=2820.571 E(IMPR)=39.903 E(VDW )=1910.730 E(ELEC)=-27444.958 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=49.408 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.933 grad(E)=0.473 E(BOND)=684.069 E(ANGL)=221.715 | | E(DIHE)=2820.569 E(IMPR)=39.742 E(VDW )=1911.351 E(ELEC)=-27446.901 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=49.417 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.986 grad(E)=0.585 E(BOND)=684.272 E(ANGL)=221.801 | | E(DIHE)=2820.570 E(IMPR)=39.799 E(VDW )=1911.551 E(ELEC)=-27447.514 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=49.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.743 grad(E)=0.677 E(BOND)=684.486 E(ANGL)=221.740 | | E(DIHE)=2820.517 E(IMPR)=39.977 E(VDW )=1912.206 E(ELEC)=-27449.201 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.743 grad(E)=0.698 E(BOND)=684.498 E(ANGL)=221.741 | | E(DIHE)=2820.516 E(IMPR)=39.997 E(VDW )=1912.227 E(ELEC)=-27449.254 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.543 grad(E)=0.537 E(BOND)=684.693 E(ANGL)=221.649 | | E(DIHE)=2820.426 E(IMPR)=40.005 E(VDW )=1912.935 E(ELEC)=-27450.801 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=49.451 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.545 grad(E)=0.566 E(BOND)=684.715 E(ANGL)=221.651 | | E(DIHE)=2820.421 E(IMPR)=40.031 E(VDW )=1912.977 E(ELEC)=-27450.891 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=49.452 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.327 grad(E)=0.402 E(BOND)=684.845 E(ANGL)=221.420 | | E(DIHE)=2820.336 E(IMPR)=39.955 E(VDW )=1913.478 E(ELEC)=-27451.977 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=49.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.555 grad(E)=0.568 E(BOND)=685.105 E(ANGL)=221.302 | | E(DIHE)=2820.263 E(IMPR)=40.109 E(VDW )=1913.941 E(ELEC)=-27452.953 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=49.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21717.364 grad(E)=0.780 E(BOND)=685.815 E(ANGL)=221.519 | | E(DIHE)=2820.195 E(IMPR)=39.997 E(VDW )=1915.010 E(ELEC)=-27455.655 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=49.564 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.397 grad(E)=0.645 E(BOND)=685.659 E(ANGL)=221.455 | | E(DIHE)=2820.205 E(IMPR)=39.923 E(VDW )=1914.831 E(ELEC)=-27455.210 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=49.552 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.817 grad(E)=0.930 E(BOND)=686.099 E(ANGL)=221.785 | | E(DIHE)=2820.165 E(IMPR)=40.146 E(VDW )=1915.875 E(ELEC)=-27457.606 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=49.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.958 grad(E)=0.584 E(BOND)=685.910 E(ANGL)=221.644 | | E(DIHE)=2820.178 E(IMPR)=39.871 E(VDW )=1915.522 E(ELEC)=-27456.807 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=49.582 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.648 grad(E)=0.376 E(BOND)=685.790 E(ANGL)=221.620 | | E(DIHE)=2820.115 E(IMPR)=39.829 E(VDW )=1916.157 E(ELEC)=-27457.859 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=49.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21718.844 grad(E)=0.486 E(BOND)=685.824 E(ANGL)=221.680 | | E(DIHE)=2820.063 E(IMPR)=39.961 E(VDW )=1916.727 E(ELEC)=-27458.784 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=49.618 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21719.666 grad(E)=0.415 E(BOND)=685.387 E(ANGL)=221.226 | | E(DIHE)=2820.135 E(IMPR)=39.946 E(VDW )=1917.496 E(ELEC)=-27459.629 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=49.645 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.789 grad(E)=0.586 E(BOND)=685.259 E(ANGL)=221.053 | | E(DIHE)=2820.179 E(IMPR)=40.055 E(VDW )=1917.937 E(ELEC)=-27460.100 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=49.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21720.075 grad(E)=1.104 E(BOND)=684.914 E(ANGL)=220.900 | | E(DIHE)=2820.379 E(IMPR)=40.399 E(VDW )=1919.182 E(ELEC)=-27461.728 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=49.712 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21720.346 grad(E)=0.606 E(BOND)=685.000 E(ANGL)=220.927 | | E(DIHE)=2820.295 E(IMPR)=39.972 E(VDW )=1918.665 E(ELEC)=-27461.062 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=49.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.096 grad(E)=0.387 E(BOND)=684.820 E(ANGL)=221.087 | | E(DIHE)=2820.331 E(IMPR)=39.765 E(VDW )=1919.383 E(ELEC)=-27462.310 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=49.719 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21721.198 grad(E)=0.497 E(BOND)=684.815 E(ANGL)=221.233 | | E(DIHE)=2820.353 E(IMPR)=39.781 E(VDW )=1919.769 E(ELEC)=-27462.968 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=49.734 | | 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 783616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21721.889 grad(E)=0.455 E(BOND)=684.847 E(ANGL)=221.594 | | E(DIHE)=2820.412 E(IMPR)=39.614 E(VDW )=1920.381 E(ELEC)=-27464.559 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=49.730 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21721.922 grad(E)=0.562 E(BOND)=684.897 E(ANGL)=221.718 | | E(DIHE)=2820.430 E(IMPR)=39.650 E(VDW )=1920.551 E(ELEC)=-27464.992 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=49.729 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21722.282 grad(E)=0.912 E(BOND)=685.073 E(ANGL)=221.830 | | E(DIHE)=2820.473 E(IMPR)=39.817 E(VDW )=1921.318 E(ELEC)=-27466.637 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=49.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21722.404 grad(E)=0.579 E(BOND)=684.973 E(ANGL)=221.767 | | E(DIHE)=2820.458 E(IMPR)=39.592 E(VDW )=1921.058 E(ELEC)=-27466.088 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=49.700 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.025 grad(E)=0.382 E(BOND)=685.031 E(ANGL)=221.534 | | E(DIHE)=2820.434 E(IMPR)=39.512 E(VDW )=1921.554 E(ELEC)=-27466.915 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=49.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.081 grad(E)=0.482 E(BOND)=685.104 E(ANGL)=221.471 | | E(DIHE)=2820.426 E(IMPR)=39.584 E(VDW )=1921.758 E(ELEC)=-27467.248 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=49.640 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.755 grad(E)=0.359 E(BOND)=685.242 E(ANGL)=221.266 | | E(DIHE)=2820.349 E(IMPR)=39.642 E(VDW )=1922.227 E(ELEC)=-27468.221 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=49.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.923 grad(E)=0.515 E(BOND)=685.492 E(ANGL)=221.182 | | E(DIHE)=2820.291 E(IMPR)=39.823 E(VDW )=1922.613 E(ELEC)=-27469.000 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=49.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21724.180 grad(E)=1.032 E(BOND)=686.208 E(ANGL)=221.328 | | E(DIHE)=2820.157 E(IMPR)=40.346 E(VDW )=1923.588 E(ELEC)=-27471.444 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=49.526 | | 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= 160 ------ stepsize= -0.0002 ----------------------- | Etotal =-21724.420 grad(E)=0.575 E(BOND)=685.856 E(ANGL)=221.226 | | E(DIHE)=2820.210 E(IMPR)=39.897 E(VDW )=1923.184 E(ELEC)=-27470.445 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=49.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.058 grad(E)=0.383 E(BOND)=686.140 E(ANGL)=221.302 | | E(DIHE)=2820.116 E(IMPR)=39.772 E(VDW )=1923.770 E(ELEC)=-27471.840 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=49.532 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21725.114 grad(E)=0.486 E(BOND)=686.310 E(ANGL)=221.369 | | E(DIHE)=2820.079 E(IMPR)=39.815 E(VDW )=1924.007 E(ELEC)=-27472.393 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=49.527 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.711 grad(E)=0.431 E(BOND)=686.352 E(ANGL)=221.287 | | E(DIHE)=2819.998 E(IMPR)=39.733 E(VDW )=1924.528 E(ELEC)=-27473.306 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=49.520 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21725.750 grad(E)=0.546 E(BOND)=686.405 E(ANGL)=221.285 | | E(DIHE)=2819.973 E(IMPR)=39.791 E(VDW )=1924.704 E(ELEC)=-27473.606 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=49.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.263 grad(E)=0.629 E(BOND)=686.340 E(ANGL)=221.130 | | E(DIHE)=2819.869 E(IMPR)=39.675 E(VDW )=1925.303 E(ELEC)=-27474.249 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=49.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.283 grad(E)=0.519 E(BOND)=686.330 E(ANGL)=221.141 | | E(DIHE)=2819.885 E(IMPR)=39.629 E(VDW )=1925.204 E(ELEC)=-27474.146 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=49.510 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.801 grad(E)=0.475 E(BOND)=686.200 E(ANGL)=221.011 | | E(DIHE)=2819.792 E(IMPR)=39.551 E(VDW )=1925.631 E(ELEC)=-27474.655 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=49.501 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.806 grad(E)=0.521 E(BOND)=686.197 E(ANGL)=221.004 | | E(DIHE)=2819.782 E(IMPR)=39.573 E(VDW )=1925.677 E(ELEC)=-27474.709 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=49.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.292 grad(E)=0.527 E(BOND)=686.123 E(ANGL)=220.944 | | E(DIHE)=2819.663 E(IMPR)=39.656 E(VDW )=1926.155 E(ELEC)=-27475.552 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=49.495 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.294 grad(E)=0.492 E(BOND)=686.121 E(ANGL)=220.943 | | E(DIHE)=2819.670 E(IMPR)=39.629 E(VDW )=1926.123 E(ELEC)=-27475.497 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=49.495 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.826 grad(E)=0.364 E(BOND)=686.071 E(ANGL)=220.983 | | E(DIHE)=2819.617 E(IMPR)=39.596 E(VDW )=1926.515 E(ELEC)=-27476.370 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=49.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21727.860 grad(E)=0.451 E(BOND)=686.090 E(ANGL)=221.019 | | E(DIHE)=2819.601 E(IMPR)=39.660 E(VDW )=1926.645 E(ELEC)=-27476.653 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=49.486 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21728.460 grad(E)=0.357 E(BOND)=685.848 E(ANGL)=221.138 | | E(DIHE)=2819.533 E(IMPR)=39.577 E(VDW )=1927.006 E(ELEC)=-27477.300 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=49.459 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.498 grad(E)=0.449 E(BOND)=685.818 E(ANGL)=221.209 | | E(DIHE)=2819.513 E(IMPR)=39.617 E(VDW )=1927.127 E(ELEC)=-27477.509 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=49.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-21728.814 grad(E)=0.827 E(BOND)=685.382 E(ANGL)=221.436 | | E(DIHE)=2819.409 E(IMPR)=39.728 E(VDW )=1927.465 E(ELEC)=-27477.879 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=49.399 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21728.917 grad(E)=0.536 E(BOND)=685.485 E(ANGL)=221.335 | | E(DIHE)=2819.443 E(IMPR)=39.559 E(VDW )=1927.350 E(ELEC)=-27477.759 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=49.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.370 grad(E)=0.379 E(BOND)=685.310 E(ANGL)=221.385 | | E(DIHE)=2819.447 E(IMPR)=39.384 E(VDW )=1927.525 E(ELEC)=-27478.078 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=49.396 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.373 grad(E)=0.410 E(BOND)=685.303 E(ANGL)=221.395 | | E(DIHE)=2819.447 E(IMPR)=39.390 E(VDW )=1927.541 E(ELEC)=-27478.107 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=49.394 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.771 grad(E)=0.335 E(BOND)=685.457 E(ANGL)=221.311 | | E(DIHE)=2819.492 E(IMPR)=39.341 E(VDW )=1927.633 E(ELEC)=-27478.717 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=49.418 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.907 grad(E)=0.524 E(BOND)=685.696 E(ANGL)=221.276 | | E(DIHE)=2819.539 E(IMPR)=39.415 E(VDW )=1927.732 E(ELEC)=-27479.336 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=49.443 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.164 grad(E)=0.722 E(BOND)=686.334 E(ANGL)=221.184 | | E(DIHE)=2819.596 E(IMPR)=39.598 E(VDW )=1927.895 E(ELEC)=-27480.632 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=49.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21730.259 grad(E)=0.444 E(BOND)=686.088 E(ANGL)=221.197 | | E(DIHE)=2819.576 E(IMPR)=39.404 E(VDW )=1927.837 E(ELEC)=-27480.191 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=49.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.657 grad(E)=0.311 E(BOND)=686.238 E(ANGL)=221.037 | | E(DIHE)=2819.575 E(IMPR)=39.410 E(VDW )=1927.872 E(ELEC)=-27480.622 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=49.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.852 grad(E)=0.408 E(BOND)=686.558 E(ANGL)=220.897 | | E(DIHE)=2819.576 E(IMPR)=39.545 E(VDW )=1927.926 E(ELEC)=-27481.195 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=49.562 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21731.395 grad(E)=0.380 E(BOND)=686.671 E(ANGL)=220.582 | | E(DIHE)=2819.518 E(IMPR)=39.636 E(VDW )=1927.900 E(ELEC)=-27481.607 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=49.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21731.401 grad(E)=0.417 E(BOND)=686.700 E(ANGL)=220.558 | | E(DIHE)=2819.512 E(IMPR)=39.669 E(VDW )=1927.898 E(ELEC)=-27481.651 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=49.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-21731.843 grad(E)=0.596 E(BOND)=686.786 E(ANGL)=220.542 | | E(DIHE)=2819.475 E(IMPR)=39.708 E(VDW )=1927.881 E(ELEC)=-27482.251 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=49.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21731.860 grad(E)=0.495 E(BOND)=686.749 E(ANGL)=220.530 | | E(DIHE)=2819.481 E(IMPR)=39.653 E(VDW )=1927.882 E(ELEC)=-27482.154 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=49.653 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.173 grad(E)=0.582 E(BOND)=686.809 E(ANGL)=220.768 | | E(DIHE)=2819.481 E(IMPR)=39.710 E(VDW )=1927.898 E(ELEC)=-27482.869 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=49.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.208 grad(E)=0.428 E(BOND)=686.774 E(ANGL)=220.697 | | E(DIHE)=2819.481 E(IMPR)=39.621 E(VDW )=1927.892 E(ELEC)=-27482.696 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=49.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.586 grad(E)=0.313 E(BOND)=686.607 E(ANGL)=220.830 | | E(DIHE)=2819.487 E(IMPR)=39.588 E(VDW )=1927.916 E(ELEC)=-27483.008 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=49.682 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.661 grad(E)=0.438 E(BOND)=686.545 E(ANGL)=220.954 | | E(DIHE)=2819.492 E(IMPR)=39.654 E(VDW )=1927.935 E(ELEC)=-27483.221 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=49.685 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.945 grad(E)=0.585 E(BOND)=686.164 E(ANGL)=221.057 | | E(DIHE)=2819.493 E(IMPR)=39.729 E(VDW )=1927.979 E(ELEC)=-27483.310 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=49.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.991 grad(E)=0.412 E(BOND)=686.244 E(ANGL)=221.015 | | E(DIHE)=2819.492 E(IMPR)=39.626 E(VDW )=1927.965 E(ELEC)=-27483.286 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=49.669 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.367 grad(E)=0.322 E(BOND)=685.864 E(ANGL)=220.921 | | E(DIHE)=2819.441 E(IMPR)=39.603 E(VDW )=1927.972 E(ELEC)=-27483.124 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=49.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21733.396 grad(E)=0.411 E(BOND)=685.757 E(ANGL)=220.907 | | E(DIHE)=2819.424 E(IMPR)=39.647 E(VDW )=1927.977 E(ELEC)=-27483.065 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=49.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21733.697 grad(E)=0.557 E(BOND)=685.420 E(ANGL)=220.906 | | E(DIHE)=2819.403 E(IMPR)=39.753 E(VDW )=1927.964 E(ELEC)=-27483.082 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=49.633 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21733.716 grad(E)=0.441 E(BOND)=685.473 E(ANGL)=220.897 | | E(DIHE)=2819.407 E(IMPR)=39.678 E(VDW )=1927.966 E(ELEC)=-27483.079 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=49.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.119 grad(E)=0.310 E(BOND)=685.381 E(ANGL)=221.053 | | E(DIHE)=2819.436 E(IMPR)=39.564 E(VDW )=1927.930 E(ELEC)=-27483.385 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=49.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.148 grad(E)=0.385 E(BOND)=685.381 E(ANGL)=221.128 | | E(DIHE)=2819.446 E(IMPR)=39.577 E(VDW )=1927.920 E(ELEC)=-27483.491 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.327 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.955 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.155 E(NOE)= 1.200 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.901 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.974 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.964 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.276 ========== spectrum 1 restraint 60 ========== set-i-atoms 17 GLN HB2 set-j-atoms 18 VAL HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.625 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.863 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.163 E(NOE)= 1.323 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.177 E(NOE)= 1.565 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.283 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.800 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.379 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.693 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.123 E(NOE)= 0.758 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.278 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.903 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.193 E(NOE)= 1.865 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.685 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.991 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.540 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 729 ========== 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)= 0.583 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.622 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.321 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.187 E(NOE)= 1.741 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 779 ========== set-i-atoms 79 GLU HB1 set-j-atoms 80 LEU HN R= 3.183 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.327 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.260050E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.691 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.309 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.745 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.744805 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.271 1.329 -0.058 0.832 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.818 250.000 ( 98 N | 98 CA ) 1.407 1.458 -0.051 0.648 250.000 ( 99 CA | 99 C ) 1.473 1.525 -0.052 0.685 250.000 ( 98 C | 99 N ) 1.279 1.329 -0.050 0.630 250.000 ( 111 N | 111 CA ) 1.405 1.458 -0.053 0.709 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186615E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 HA ) 102.770 108.051 -5.280 0.425 50.000 ( 14 HA | 14 CA | 14 C ) 103.611 108.991 -5.381 0.441 50.000 ( 14 CB | 14 CA | 14 C ) 115.755 110.109 5.645 2.427 250.000 ( 17 CA | 17 CB | 17 HB2 ) 104.163 109.283 -5.120 0.399 50.000 ( 18 N | 18 CA | 18 C ) 105.786 111.140 -5.353 2.182 250.000 ( 22 HE2 | 22 NE2 | 22 CE1 ) 119.119 125.190 -6.070 0.561 50.000 ( 31 HN | 31 N | 31 CA ) 112.879 119.237 -6.358 0.616 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.297 109.283 -5.986 0.546 50.000 ( 30 C | 31 N | 31 HN ) 125.806 119.249 6.557 0.655 50.000 ( 38 HN | 38 N | 38 CA ) 113.709 119.237 -5.528 0.465 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.436 108.724 -7.288 0.809 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.744 108.724 5.020 0.384 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.300 108.693 5.607 0.479 50.000 ( 80 HN | 80 N | 80 CA ) 113.562 119.237 -5.675 0.490 50.000 ( 97 HN | 97 N | 97 CA ) 113.607 119.237 -5.630 0.483 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.994 109.283 -6.290 0.603 50.000 ( 117 CB | 117 OG | 117 HG ) 103.268 109.497 -6.229 0.591 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.375 109.283 -6.908 0.727 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.255 125.190 -5.935 0.536 50.000 ( 123 CB | 123 CG | 123 HG ) 101.621 109.249 -7.627 0.886 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.020 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02024 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 99 CA | 99 C | 100 N | 100 CA ) 173.996 180.000 6.004 1.098 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.949 180.000 5.051 0.777 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.166 180.000 5.834 1.037 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 3 RMS deviation= 0.930 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 0.929926 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 3.00000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5914 SELRPN: 1960 atoms have been selected out of 5914 SELRPN: 1960 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 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 5914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11862 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.469 grad(E)=2.507 E(BOND)=685.381 E(ANGL)=124.025 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1927.920 E(ELEC)=-27483.491 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 2 ------ stepsize= 0.3509 ----------------------- | Etotal =2277.867 grad(E)=109.988 E(BOND)=9397.315 E(ANGL)=15407.978 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=2434.190 E(ELEC)=-27838.311 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-21869.573 grad(E)=2.511 E(BOND)=686.075 E(ANGL)=124.158 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1927.811 E(ELEC)=-27484.311 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.745 grad(E)=2.508 E(BOND)=686.559 E(ANGL)=124.055 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1927.712 E(ELEC)=-27484.767 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21869.891 grad(E)=2.515 E(BOND)=687.711 E(ANGL)=123.902 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1927.519 E(ELEC)=-27485.719 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21870.411 grad(E)=2.510 E(BOND)=687.903 E(ANGL)=123.784 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1927.240 E(ELEC)=-27486.035 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-21870.763 grad(E)=2.515 E(BOND)=688.593 E(ANGL)=123.647 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1926.866 E(ELEC)=-27486.565 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-21870.035 grad(E)=2.642 E(BOND)=686.723 E(ANGL)=126.376 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1926.283 E(ELEC)=-27486.112 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21871.055 grad(E)=2.517 E(BOND)=687.749 E(ANGL)=124.280 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1926.629 E(ELEC)=-27486.408 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21871.333 grad(E)=2.507 E(BOND)=685.260 E(ANGL)=124.042 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1926.116 E(ELEC)=-27483.446 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.334 grad(E)=2.507 E(BOND)=685.365 E(ANGL)=124.048 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1926.139 E(ELEC)=-27483.581 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-21871.446 grad(E)=2.507 E(BOND)=685.223 E(ANGL)=124.033 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1925.981 E(ELEC)=-27483.378 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-21872.047 grad(E)=2.521 E(BOND)=684.160 E(ANGL)=123.994 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1924.625 E(ELEC)=-27481.521 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 14 ------ stepsize= 0.0014 ----------------------- | Etotal =-21872.087 grad(E)=2.532 E(BOND)=683.897 E(ANGL)=124.017 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1924.205 E(ELEC)=-27480.901 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-21872.460 grad(E)=2.538 E(BOND)=684.700 E(ANGL)=124.757 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1922.514 E(ELEC)=-27481.127 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-21872.587 grad(E)=2.516 E(BOND)=684.366 E(ANGL)=124.360 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1923.054 E(ELEC)=-27481.062 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21872.853 grad(E)=2.506 E(BOND)=684.815 E(ANGL)=124.051 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1922.579 E(ELEC)=-27480.994 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21872.867 grad(E)=2.506 E(BOND)=684.991 E(ANGL)=123.971 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1922.447 E(ELEC)=-27480.972 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21872.964 grad(E)=2.506 E(BOND)=685.711 E(ANGL)=124.005 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1922.366 E(ELEC)=-27481.742 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 20 ------ stepsize= 0.0047 ----------------------- | Etotal =-21873.397 grad(E)=2.531 E(BOND)=692.384 E(ANGL)=124.498 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1921.684 E(ELEC)=-27488.659 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21873.955 grad(E)=2.511 E(BOND)=694.924 E(ANGL)=123.116 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1920.961 E(ELEC)=-27489.652 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21873.960 grad(E)=2.513 E(BOND)=695.184 E(ANGL)=123.009 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1920.898 E(ELEC)=-27489.746 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-21874.220 grad(E)=2.508 E(BOND)=691.584 E(ANGL)=123.172 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1920.597 E(ELEC)=-27486.269 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21874.342 grad(E)=2.509 E(BOND)=687.099 E(ANGL)=123.413 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1920.229 E(ELEC)=-27481.779 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-21874.418 grad(E)=2.521 E(BOND)=683.478 E(ANGL)=125.845 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1919.590 E(ELEC)=-27480.026 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 26 ------ stepsize= -0.0004 ----------------------- | Etotal =-21874.477 grad(E)=2.510 E(BOND)=684.881 E(ANGL)=124.829 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1919.843 E(ELEC)=-27480.726 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-21874.619 grad(E)=2.510 E(BOND)=681.056 E(ANGL)=123.948 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1919.292 E(ELEC)=-27475.611 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.619 grad(E)=2.510 E(BOND)=680.875 E(ANGL)=123.908 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1919.266 E(ELEC)=-27475.364 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-21874.872 grad(E)=2.509 E(BOND)=680.710 E(ANGL)=124.059 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1919.036 E(ELEC)=-27475.372 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 30 ------ stepsize= 0.0019 ----------------------- | Etotal =-21875.252 grad(E)=2.520 E(BOND)=680.429 E(ANGL)=124.673 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1918.322 E(ELEC)=-27475.372 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-21875.656 grad(E)=2.517 E(BOND)=685.435 E(ANGL)=124.434 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1917.998 E(ELEC)=-27480.218 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-21875.717 grad(E)=2.510 E(BOND)=684.003 E(ANGL)=124.457 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1918.064 E(ELEC)=-27478.937 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-21875.716 grad(E)=2.522 E(BOND)=685.674 E(ANGL)=123.247 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1917.953 E(ELEC)=-27479.285 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.802 grad(E)=2.508 E(BOND)=684.814 E(ANGL)=123.792 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1918.007 E(ELEC)=-27479.111 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.886 grad(E)=2.507 E(BOND)=685.807 E(ANGL)=123.746 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1917.952 E(ELEC)=-27480.086 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 36 ------ stepsize= 0.0030 ----------------------- | Etotal =-21876.386 grad(E)=2.510 E(BOND)=694.919 E(ANGL)=123.365 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1917.492 E(ELEC)=-27488.857 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 37 ------ stepsize= 0.0018 ----------------------- | Etotal =-21876.467 grad(E)=2.516 E(BOND)=700.489 E(ANGL)=123.168 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1917.250 E(ELEC)=-27494.069 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-21876.176 grad(E)=2.593 E(BOND)=691.697 E(ANGL)=121.584 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1915.933 E(ELEC)=-27482.085 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21876.739 grad(E)=2.516 E(BOND)=696.755 E(ANGL)=122.293 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1916.684 E(ELEC)=-27489.166 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21877.027 grad(E)=2.507 E(BOND)=688.521 E(ANGL)=123.609 | | E(DIHE)=2819.446 E(IMPR)=1.359 E(VDW )=1916.071 E(ELEC)=-27481.924 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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 | ------------------------------------------------------------------------------- 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 5914 X-PLOR> vector do (refx=x) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 784037 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 =-24132.584 grad(E)=2.289 E(BOND)=688.521 E(ANGL)=123.609 | | E(DIHE)=563.889 E(IMPR)=1.359 E(VDW )=1916.071 E(ELEC)=-27481.924 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=49.637 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24141.708 grad(E)=1.931 E(BOND)=684.590 E(ANGL)=124.325 | | E(DIHE)=564.115 E(IMPR)=1.433 E(VDW )=1914.404 E(ELEC)=-27485.164 | | E(HARM)=0.010 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=49.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24161.377 grad(E)=2.304 E(BOND)=680.277 E(ANGL)=133.187 | | E(DIHE)=565.305 E(IMPR)=1.950 E(VDW )=1906.907 E(ELEC)=-27500.390 | | E(HARM)=0.334 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=48.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24190.567 grad(E)=1.774 E(BOND)=672.626 E(ANGL)=150.048 | | E(DIHE)=565.504 E(IMPR)=3.628 E(VDW )=1897.607 E(ELEC)=-27526.798 | | E(HARM)=1.487 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=42.567 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24190.583 grad(E)=1.819 E(BOND)=672.911 E(ANGL)=150.581 | | E(DIHE)=565.511 E(IMPR)=3.679 E(VDW )=1897.405 E(ELEC)=-27527.421 | | E(HARM)=1.526 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=42.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24214.925 grad(E)=1.496 E(BOND)=669.108 E(ANGL)=156.376 | | E(DIHE)=566.482 E(IMPR)=5.941 E(VDW )=1886.268 E(ELEC)=-27542.931 | | E(HARM)=2.918 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=38.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24218.533 grad(E)=2.063 E(BOND)=672.627 E(ANGL)=162.028 | | E(DIHE)=567.106 E(IMPR)=7.583 E(VDW )=1880.471 E(ELEC)=-27551.751 | | E(HARM)=4.045 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24230.360 grad(E)=2.439 E(BOND)=680.157 E(ANGL)=172.556 | | E(DIHE)=568.222 E(IMPR)=13.150 E(VDW )=1862.974 E(ELEC)=-27574.923 | | E(HARM)=8.117 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=33.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24236.491 grad(E)=1.415 E(BOND)=670.444 E(ANGL)=167.212 | | E(DIHE)=567.782 E(IMPR)=10.899 E(VDW )=1868.971 E(ELEC)=-27566.501 | | E(HARM)=6.389 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=34.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24248.474 grad(E)=1.068 E(BOND)=670.374 E(ANGL)=165.573 | | E(DIHE)=567.850 E(IMPR)=12.300 E(VDW )=1865.371 E(ELEC)=-27573.773 | | E(HARM)=7.390 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=33.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24250.931 grad(E)=1.488 E(BOND)=673.883 E(ANGL)=165.660 | | E(DIHE)=567.916 E(IMPR)=13.384 E(VDW )=1863.008 E(ELEC)=-27578.877 | | E(HARM)=8.226 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=33.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24259.728 grad(E)=1.714 E(BOND)=676.926 E(ANGL)=167.301 | | E(DIHE)=568.441 E(IMPR)=16.275 E(VDW )=1861.029 E(ELEC)=-27595.314 | | E(HARM)=10.693 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=32.168 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24261.250 grad(E)=1.172 E(BOND)=673.352 E(ANGL)=166.021 | | E(DIHE)=568.281 E(IMPR)=15.413 E(VDW )=1861.487 E(ELEC)=-27590.714 | | E(HARM)=9.921 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=32.445 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24270.329 grad(E)=0.904 E(BOND)=670.744 E(ANGL)=166.890 | | E(DIHE)=568.295 E(IMPR)=16.788 E(VDW )=1861.854 E(ELEC)=-27600.678 | | E(HARM)=11.264 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=32.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24272.142 grad(E)=1.288 E(BOND)=671.739 E(ANGL)=168.494 | | E(DIHE)=568.323 E(IMPR)=17.808 E(VDW )=1862.263 E(ELEC)=-27607.584 | | E(HARM)=12.326 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=32.165 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24279.176 grad(E)=1.500 E(BOND)=668.862 E(ANGL)=170.548 | | E(DIHE)=568.750 E(IMPR)=20.249 E(VDW )=1864.105 E(ELEC)=-27622.596 | | E(HARM)=15.418 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=32.719 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24280.225 grad(E)=1.051 E(BOND)=667.648 E(ANGL)=169.458 | | E(DIHE)=568.630 E(IMPR)=19.575 E(VDW )=1863.536 E(ELEC)=-27618.640 | | E(HARM)=14.530 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=32.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24287.582 grad(E)=0.817 E(BOND)=665.825 E(ANGL)=169.209 | | E(DIHE)=568.878 E(IMPR)=20.711 E(VDW )=1863.270 E(ELEC)=-27626.456 | | E(HARM)=16.240 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=32.545 | | 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= 0.0003 ----------------------- | Etotal =-24288.786 grad(E)=1.127 E(BOND)=666.684 E(ANGL)=169.775 | | E(DIHE)=569.034 E(IMPR)=21.425 E(VDW )=1863.211 E(ELEC)=-27631.111 | | E(HARM)=17.359 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=32.557 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24295.034 grad(E)=1.364 E(BOND)=668.577 E(ANGL)=173.856 | | E(DIHE)=569.548 E(IMPR)=23.655 E(VDW )=1860.467 E(ELEC)=-27646.599 | | E(HARM)=20.936 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=32.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24295.534 grad(E)=1.042 E(BOND)=666.887 E(ANGL)=172.631 | | E(DIHE)=569.433 E(IMPR)=23.158 E(VDW )=1861.011 E(ELEC)=-27643.278 | | E(HARM)=20.118 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=32.163 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24302.683 grad(E)=0.838 E(BOND)=665.838 E(ANGL)=175.960 | | E(DIHE)=569.873 E(IMPR)=24.593 E(VDW )=1858.063 E(ELEC)=-27653.871 | | E(HARM)=22.730 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=31.888 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24303.180 grad(E)=1.052 E(BOND)=666.534 E(ANGL)=177.536 | | E(DIHE)=570.028 E(IMPR)=25.105 E(VDW )=1857.124 E(ELEC)=-27657.469 | | E(HARM)=23.687 E(CDIH)=2.465 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24309.191 grad(E)=1.208 E(BOND)=667.693 E(ANGL)=181.185 | | E(DIHE)=570.660 E(IMPR)=26.400 E(VDW )=1852.871 E(ELEC)=-27669.015 | | E(HARM)=27.079 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=31.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24309.457 grad(E)=0.990 E(BOND)=666.628 E(ANGL)=180.311 | | E(DIHE)=570.547 E(IMPR)=26.168 E(VDW )=1853.564 E(ELEC)=-27667.039 | | E(HARM)=26.461 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=31.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24314.789 grad(E)=0.938 E(BOND)=666.885 E(ANGL)=182.282 | | E(DIHE)=571.158 E(IMPR)=27.002 E(VDW )=1850.556 E(ELEC)=-27675.364 | | E(HARM)=29.053 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=31.652 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24314.798 grad(E)=0.900 E(BOND)=666.724 E(ANGL)=182.159 | | E(DIHE)=571.132 E(IMPR)=26.967 E(VDW )=1850.672 E(ELEC)=-27675.028 | | E(HARM)=28.942 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=31.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24319.782 grad(E)=0.713 E(BOND)=665.020 E(ANGL)=185.278 | | E(DIHE)=571.610 E(IMPR)=27.690 E(VDW )=1849.157 E(ELEC)=-27682.993 | | E(HARM)=31.171 E(CDIH)=1.827 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24319.867 grad(E)=0.803 E(BOND)=665.166 E(ANGL)=185.880 | | E(DIHE)=571.683 E(IMPR)=27.803 E(VDW )=1848.950 E(ELEC)=-27684.173 | | E(HARM)=31.520 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=31.435 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24323.423 grad(E)=0.910 E(BOND)=663.875 E(ANGL)=188.923 | | E(DIHE)=572.228 E(IMPR)=28.371 E(VDW )=1848.410 E(ELEC)=-27691.840 | | E(HARM)=33.559 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24323.478 grad(E)=0.805 E(BOND)=663.703 E(ANGL)=188.505 | | E(DIHE)=572.167 E(IMPR)=28.305 E(VDW )=1848.461 E(ELEC)=-27690.996 | | E(HARM)=33.325 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=31.118 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24327.516 grad(E)=0.672 E(BOND)=663.101 E(ANGL)=188.736 | | E(DIHE)=572.644 E(IMPR)=28.639 E(VDW )=1848.262 E(ELEC)=-27696.856 | | E(HARM)=35.002 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=30.866 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24327.577 grad(E)=0.756 E(BOND)=663.315 E(ANGL)=188.884 | | E(DIHE)=572.712 E(IMPR)=28.691 E(VDW )=1848.247 E(ELEC)=-27697.665 | | E(HARM)=35.247 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=30.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24330.891 grad(E)=0.844 E(BOND)=663.780 E(ANGL)=189.300 | | E(DIHE)=573.185 E(IMPR)=29.018 E(VDW )=1847.928 E(ELEC)=-27703.707 | | E(HARM)=36.927 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=30.730 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24330.912 grad(E)=0.780 E(BOND)=663.568 E(ANGL)=189.215 | | E(DIHE)=573.150 E(IMPR)=28.991 E(VDW )=1847.945 E(ELEC)=-27703.259 | | E(HARM)=36.796 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=30.736 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24334.584 grad(E)=0.649 E(BOND)=663.267 E(ANGL)=190.536 | | E(DIHE)=573.507 E(IMPR)=29.547 E(VDW )=1847.386 E(ELEC)=-27709.611 | | E(HARM)=38.489 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=30.435 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24334.619 grad(E)=0.708 E(BOND)=663.452 E(ANGL)=190.756 | | E(DIHE)=573.546 E(IMPR)=29.610 E(VDW )=1847.337 E(ELEC)=-27710.286 | | E(HARM)=38.680 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=30.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24337.463 grad(E)=0.768 E(BOND)=663.506 E(ANGL)=191.416 | | E(DIHE)=573.903 E(IMPR)=30.225 E(VDW )=1846.400 E(ELEC)=-27715.225 | | E(HARM)=40.301 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=30.012 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24337.478 grad(E)=0.716 E(BOND)=663.368 E(ANGL)=191.334 | | E(DIHE)=573.879 E(IMPR)=30.182 E(VDW )=1846.458 E(ELEC)=-27714.895 | | E(HARM)=40.188 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=30.037 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24340.544 grad(E)=0.596 E(BOND)=663.145 E(ANGL)=191.729 | | E(DIHE)=574.295 E(IMPR)=30.540 E(VDW )=1844.973 E(ELEC)=-27718.523 | | E(HARM)=41.616 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=29.927 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24382.160 grad(E)=0.638 E(BOND)=663.145 E(ANGL)=191.729 | | E(DIHE)=574.295 E(IMPR)=30.540 E(VDW )=1844.973 E(ELEC)=-27718.523 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=29.927 | | 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= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-24376.173 grad(E)=2.245 E(BOND)=669.011 E(ANGL)=193.799 | | E(DIHE)=574.446 E(IMPR)=31.446 E(VDW )=1843.375 E(ELEC)=-27721.497 | | E(HARM)=0.100 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=30.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24383.724 grad(E)=0.550 E(BOND)=662.277 E(ANGL)=191.966 | | E(DIHE)=574.337 E(IMPR)=30.815 E(VDW )=1844.457 E(ELEC)=-27719.449 | | E(HARM)=0.010 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=30.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24385.380 grad(E)=0.387 E(BOND)=661.923 E(ANGL)=192.366 | | E(DIHE)=574.432 E(IMPR)=31.225 E(VDW )=1843.985 E(ELEC)=-27721.127 | | E(HARM)=0.038 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=29.988 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24385.769 grad(E)=0.528 E(BOND)=662.167 E(ANGL)=192.895 | | E(DIHE)=574.507 E(IMPR)=31.543 E(VDW )=1843.641 E(ELEC)=-27722.406 | | E(HARM)=0.077 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=29.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24388.008 grad(E)=0.560 E(BOND)=661.981 E(ANGL)=194.850 | | E(DIHE)=574.691 E(IMPR)=32.670 E(VDW )=1842.345 E(ELEC)=-27726.515 | | E(HARM)=0.218 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24388.078 grad(E)=0.668 E(BOND)=662.185 E(ANGL)=195.357 | | E(DIHE)=574.730 E(IMPR)=32.913 E(VDW )=1842.085 E(ELEC)=-27727.380 | | E(HARM)=0.260 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=29.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24390.803 grad(E)=0.541 E(BOND)=661.292 E(ANGL)=199.713 | | E(DIHE)=575.092 E(IMPR)=34.497 E(VDW )=1839.982 E(ELEC)=-27734.095 | | E(HARM)=0.593 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=29.815 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24390.895 grad(E)=0.641 E(BOND)=661.362 E(ANGL)=200.798 | | E(DIHE)=575.173 E(IMPR)=34.854 E(VDW )=1839.544 E(ELEC)=-27735.567 | | E(HARM)=0.689 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=29.833 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24393.329 grad(E)=0.647 E(BOND)=661.826 E(ANGL)=205.737 | | E(DIHE)=575.504 E(IMPR)=36.694 E(VDW )=1837.423 E(ELEC)=-27743.577 | | E(HARM)=1.300 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=29.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24393.334 grad(E)=0.622 E(BOND)=661.744 E(ANGL)=205.500 | | E(DIHE)=575.489 E(IMPR)=36.612 E(VDW )=1837.510 E(ELEC)=-27743.230 | | E(HARM)=1.268 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=29.798 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24395.548 grad(E)=0.610 E(BOND)=662.403 E(ANGL)=207.345 | | E(DIHE)=575.890 E(IMPR)=38.199 E(VDW )=1836.469 E(ELEC)=-27749.287 | | E(HARM)=1.979 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=29.440 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24395.553 grad(E)=0.583 E(BOND)=662.309 E(ANGL)=207.244 | | E(DIHE)=575.872 E(IMPR)=38.128 E(VDW )=1836.512 E(ELEC)=-27749.020 | | E(HARM)=1.943 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=29.456 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24397.767 grad(E)=0.545 E(BOND)=662.738 E(ANGL)=208.751 | | E(DIHE)=576.206 E(IMPR)=39.193 E(VDW )=1835.975 E(ELEC)=-27754.424 | | E(HARM)=2.664 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=29.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24397.808 grad(E)=0.620 E(BOND)=663.002 E(ANGL)=209.046 | | E(DIHE)=576.259 E(IMPR)=39.361 E(VDW )=1835.901 E(ELEC)=-27755.263 | | E(HARM)=2.789 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=29.284 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24400.431 grad(E)=0.553 E(BOND)=662.925 E(ANGL)=209.906 | | E(DIHE)=576.548 E(IMPR)=40.367 E(VDW )=1836.281 E(ELEC)=-27761.456 | | E(HARM)=3.761 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=29.236 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24400.499 grad(E)=0.646 E(BOND)=663.149 E(ANGL)=210.168 | | E(DIHE)=576.604 E(IMPR)=40.562 E(VDW )=1836.366 E(ELEC)=-27762.630 | | E(HARM)=3.968 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=29.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24403.225 grad(E)=0.668 E(BOND)=662.713 E(ANGL)=211.272 | | E(DIHE)=577.227 E(IMPR)=41.423 E(VDW )=1837.299 E(ELEC)=-27769.427 | | E(HARM)=5.368 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=28.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24403.225 grad(E)=0.679 E(BOND)=662.732 E(ANGL)=211.300 | | E(DIHE)=577.237 E(IMPR)=41.438 E(VDW )=1837.316 E(ELEC)=-27769.543 | | E(HARM)=5.394 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=28.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24406.108 grad(E)=0.645 E(BOND)=662.047 E(ANGL)=212.529 | | E(DIHE)=577.676 E(IMPR)=42.048 E(VDW )=1838.298 E(ELEC)=-27776.505 | | E(HARM)=7.009 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=28.856 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24406.118 grad(E)=0.684 E(BOND)=662.109 E(ANGL)=212.641 | | E(DIHE)=577.705 E(IMPR)=42.089 E(VDW )=1838.364 E(ELEC)=-27776.943 | | E(HARM)=7.120 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=28.854 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24409.084 grad(E)=0.647 E(BOND)=661.590 E(ANGL)=213.389 | | E(DIHE)=578.289 E(IMPR)=42.528 E(VDW )=1838.813 E(ELEC)=-27783.650 | | E(HARM)=9.102 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24409.086 grad(E)=0.660 E(BOND)=661.618 E(ANGL)=213.417 | | E(DIHE)=578.301 E(IMPR)=42.538 E(VDW )=1838.824 E(ELEC)=-27783.793 | | E(HARM)=9.148 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=28.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24411.605 grad(E)=0.702 E(BOND)=662.216 E(ANGL)=214.002 | | E(DIHE)=578.905 E(IMPR)=42.798 E(VDW )=1837.974 E(ELEC)=-27789.857 | | E(HARM)=11.245 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=28.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24411.625 grad(E)=0.644 E(BOND)=662.045 E(ANGL)=213.910 | | E(DIHE)=578.855 E(IMPR)=42.775 E(VDW )=1838.036 E(ELEC)=-27789.363 | | E(HARM)=11.063 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=28.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24413.715 grad(E)=0.621 E(BOND)=663.333 E(ANGL)=214.701 | | E(DIHE)=579.295 E(IMPR)=42.968 E(VDW )=1836.379 E(ELEC)=-27794.293 | | E(HARM)=12.960 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=28.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24413.750 grad(E)=0.550 E(BOND)=663.045 E(ANGL)=214.553 | | E(DIHE)=579.244 E(IMPR)=42.943 E(VDW )=1836.559 E(ELEC)=-27793.734 | | E(HARM)=12.734 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=28.988 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24415.313 grad(E)=0.451 E(BOND)=662.670 E(ANGL)=215.559 | | E(DIHE)=579.619 E(IMPR)=43.048 E(VDW )=1835.118 E(ELEC)=-27796.327 | | E(HARM)=13.978 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=29.054 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24415.313 grad(E)=0.452 E(BOND)=662.673 E(ANGL)=215.563 | | E(DIHE)=579.620 E(IMPR)=43.049 E(VDW )=1835.113 E(ELEC)=-27796.336 | | E(HARM)=13.982 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=29.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24416.538 grad(E)=0.388 E(BOND)=661.903 E(ANGL)=217.160 | | E(DIHE)=579.815 E(IMPR)=43.155 E(VDW )=1833.888 E(ELEC)=-27798.238 | | E(HARM)=14.764 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=29.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24416.568 grad(E)=0.452 E(BOND)=661.888 E(ANGL)=217.495 | | E(DIHE)=579.851 E(IMPR)=43.177 E(VDW )=1833.667 E(ELEC)=-27798.589 | | E(HARM)=14.914 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=29.069 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24417.614 grad(E)=0.464 E(BOND)=661.114 E(ANGL)=219.208 | | E(DIHE)=580.119 E(IMPR)=43.385 E(VDW )=1832.386 E(ELEC)=-27800.792 | | E(HARM)=15.779 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=29.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-24417.643 grad(E)=0.394 E(BOND)=661.117 E(ANGL)=218.928 | | E(DIHE)=580.081 E(IMPR)=43.354 E(VDW )=1832.563 E(ELEC)=-27800.480 | | E(HARM)=15.652 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=29.082 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24418.527 grad(E)=0.373 E(BOND)=660.532 E(ANGL)=219.766 | | E(DIHE)=580.246 E(IMPR)=43.544 E(VDW )=1831.937 E(ELEC)=-27801.783 | | E(HARM)=16.121 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24418.534 grad(E)=0.404 E(BOND)=660.520 E(ANGL)=219.858 | | E(DIHE)=580.262 E(IMPR)=43.562 E(VDW )=1831.881 E(ELEC)=-27801.903 | | E(HARM)=16.166 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=29.189 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24419.497 grad(E)=0.361 E(BOND)=660.202 E(ANGL)=220.152 | | E(DIHE)=580.382 E(IMPR)=43.857 E(VDW )=1831.297 E(ELEC)=-27803.382 | | E(HARM)=16.604 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=29.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24419.503 grad(E)=0.391 E(BOND)=660.219 E(ANGL)=220.195 | | E(DIHE)=580.393 E(IMPR)=43.884 E(VDW )=1831.248 E(ELEC)=-27803.512 | | E(HARM)=16.644 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=29.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24420.353 grad(E)=0.387 E(BOND)=661.103 E(ANGL)=219.578 | | E(DIHE)=580.574 E(IMPR)=44.266 E(VDW )=1830.548 E(ELEC)=-27804.981 | | E(HARM)=17.048 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=29.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24420.356 grad(E)=0.364 E(BOND)=661.022 E(ANGL)=219.602 | | E(DIHE)=580.563 E(IMPR)=44.242 E(VDW )=1830.588 E(ELEC)=-27804.894 | | E(HARM)=17.023 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=29.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24420.944 grad(E)=0.392 E(BOND)=662.130 E(ANGL)=218.530 | | E(DIHE)=580.661 E(IMPR)=44.605 E(VDW )=1830.197 E(ELEC)=-27806.008 | | E(HARM)=17.269 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=29.564 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90500 -37.27380 6.75058 velocity [A/ps] : -0.01689 -0.02059 -0.01741 ang. mom. [amu A/ps] : 91159.27294 -77309.86092 6191.44493 kin. ener. [Kcal/mol] : 0.35769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90500 -37.27380 6.75058 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22675.703 E(kin)=1762.509 temperature=99.981 | | Etotal =-24438.213 grad(E)=0.425 E(BOND)=662.130 E(ANGL)=218.530 | | E(DIHE)=580.661 E(IMPR)=44.605 E(VDW )=1830.197 E(ELEC)=-27806.008 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20580.704 E(kin)=1438.171 temperature=81.583 | | Etotal =-22018.875 grad(E)=16.554 E(BOND)=1344.469 E(ANGL)=662.456 | | E(DIHE)=595.909 E(IMPR)=74.427 E(VDW )=1809.159 E(ELEC)=-26972.380 | | E(HARM)=425.889 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=35.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21470.318 E(kin)=1419.508 temperature=80.524 | | Etotal =-22889.826 grad(E)=12.838 E(BOND)=1004.798 E(ANGL)=518.913 | | E(DIHE)=587.870 E(IMPR)=60.276 E(VDW )=1855.758 E(ELEC)=-27316.048 | | E(HARM)=359.813 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=34.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=665.456 E(kin)=173.740 temperature=9.856 | | Etotal =586.441 grad(E)=2.486 E(BOND)=111.266 E(ANGL)=104.601 | | E(DIHE)=5.116 E(IMPR)=8.721 E(VDW )=41.420 E(ELEC)=318.553 | | E(HARM)=149.026 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20922.154 E(kin)=1812.649 temperature=102.826 | | Etotal =-22734.803 grad(E)=15.146 E(BOND)=990.222 E(ANGL)=625.249 | | E(DIHE)=610.679 E(IMPR)=65.482 E(VDW )=1939.153 E(ELEC)=-27394.128 | | E(HARM)=384.854 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=37.546 | | 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)=-20669.960 E(kin)=1833.299 temperature=103.997 | | Etotal =-22503.259 grad(E)=14.638 E(BOND)=1083.006 E(ANGL)=606.715 | | E(DIHE)=605.608 E(IMPR)=74.303 E(VDW )=1873.379 E(ELEC)=-27207.004 | | E(HARM)=419.736 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=35.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.595 E(kin)=153.588 temperature=8.713 | | Etotal =227.841 grad(E)=1.834 E(BOND)=103.832 E(ANGL)=77.651 | | E(DIHE)=4.216 E(IMPR)=3.888 E(VDW )=34.901 E(ELEC)=168.531 | | E(HARM)=26.338 E(CDIH)=1.299 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 100 steps ----------------------------- | E(kin)+E(total)=-21070.139 E(kin)=1626.404 temperature=92.261 | | Etotal =-22696.542 grad(E)=13.738 E(BOND)=1043.902 E(ANGL)=562.814 | | E(DIHE)=596.739 E(IMPR)=67.289 E(VDW )=1864.569 E(ELEC)=-27261.526 | | E(HARM)=389.774 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=35.082 | | 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 100 steps ----------------------- | E(kin)+E(total)=627.180 E(kin)=263.994 temperature=14.976 | | Etotal =485.048 grad(E)=2.362 E(BOND)=114.498 E(ANGL)=102.043 | | E(DIHE)=10.031 E(IMPR)=9.735 E(VDW )=39.300 E(ELEC)=260.599 | | E(HARM)=111.126 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.502 | | 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 784828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20815.092 E(kin)=1792.213 temperature=101.666 | | Etotal =-22607.304 grad(E)=13.963 E(BOND)=1026.546 E(ANGL)=563.086 | | E(DIHE)=611.277 E(IMPR)=65.126 E(VDW )=1879.967 E(ELEC)=-27205.278 | | E(HARM)=408.704 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=36.906 | | 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)=-20869.168 E(kin)=1744.605 temperature=98.966 | | Etotal =-22613.774 grad(E)=14.221 E(BOND)=1065.205 E(ANGL)=580.350 | | E(DIHE)=612.357 E(IMPR)=60.174 E(VDW )=1907.054 E(ELEC)=-27279.394 | | E(HARM)=401.636 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=33.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.165 E(kin)=108.303 temperature=6.144 | | Etotal =112.352 grad(E)=1.378 E(BOND)=85.425 E(ANGL)=49.062 | | E(DIHE)=0.876 E(IMPR)=2.226 E(VDW )=22.480 E(ELEC)=49.194 | | E(HARM)=15.951 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=2.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21003.149 E(kin)=1665.804 temperature=94.496 | | Etotal =-22668.953 grad(E)=13.899 E(BOND)=1051.003 E(ANGL)=568.659 | | E(DIHE)=601.945 E(IMPR)=64.918 E(VDW )=1878.730 E(ELEC)=-27267.482 | | E(HARM)=393.728 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=34.605 | | 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 150 steps ----------------------- | E(kin)+E(total)=521.553 E(kin)=231.250 temperature=13.118 | | Etotal =403.209 grad(E)=2.099 E(BOND)=106.175 E(ANGL)=88.389 | | E(DIHE)=11.025 E(IMPR)=8.723 E(VDW )=39.990 E(ELEC)=214.831 | | E(HARM)=91.371 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.556 | | 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 783953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20911.825 E(kin)=1783.418 temperature=101.167 | | Etotal =-22695.243 grad(E)=13.802 E(BOND)=1029.282 E(ANGL)=574.083 | | E(DIHE)=596.630 E(IMPR)=64.107 E(VDW )=1875.793 E(ELEC)=-27266.417 | | E(HARM)=393.407 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=33.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20856.911 E(kin)=1780.638 temperature=101.010 | | Etotal =-22637.549 grad(E)=14.232 E(BOND)=1045.604 E(ANGL)=583.587 | | E(DIHE)=604.665 E(IMPR)=67.648 E(VDW )=1892.867 E(ELEC)=-27273.840 | | E(HARM)=403.618 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=33.425 | | 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)=24.883 E(kin)=74.710 temperature=4.238 | | Etotal =74.783 grad(E)=0.764 E(BOND)=68.418 E(ANGL)=26.490 | | E(DIHE)=5.231 E(IMPR)=1.466 E(VDW )=9.701 E(ELEC)=39.494 | | E(HARM)=3.818 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20966.589 E(kin)=1694.513 temperature=96.124 | | Etotal =-22661.102 grad(E)=13.982 E(BOND)=1049.653 E(ANGL)=572.391 | | E(DIHE)=602.625 E(IMPR)=65.600 E(VDW )=1882.265 E(ELEC)=-27269.071 | | E(HARM)=396.201 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=34.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=456.265 E(kin)=209.703 temperature=11.896 | | Etotal =351.449 grad(E)=1.863 E(BOND)=98.136 E(ANGL)=77.953 | | E(DIHE)=9.969 E(IMPR)=7.681 E(VDW )=35.502 E(ELEC)=187.114 | | E(HARM)=79.269 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.877 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90399 -37.27275 6.75019 velocity [A/ps] : 0.00099 0.02036 0.02427 ang. mom. [amu A/ps] : 86887.99830 -31070.65416 -99238.83020 kin. ener. [Kcal/mol] : 0.35509 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90399 -37.27275 6.75019 velocity [A/ps] : -0.00800 -0.01674 0.01168 ang. mom. [amu A/ps] : 43855.38847 18218.17112 102076.49540 kin. ener. [Kcal/mol] : 0.16981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90399 -37.27275 6.75019 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19553.979 E(kin)=3534.670 temperature=200.510 | | Etotal =-23088.650 grad(E)=13.428 E(BOND)=1029.282 E(ANGL)=574.083 | | E(DIHE)=596.630 E(IMPR)=64.107 E(VDW )=1875.793 E(ELEC)=-27266.417 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=33.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16966.967 E(kin)=3270.233 temperature=185.510 | | Etotal =-20237.201 grad(E)=22.859 E(BOND)=1821.836 E(ANGL)=1049.841 | | E(DIHE)=614.115 E(IMPR)=80.901 E(VDW )=1836.491 E(ELEC)=-26505.771 | | E(HARM)=816.395 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=37.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18013.856 E(kin)=3100.580 temperature=175.886 | | Etotal =-21114.436 grad(E)=20.390 E(BOND)=1508.162 E(ANGL)=904.383 | | E(DIHE)=606.370 E(IMPR)=73.804 E(VDW )=1892.986 E(ELEC)=-26830.057 | | E(HARM)=684.567 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=37.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=837.221 E(kin)=226.834 temperature=12.868 | | Etotal =712.285 grad(E)=1.917 E(BOND)=133.031 E(ANGL)=123.895 | | E(DIHE)=5.971 E(IMPR)=7.923 E(VDW )=65.024 E(ELEC)=302.345 | | E(HARM)=270.357 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=2.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17197.630 E(kin)=3564.729 temperature=202.215 | | Etotal =-20762.358 grad(E)=22.390 E(BOND)=1566.481 E(ANGL)=1049.424 | | E(DIHE)=618.967 E(IMPR)=82.460 E(VDW )=2052.197 E(ELEC)=-26935.158 | | E(HARM)=757.716 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=39.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17012.121 E(kin)=3573.469 temperature=202.711 | | Etotal =-20585.591 grad(E)=22.025 E(BOND)=1632.264 E(ANGL)=1014.930 | | E(DIHE)=619.306 E(IMPR)=86.546 E(VDW )=1923.393 E(ELEC)=-26682.433 | | E(HARM)=774.829 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.317 E(kin)=137.431 temperature=7.796 | | Etotal =185.035 grad(E)=1.137 E(BOND)=101.412 E(ANGL)=76.501 | | E(DIHE)=2.420 E(IMPR)=4.448 E(VDW )=71.640 E(ELEC)=159.844 | | E(HARM)=20.595 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=1.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17512.989 E(kin)=3337.024 temperature=189.299 | | Etotal =-20850.013 grad(E)=21.208 E(BOND)=1570.213 E(ANGL)=959.657 | | E(DIHE)=612.838 E(IMPR)=80.175 E(VDW )=1908.190 E(ELEC)=-26756.245 | | E(HARM)=729.698 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=38.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=779.444 E(kin)=301.789 temperature=17.119 | | Etotal =583.707 grad(E)=1.775 E(BOND)=133.571 E(ANGL)=116.860 | | E(DIHE)=7.911 E(IMPR)=9.048 E(VDW )=70.081 E(ELEC)=252.843 | | E(HARM)=196.966 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17087.907 E(kin)=3440.656 temperature=195.177 | | Etotal =-20528.563 grad(E)=22.110 E(BOND)=1664.937 E(ANGL)=1032.071 | | E(DIHE)=617.260 E(IMPR)=85.351 E(VDW )=1883.994 E(ELEC)=-26649.807 | | E(HARM)=792.789 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=37.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17185.841 E(kin)=3503.741 temperature=198.756 | | Etotal =-20689.582 grad(E)=21.702 E(BOND)=1617.160 E(ANGL)=999.178 | | E(DIHE)=618.870 E(IMPR)=79.391 E(VDW )=1938.407 E(ELEC)=-26766.991 | | E(HARM)=777.946 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=39.584 | | 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)=43.138 E(kin)=102.996 temperature=5.843 | | Etotal =116.880 grad(E)=0.957 E(BOND)=81.135 E(ANGL)=55.057 | | E(DIHE)=1.539 E(IMPR)=2.053 E(VDW )=45.931 E(ELEC)=65.334 | | E(HARM)=26.138 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17403.940 E(kin)=3392.596 temperature=192.451 | | Etotal =-20796.536 grad(E)=21.372 E(BOND)=1585.862 E(ANGL)=972.830 | | E(DIHE)=614.849 E(IMPR)=79.914 E(VDW )=1918.262 E(ELEC)=-26759.827 | | E(HARM)=745.780 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=38.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=655.306 E(kin)=265.387 temperature=15.055 | | Etotal =487.253 grad(E)=1.569 E(BOND)=120.740 E(ANGL)=102.283 | | E(DIHE)=7.113 E(IMPR)=7.491 E(VDW )=64.656 E(ELEC)=209.924 | | E(HARM)=163.122 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17250.427 E(kin)=3746.266 temperature=212.513 | | Etotal =-20996.693 grad(E)=20.207 E(BOND)=1501.573 E(ANGL)=918.797 | | E(DIHE)=610.020 E(IMPR)=79.113 E(VDW )=1953.233 E(ELEC)=-26848.013 | | E(HARM)=747.502 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=35.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17127.574 E(kin)=3560.375 temperature=201.968 | | Etotal =-20687.949 grad(E)=21.723 E(BOND)=1604.447 E(ANGL)=999.976 | | E(DIHE)=614.292 E(IMPR)=82.070 E(VDW )=1924.212 E(ELEC)=-26741.018 | | E(HARM)=778.984 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=42.367 | | 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)=50.070 E(kin)=82.837 temperature=4.699 | | Etotal =107.672 grad(E)=0.739 E(BOND)=82.053 E(ANGL)=42.965 | | E(DIHE)=2.129 E(IMPR)=1.795 E(VDW )=27.080 E(ELEC)=82.618 | | E(HARM)=12.454 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17334.848 E(kin)=3434.541 temperature=194.830 | | Etotal =-20769.389 grad(E)=21.460 E(BOND)=1590.508 E(ANGL)=979.617 | | E(DIHE)=614.709 E(IMPR)=80.453 E(VDW )=1919.749 E(ELEC)=-26755.125 | | E(HARM)=754.081 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=39.511 | | 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)=580.532 E(kin)=244.574 temperature=13.874 | | Etotal =427.985 grad(E)=1.416 E(BOND)=112.613 E(ANGL)=91.902 | | E(DIHE)=6.256 E(IMPR)=6.616 E(VDW )=57.665 E(ELEC)=186.611 | | E(HARM)=142.134 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90139 -37.27511 6.74962 velocity [A/ps] : 0.04119 -0.00491 -0.01032 ang. mom. [amu A/ps] : -26283.16079-146136.51405 -32878.65161 kin. ener. [Kcal/mol] : 0.64561 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90139 -37.27511 6.74962 velocity [A/ps] : -0.03524 0.03376 -0.01042 ang. mom. [amu A/ps] : -15079.80801 -55250.77868 234467.17555 kin. ener. [Kcal/mol] : 0.88008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90139 -37.27511 6.74962 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16461.537 E(kin)=5282.657 temperature=299.668 | | Etotal =-21744.195 grad(E)=19.735 E(BOND)=1501.573 E(ANGL)=918.797 | | E(DIHE)=610.020 E(IMPR)=79.113 E(VDW )=1953.233 E(ELEC)=-26848.013 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=35.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13164.766 E(kin)=4973.932 temperature=282.155 | | Etotal =-18138.699 grad(E)=27.949 E(BOND)=2382.973 E(ANGL)=1502.114 | | E(DIHE)=624.536 E(IMPR)=101.891 E(VDW )=1892.874 E(ELEC)=-25966.756 | | E(HARM)=1276.383 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=39.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14544.345 E(kin)=4744.235 temperature=269.125 | | Etotal =-19288.580 grad(E)=25.529 E(BOND)=2007.847 E(ANGL)=1302.501 | | E(DIHE)=618.963 E(IMPR)=89.548 E(VDW )=1986.700 E(ELEC)=-26386.799 | | E(HARM)=1034.400 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=48.926 | | 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)=1074.766 E(kin)=259.396 temperature=14.715 | | Etotal =934.781 grad(E)=1.782 E(BOND)=152.260 E(ANGL)=142.756 | | E(DIHE)=4.474 E(IMPR)=7.753 E(VDW )=105.597 E(ELEC)=368.232 | | E(HARM)=422.450 E(CDIH)=2.165 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 782505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13449.809 E(kin)=5321.903 temperature=301.894 | | Etotal =-18771.713 grad(E)=27.927 E(BOND)=2176.142 E(ANGL)=1471.801 | | E(DIHE)=642.048 E(IMPR)=104.857 E(VDW )=2016.350 E(ELEC)=-26323.939 | | E(HARM)=1089.676 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=44.377 | | 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)=-13201.983 E(kin)=5347.014 temperature=303.319 | | Etotal =-18548.997 grad(E)=27.313 E(BOND)=2192.252 E(ANGL)=1440.965 | | E(DIHE)=633.855 E(IMPR)=102.584 E(VDW )=1890.948 E(ELEC)=-26015.258 | | E(HARM)=1151.876 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=44.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.782 E(kin)=137.127 temperature=7.779 | | Etotal =209.383 grad(E)=1.052 E(BOND)=108.631 E(ANGL)=91.338 | | E(DIHE)=4.405 E(IMPR)=1.956 E(VDW )=60.607 E(ELEC)=170.298 | | E(HARM)=39.382 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=3.494 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13873.164 E(kin)=5045.624 temperature=286.222 | | Etotal =-18918.789 grad(E)=26.421 E(BOND)=2100.050 E(ANGL)=1371.733 | | E(DIHE)=626.409 E(IMPR)=96.066 E(VDW )=1938.824 E(ELEC)=-26201.028 | | E(HARM)=1093.138 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=46.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1018.070 E(kin)=365.897 temperature=20.756 | | Etotal =771.735 grad(E)=1.713 E(BOND)=161.224 E(ANGL)=138.398 | | E(DIHE)=8.669 E(IMPR)=8.629 E(VDW )=98.509 E(ELEC)=341.773 | | E(HARM)=305.708 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13331.391 E(kin)=5233.598 temperature=296.885 | | Etotal =-18564.988 grad(E)=27.323 E(BOND)=2185.697 E(ANGL)=1481.887 | | E(DIHE)=634.202 E(IMPR)=95.321 E(VDW )=2022.835 E(ELEC)=-26180.016 | | E(HARM)=1125.896 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=55.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13422.186 E(kin)=5264.423 temperature=298.634 | | Etotal =-18686.609 grad(E)=27.021 E(BOND)=2165.319 E(ANGL)=1430.379 | | E(DIHE)=637.811 E(IMPR)=95.819 E(VDW )=1988.077 E(ELEC)=-26208.287 | | E(HARM)=1143.602 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=49.402 | | 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)=53.052 E(kin)=116.310 temperature=6.598 | | Etotal =131.579 grad(E)=1.041 E(BOND)=87.593 E(ANGL)=80.787 | | E(DIHE)=3.031 E(IMPR)=4.742 E(VDW )=29.520 E(ELEC)=58.511 | | E(HARM)=32.122 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13722.838 E(kin)=5118.557 temperature=290.359 | | Etotal =-18841.395 grad(E)=26.621 E(BOND)=2121.806 E(ANGL)=1391.282 | | E(DIHE)=630.210 E(IMPR)=95.984 E(VDW )=1955.242 E(ELEC)=-26203.448 | | E(HARM)=1109.959 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=47.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=858.552 E(kin)=323.112 temperature=18.329 | | Etotal =644.050 grad(E)=1.549 E(BOND)=144.336 E(ANGL)=125.336 | | E(DIHE)=9.058 E(IMPR)=7.560 E(VDW )=85.434 E(ELEC)=281.114 | | E(HARM)=251.426 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=5.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13513.971 E(kin)=5580.624 temperature=316.571 | | Etotal =-19094.596 grad(E)=25.251 E(BOND)=1993.138 E(ANGL)=1314.390 | | E(DIHE)=628.471 E(IMPR)=89.974 E(VDW )=1965.746 E(ELEC)=-26211.173 | | E(HARM)=1074.729 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=43.785 | | 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)=-13395.349 E(kin)=5327.755 temperature=302.226 | | Etotal =-18723.103 grad(E)=27.042 E(BOND)=2158.663 E(ANGL)=1432.652 | | E(DIHE)=634.870 E(IMPR)=94.070 E(VDW )=1991.076 E(ELEC)=-26204.885 | | E(HARM)=1114.431 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=46.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.858 E(kin)=102.577 temperature=5.819 | | Etotal =121.236 grad(E)=0.928 E(BOND)=94.214 E(ANGL)=69.946 | | E(DIHE)=2.685 E(IMPR)=4.077 E(VDW )=14.521 E(ELEC)=59.676 | | E(HARM)=18.894 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=3.465 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13640.966 E(kin)=5170.857 temperature=293.326 | | Etotal =-18811.822 grad(E)=26.726 E(BOND)=2131.020 E(ANGL)=1401.624 | | E(DIHE)=631.375 E(IMPR)=95.505 E(VDW )=1964.200 E(ELEC)=-26203.807 | | E(HARM)=1111.077 E(CDIH)=9.817 E(NCS )=0.000 E(NOE )=47.365 | | 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 200 steps ----------------------- | E(kin)+E(total)=757.277 E(kin)=298.559 temperature=16.936 | | Etotal =563.381 grad(E)=1.431 E(BOND)=134.531 E(ANGL)=115.438 | | E(DIHE)=8.211 E(IMPR)=6.907 E(VDW )=75.945 E(ELEC)=245.275 | | E(HARM)=217.954 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90282 -37.27542 6.75405 velocity [A/ps] : 0.00635 -0.02731 -0.01541 ang. mom. [amu A/ps] : 272196.31313 23007.20043 -29016.76140 kin. ener. [Kcal/mol] : 0.36177 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90282 -37.27542 6.75405 velocity [A/ps] : -0.00093 -0.00361 -0.02247 ang. mom. [amu A/ps] : 38504.81950-139090.87770 -69369.99934 kin. ener. [Kcal/mol] : 0.18336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90282 -37.27542 6.75405 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13204.779 E(kin)=6964.546 temperature=395.076 | | Etotal =-20169.325 grad(E)=24.685 E(BOND)=1993.138 E(ANGL)=1314.390 | | E(DIHE)=628.471 E(IMPR)=89.974 E(VDW )=1965.746 E(ELEC)=-26211.173 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=43.785 | | 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 782417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9289.615 E(kin)=6889.424 temperature=390.815 | | Etotal =-16179.038 grad(E)=31.426 E(BOND)=2821.671 E(ANGL)=1850.594 | | E(DIHE)=648.891 E(IMPR)=109.225 E(VDW )=1829.748 E(ELEC)=-25172.717 | | E(HARM)=1666.928 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=48.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10955.288 E(kin)=6408.414 temperature=363.528 | | Etotal =-17363.703 grad(E)=29.395 E(BOND)=2488.952 E(ANGL)=1678.226 | | E(DIHE)=640.956 E(IMPR)=98.800 E(VDW )=1965.526 E(ELEC)=-25652.675 | | E(HARM)=1353.238 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=49.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1313.993 E(kin)=315.178 temperature=17.879 | | Etotal =1162.902 grad(E)=1.698 E(BOND)=190.389 E(ANGL)=157.238 | | E(DIHE)=6.537 E(IMPR)=6.245 E(VDW )=99.877 E(ELEC)=396.566 | | E(HARM)=561.515 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=4.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9589.005 E(kin)=7099.781 temperature=402.747 | | Etotal =-16688.786 grad(E)=31.394 E(BOND)=2716.103 E(ANGL)=1884.710 | | E(DIHE)=643.420 E(IMPR)=114.215 E(VDW )=1988.813 E(ELEC)=-25576.820 | | E(HARM)=1483.831 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=40.912 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9359.328 E(kin)=7107.028 temperature=403.159 | | Etotal =-16466.356 grad(E)=31.249 E(BOND)=2720.435 E(ANGL)=1846.303 | | E(DIHE)=648.392 E(IMPR)=114.120 E(VDW )=1873.599 E(ELEC)=-25265.674 | | E(HARM)=1532.326 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=51.988 | | 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)=136.655 E(kin)=123.313 temperature=6.995 | | Etotal =198.791 grad(E)=0.665 E(BOND)=118.860 E(ANGL)=64.296 | | E(DIHE)=3.380 E(IMPR)=5.296 E(VDW )=58.866 E(ELEC)=144.750 | | E(HARM)=50.020 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10157.308 E(kin)=6757.721 temperature=383.343 | | Etotal =-16915.029 grad(E)=30.322 E(BOND)=2604.694 E(ANGL)=1762.265 | | E(DIHE)=644.674 E(IMPR)=106.460 E(VDW )=1919.563 E(ELEC)=-25459.174 | | E(HARM)=1442.782 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=50.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1228.576 E(kin)=423.423 temperature=24.019 | | Etotal =947.226 grad(E)=1.588 E(BOND)=196.428 E(ANGL)=146.599 | | E(DIHE)=6.396 E(IMPR)=9.602 E(VDW )=93.984 E(ELEC)=355.740 | | E(HARM)=408.557 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=6.386 | | 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 781541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9550.933 E(kin)=6930.863 temperature=393.165 | | Etotal =-16481.796 grad(E)=31.566 E(BOND)=2656.429 E(ANGL)=1902.777 | | E(DIHE)=638.671 E(IMPR)=106.310 E(VDW )=2043.080 E(ELEC)=-25380.501 | | E(HARM)=1494.716 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9623.441 E(kin)=7041.330 temperature=399.432 | | Etotal =-16664.771 grad(E)=30.911 E(BOND)=2672.406 E(ANGL)=1803.311 | | E(DIHE)=640.033 E(IMPR)=105.233 E(VDW )=1989.825 E(ELEC)=-25448.488 | | E(HARM)=1512.625 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=46.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.387 E(kin)=110.899 temperature=6.291 | | Etotal =121.873 grad(E)=0.703 E(BOND)=105.517 E(ANGL)=59.899 | | E(DIHE)=2.682 E(IMPR)=3.091 E(VDW )=21.372 E(ELEC)=73.104 | | E(HARM)=22.599 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9979.352 E(kin)=6852.257 temperature=388.706 | | Etotal =-16831.610 grad(E)=30.518 E(BOND)=2627.264 E(ANGL)=1775.947 | | E(DIHE)=643.127 E(IMPR)=106.051 E(VDW )=1942.983 E(ELEC)=-25455.612 | | E(HARM)=1466.063 E(CDIH)=13.018 E(NCS )=0.000 E(NOE )=49.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1034.609 E(kin)=376.163 temperature=21.338 | | Etotal =785.510 grad(E)=1.387 E(BOND)=174.507 E(ANGL)=126.087 | | E(DIHE)=5.870 E(IMPR)=8.061 E(VDW )=84.487 E(ELEC)=293.554 | | E(HARM)=335.460 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9688.183 E(kin)=7326.617 temperature=415.615 | | Etotal =-17014.800 grad(E)=29.666 E(BOND)=2517.618 E(ANGL)=1719.221 | | E(DIHE)=648.648 E(IMPR)=102.192 E(VDW )=1957.533 E(ELEC)=-25496.469 | | E(HARM)=1469.220 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=49.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9581.943 E(kin)=7081.532 temperature=401.712 | | Etotal =-16663.475 grad(E)=30.938 E(BOND)=2680.119 E(ANGL)=1818.381 | | E(DIHE)=644.736 E(IMPR)=111.876 E(VDW )=1982.732 E(ELEC)=-25472.677 | | E(HARM)=1505.933 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=52.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.288 E(kin)=99.999 temperature=5.673 | | Etotal =124.099 grad(E)=0.730 E(BOND)=98.650 E(ANGL)=62.589 | | E(DIHE)=3.412 E(IMPR)=3.173 E(VDW )=52.181 E(ELEC)=62.182 | | E(HARM)=23.573 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=5.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9880.000 E(kin)=6909.576 temperature=391.958 | | Etotal =-16789.576 grad(E)=30.623 E(BOND)=2640.478 E(ANGL)=1786.555 | | E(DIHE)=643.529 E(IMPR)=107.507 E(VDW )=1952.920 E(ELEC)=-25459.878 | | E(HARM)=1476.031 E(CDIH)=13.088 E(NCS )=0.000 E(NOE )=50.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=912.854 E(kin)=344.209 temperature=19.526 | | Etotal =686.965 grad(E)=1.268 E(BOND)=160.612 E(ANGL)=115.067 | | E(DIHE)=5.407 E(IMPR)=7.591 E(VDW )=79.564 E(ELEC)=256.226 | | E(HARM)=291.268 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=6.054 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90165 -37.27122 6.75315 velocity [A/ps] : 0.06890 0.00811 -0.04067 ang. mom. [amu A/ps] : 68199.97076 73056.31067 200156.82307 kin. ener. [Kcal/mol] : 2.28518 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90165 -37.27122 6.75315 velocity [A/ps] : 0.03880 -0.00016 -0.00235 ang. mom. [amu A/ps] : -23358.45064 31466.87796 155037.57463 kin. ener. [Kcal/mol] : 0.53382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90165 -37.27122 6.75315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9700.481 E(kin)=8783.539 temperature=498.262 | | Etotal =-18484.020 grad(E)=29.060 E(BOND)=2517.618 E(ANGL)=1719.221 | | E(DIHE)=648.648 E(IMPR)=102.192 E(VDW )=1957.533 E(ELEC)=-25496.469 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=49.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5500.633 E(kin)=8516.430 temperature=483.109 | | Etotal =-14017.063 grad(E)=35.707 E(BOND)=3411.609 E(ANGL)=2276.149 | | E(DIHE)=667.984 E(IMPR)=119.686 E(VDW )=1821.874 E(ELEC)=-24542.875 | | E(HARM)=2151.926 E(CDIH)=25.274 E(NCS )=0.000 E(NOE )=51.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7339.791 E(kin)=8120.082 temperature=460.626 | | Etotal =-15459.873 grad(E)=33.564 E(BOND)=3031.127 E(ANGL)=2107.227 | | E(DIHE)=657.534 E(IMPR)=113.021 E(VDW )=1923.129 E(ELEC)=-25007.572 | | E(HARM)=1643.241 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1395.796 E(kin)=308.567 temperature=17.504 | | Etotal =1258.970 grad(E)=1.605 E(BOND)=195.156 E(ANGL)=165.674 | | E(DIHE)=7.747 E(IMPR)=7.754 E(VDW )=115.514 E(ELEC)=358.066 | | E(HARM)=696.796 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5758.566 E(kin)=8890.570 temperature=504.333 | | Etotal =-14649.136 grad(E)=35.757 E(BOND)=3257.526 E(ANGL)=2346.525 | | E(DIHE)=662.450 E(IMPR)=122.695 E(VDW )=1988.061 E(ELEC)=-24910.413 | | E(HARM)=1795.960 E(CDIH)=19.325 E(NCS )=0.000 E(NOE )=68.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5480.787 E(kin)=8868.567 temperature=503.085 | | Etotal =-14349.354 grad(E)=35.432 E(BOND)=3284.084 E(ANGL)=2311.409 | | E(DIHE)=666.342 E(IMPR)=122.580 E(VDW )=1840.068 E(ELEC)=-24540.595 | | E(HARM)=1890.878 E(CDIH)=19.308 E(NCS )=0.000 E(NOE )=56.571 | | 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)=142.893 E(kin)=141.444 temperature=8.024 | | Etotal =228.014 grad(E)=0.715 E(BOND)=100.846 E(ANGL)=79.896 | | E(DIHE)=4.655 E(IMPR)=3.119 E(VDW )=60.263 E(ELEC)=155.035 | | E(HARM)=119.754 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=7.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6410.289 E(kin)=8494.325 temperature=481.855 | | Etotal =-14904.614 grad(E)=34.498 E(BOND)=3157.606 E(ANGL)=2209.318 | | E(DIHE)=661.938 E(IMPR)=117.800 E(VDW )=1881.599 E(ELEC)=-24774.083 | | E(HARM)=1767.059 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=56.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1359.524 E(kin)=444.598 temperature=25.221 | | Etotal =1061.514 grad(E)=1.554 E(BOND)=200.312 E(ANGL)=165.343 | | E(DIHE)=7.761 E(IMPR)=7.600 E(VDW )=101.056 E(ELEC)=361.442 | | E(HARM)=515.038 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5792.632 E(kin)=8724.052 temperature=494.887 | | Etotal =-14516.684 grad(E)=35.287 E(BOND)=3284.389 E(ANGL)=2306.020 | | E(DIHE)=656.588 E(IMPR)=128.929 E(VDW )=1883.502 E(ELEC)=-24741.902 | | E(HARM)=1893.208 E(CDIH)=19.238 E(NCS )=0.000 E(NOE )=53.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5849.327 E(kin)=8812.924 temperature=499.928 | | Etotal =-14662.251 grad(E)=35.074 E(BOND)=3228.780 E(ANGL)=2254.751 | | E(DIHE)=657.351 E(IMPR)=118.969 E(VDW )=1948.664 E(ELEC)=-24803.701 | | E(HARM)=1859.203 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=57.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.213 E(kin)=117.074 temperature=6.641 | | Etotal =119.183 grad(E)=0.731 E(BOND)=85.749 E(ANGL)=75.353 | | E(DIHE)=2.513 E(IMPR)=4.126 E(VDW )=38.318 E(ELEC)=53.678 | | E(HARM)=38.550 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6223.302 E(kin)=8600.524 temperature=487.880 | | Etotal =-14823.826 grad(E)=34.690 E(BOND)=3181.331 E(ANGL)=2224.463 | | E(DIHE)=660.409 E(IMPR)=118.190 E(VDW )=1903.954 E(ELEC)=-24783.956 | | E(HARM)=1797.774 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=56.866 | | 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 150 steps ----------------------- | E(kin)+E(total)=1141.262 E(kin)=398.627 temperature=22.613 | | Etotal =876.924 grad(E)=1.365 E(BOND)=174.145 E(ANGL)=143.446 | | E(DIHE)=6.851 E(IMPR)=6.670 E(VDW )=91.089 E(ELEC)=297.067 | | E(HARM)=423.349 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=7.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5852.882 E(kin)=9161.669 temperature=519.712 | | Etotal =-15014.551 grad(E)=33.783 E(BOND)=3078.023 E(ANGL)=2182.718 | | E(DIHE)=649.976 E(IMPR)=127.741 E(VDW )=1921.064 E(ELEC)=-24821.977 | | E(HARM)=1767.919 E(CDIH)=14.688 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5771.425 E(kin)=8835.083 temperature=501.185 | | Etotal =-14606.508 grad(E)=35.178 E(BOND)=3248.094 E(ANGL)=2271.270 | | E(DIHE)=652.462 E(IMPR)=124.821 E(VDW )=1916.459 E(ELEC)=-24760.065 | | E(HARM)=1867.265 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=55.926 | | 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)=30.738 E(kin)=124.633 temperature=7.070 | | Etotal =133.416 grad(E)=0.775 E(BOND)=101.429 E(ANGL)=66.497 | | E(DIHE)=2.669 E(IMPR)=4.492 E(VDW )=25.331 E(ELEC)=50.214 | | E(HARM)=41.406 E(CDIH)=3.748 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6110.333 E(kin)=8659.164 temperature=491.206 | | Etotal =-14769.497 grad(E)=34.812 E(BOND)=3198.021 E(ANGL)=2236.165 | | E(DIHE)=658.422 E(IMPR)=119.848 E(VDW )=1907.080 E(ELEC)=-24777.983 | | E(HARM)=1815.147 E(CDIH)=17.173 E(NCS )=0.000 E(NOE )=56.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1007.661 E(kin)=365.208 temperature=20.717 | | Etotal =768.148 grad(E)=1.262 E(BOND)=161.718 E(ANGL)=130.188 | | E(DIHE)=6.988 E(IMPR)=6.830 E(VDW )=80.079 E(ELEC)=258.697 | | E(HARM)=368.446 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.06709 0.03919 0.03665 ang. mom. [amu A/ps] : -13400.64704 -68113.48096 55452.06067 kin. ener. [Kcal/mol] : 2.60763 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.01135 0.03709 0.00041 ang. mom. [amu A/ps] : -19380.67098 -45498.74167 59277.75957 kin. ener. [Kcal/mol] : 0.53173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/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 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 780890 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)=-6683.989 E(kin)=8798.529 temperature=499.112 | | Etotal =-15482.519 grad(E)=33.311 E(BOND)=3078.023 E(ANGL)=2182.718 | | E(DIHE)=1949.927 E(IMPR)=127.741 E(VDW )=1921.064 E(ELEC)=-24821.977 | | E(HARM)=0.000 E(CDIH)=14.688 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 | ------------------------------------------------------------------------------- NBONDS: found 780655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5371.484 E(kin)=8649.081 temperature=490.634 | | Etotal =-14020.565 grad(E)=34.701 E(BOND)=3167.071 E(ANGL)=2504.249 | | E(DIHE)=1824.182 E(IMPR)=162.664 E(VDW )=1468.356 E(ELEC)=-23246.959 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=77.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6043.904 E(kin)=8648.160 temperature=490.582 | | Etotal =-14692.064 grad(E)=34.002 E(BOND)=3129.579 E(ANGL)=2337.347 | | E(DIHE)=1863.504 E(IMPR)=137.696 E(VDW )=1874.144 E(ELEC)=-24117.171 | | E(HARM)=0.000 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=63.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=428.099 E(kin)=85.528 temperature=4.852 | | Etotal =439.905 grad(E)=0.551 E(BOND)=70.632 E(ANGL)=102.344 | | E(DIHE)=37.515 E(IMPR)=10.140 E(VDW )=188.305 E(ELEC)=491.651 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4434.757 E(kin)=8711.913 temperature=494.198 | | Etotal =-13146.670 grad(E)=36.206 E(BOND)=3221.130 E(ANGL)=2622.775 | | E(DIHE)=1847.085 E(IMPR)=171.918 E(VDW )=727.649 E(ELEC)=-21842.808 | | E(HARM)=0.000 E(CDIH)=23.115 E(NCS )=0.000 E(NOE )=82.465 | | 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)=-4862.875 E(kin)=8704.335 temperature=493.769 | | Etotal =-13567.210 grad(E)=35.124 E(BOND)=3227.168 E(ANGL)=2537.589 | | E(DIHE)=1832.742 E(IMPR)=169.477 E(VDW )=992.059 E(ELEC)=-22419.511 | | E(HARM)=0.000 E(CDIH)=20.419 E(NCS )=0.000 E(NOE )=72.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=270.801 E(kin)=55.468 temperature=3.146 | | Etotal =264.596 grad(E)=0.472 E(BOND)=50.073 E(ANGL)=76.492 | | E(DIHE)=6.405 E(IMPR)=6.112 E(VDW )=244.393 E(ELEC)=421.419 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5453.390 E(kin)=8676.247 temperature=492.175 | | Etotal =-14129.637 grad(E)=34.563 E(BOND)=3178.373 E(ANGL)=2437.468 | | E(DIHE)=1848.123 E(IMPR)=153.586 E(VDW )=1433.101 E(ELEC)=-23268.341 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=68.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=690.658 E(kin)=77.361 temperature=4.388 | | Etotal =669.394 grad(E)=0.760 E(BOND)=78.288 E(ANGL)=134.859 | | E(DIHE)=30.997 E(IMPR)=17.961 E(VDW )=492.048 E(ELEC)=964.453 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=7.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3955.836 E(kin)=8767.819 temperature=497.370 | | Etotal =-12723.655 grad(E)=36.379 E(BOND)=3256.594 E(ANGL)=2743.210 | | E(DIHE)=1858.070 E(IMPR)=165.695 E(VDW )=527.337 E(ELEC)=-21364.959 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=72.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4183.507 E(kin)=8757.815 temperature=496.802 | | Etotal =-12941.322 grad(E)=35.684 E(BOND)=3298.977 E(ANGL)=2622.410 | | E(DIHE)=1847.800 E(IMPR)=171.591 E(VDW )=631.154 E(ELEC)=-21595.290 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=63.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.695 E(kin)=79.007 temperature=4.482 | | Etotal =165.942 grad(E)=0.554 E(BOND)=57.999 E(ANGL)=64.611 | | E(DIHE)=6.822 E(IMPR)=8.977 E(VDW )=51.443 E(ELEC)=128.261 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=8.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5030.096 E(kin)=8703.436 temperature=493.718 | | Etotal =-13733.532 grad(E)=34.937 E(BOND)=3218.574 E(ANGL)=2499.115 | | E(DIHE)=1848.015 E(IMPR)=159.588 E(VDW )=1165.786 E(ELEC)=-22710.657 | | E(HARM)=0.000 E(CDIH)=19.245 E(NCS )=0.000 E(NOE )=66.802 | | 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 150 steps ----------------------- | E(kin)+E(total)=827.062 E(kin)=86.885 temperature=4.929 | | Etotal =788.481 grad(E)=0.875 E(BOND)=91.867 E(ANGL)=145.317 | | E(DIHE)=25.614 E(IMPR)=17.719 E(VDW )=552.454 E(ELEC)=1116.968 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3834.337 E(kin)=8840.880 temperature=501.514 | | Etotal =-12675.217 grad(E)=36.216 E(BOND)=3325.068 E(ANGL)=2656.951 | | E(DIHE)=1879.253 E(IMPR)=176.144 E(VDW )=628.086 E(ELEC)=-21417.058 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3904.883 E(kin)=8801.656 temperature=499.289 | | Etotal =-12706.539 grad(E)=35.929 E(BOND)=3323.335 E(ANGL)=2659.503 | | E(DIHE)=1867.634 E(IMPR)=173.490 E(VDW )=523.207 E(ELEC)=-21339.289 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=66.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.230 E(kin)=67.598 temperature=3.835 | | Etotal =78.754 grad(E)=0.438 E(BOND)=46.136 E(ANGL)=49.753 | | E(DIHE)=6.047 E(IMPR)=5.221 E(VDW )=62.131 E(ELEC)=51.084 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=8.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4748.792 E(kin)=8727.991 temperature=495.110 | | Etotal =-13476.784 grad(E)=35.185 E(BOND)=3244.765 E(ANGL)=2539.212 | | E(DIHE)=1852.920 E(IMPR)=163.063 E(VDW )=1005.141 E(ELEC)=-22367.815 | | E(HARM)=0.000 E(CDIH)=19.091 E(NCS )=0.000 E(NOE )=66.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=866.500 E(kin)=92.806 temperature=5.265 | | Etotal =815.835 grad(E)=0.899 E(BOND)=94.444 E(ANGL)=145.876 | | E(DIHE)=23.945 E(IMPR)=16.689 E(VDW )=554.337 E(ELEC)=1135.336 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3789.980 E(kin)=8780.956 temperature=498.115 | | Etotal =-12570.936 grad(E)=35.796 E(BOND)=3365.681 E(ANGL)=2639.720 | | E(DIHE)=1843.901 E(IMPR)=173.524 E(VDW )=653.677 E(ELEC)=-21337.222 | | E(HARM)=0.000 E(CDIH)=23.309 E(NCS )=0.000 E(NOE )=66.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3852.056 E(kin)=8805.812 temperature=499.525 | | Etotal =-12657.868 grad(E)=35.954 E(BOND)=3326.521 E(ANGL)=2671.957 | | E(DIHE)=1855.706 E(IMPR)=170.667 E(VDW )=595.451 E(ELEC)=-21366.348 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=67.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.447 E(kin)=61.161 temperature=3.469 | | Etotal =73.873 grad(E)=0.372 E(BOND)=46.503 E(ANGL)=44.262 | | E(DIHE)=12.032 E(IMPR)=4.554 E(VDW )=29.001 E(ELEC)=63.077 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.034 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4569.445 E(kin)=8743.555 temperature=495.993 | | Etotal =-13313.000 grad(E)=35.339 E(BOND)=3261.116 E(ANGL)=2565.761 | | E(DIHE)=1853.477 E(IMPR)=164.584 E(VDW )=923.203 E(ELEC)=-22167.522 | | E(HARM)=0.000 E(CDIH)=19.469 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 250 steps ----------------------- | E(kin)+E(total)=854.141 E(kin)=92.776 temperature=5.263 | | Etotal =800.538 grad(E)=0.877 E(BOND)=92.939 E(ANGL)=142.250 | | E(DIHE)=22.111 E(IMPR)=15.369 E(VDW )=522.355 E(ELEC)=1091.996 | | E(HARM)=0.000 E(CDIH)=5.533 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 | ------------------------------------------------------------------------------- NBONDS: found 739740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3693.731 E(kin)=8804.306 temperature=499.440 | | Etotal =-12498.037 grad(E)=35.708 E(BOND)=3330.829 E(ANGL)=2601.115 | | E(DIHE)=1847.936 E(IMPR)=205.382 E(VDW )=623.668 E(ELEC)=-21229.108 | | E(HARM)=0.000 E(CDIH)=28.566 E(NCS )=0.000 E(NOE )=93.575 | | 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)=-3751.277 E(kin)=8802.686 temperature=499.348 | | Etotal =-12553.963 grad(E)=36.032 E(BOND)=3331.857 E(ANGL)=2663.870 | | E(DIHE)=1851.377 E(IMPR)=188.224 E(VDW )=606.483 E(ELEC)=-21286.335 | | E(HARM)=0.000 E(CDIH)=19.394 E(NCS )=0.000 E(NOE )=71.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.869 E(kin)=67.259 temperature=3.815 | | Etotal =76.913 grad(E)=0.395 E(BOND)=44.100 E(ANGL)=47.635 | | E(DIHE)=6.895 E(IMPR)=10.474 E(VDW )=28.855 E(ELEC)=24.830 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=11.050 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4433.084 E(kin)=8753.410 temperature=496.552 | | Etotal =-13186.494 grad(E)=35.454 E(BOND)=3272.906 E(ANGL)=2582.113 | | E(DIHE)=1853.127 E(IMPR)=168.524 E(VDW )=870.416 E(ELEC)=-22020.657 | | E(HARM)=0.000 E(CDIH)=19.456 E(NCS )=0.000 E(NOE )=67.621 | | 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 300 steps ----------------------- | E(kin)+E(total)=837.341 E(kin)=91.719 temperature=5.203 | | Etotal =784.255 grad(E)=0.856 E(BOND)=90.649 E(ANGL)=136.300 | | E(DIHE)=20.394 E(IMPR)=17.110 E(VDW )=491.376 E(ELEC)=1049.601 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=9.142 | | 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 733715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3754.600 E(kin)=8919.404 temperature=505.969 | | Etotal =-12674.004 grad(E)=35.120 E(BOND)=3171.850 E(ANGL)=2623.641 | | E(DIHE)=1819.769 E(IMPR)=184.189 E(VDW )=564.033 E(ELEC)=-21118.613 | | E(HARM)=0.000 E(CDIH)=20.142 E(NCS )=0.000 E(NOE )=60.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.495 E(kin)=8823.437 temperature=500.525 | | Etotal =-12479.932 grad(E)=36.094 E(BOND)=3338.093 E(ANGL)=2680.034 | | E(DIHE)=1842.799 E(IMPR)=188.798 E(VDW )=584.267 E(ELEC)=-21212.239 | | E(HARM)=0.000 E(CDIH)=23.317 E(NCS )=0.000 E(NOE )=74.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.157 E(kin)=71.152 temperature=4.036 | | Etotal =86.350 grad(E)=0.535 E(BOND)=50.250 E(ANGL)=60.091 | | E(DIHE)=9.341 E(IMPR)=3.737 E(VDW )=34.854 E(ELEC)=43.190 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4322.142 E(kin)=8763.414 temperature=497.120 | | Etotal =-13085.557 grad(E)=35.546 E(BOND)=3282.218 E(ANGL)=2596.101 | | E(DIHE)=1851.652 E(IMPR)=171.420 E(VDW )=829.538 E(ELEC)=-21905.169 | | E(HARM)=0.000 E(CDIH)=20.008 E(NCS )=0.000 E(NOE )=68.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=821.556 E(kin)=92.382 temperature=5.241 | | Etotal =767.715 grad(E)=0.848 E(BOND)=89.019 E(ANGL)=132.716 | | E(DIHE)=19.546 E(IMPR)=17.414 E(VDW )=466.001 E(ELEC)=1012.212 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=9.222 | | 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 729827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3646.903 E(kin)=8877.587 temperature=503.597 | | Etotal =-12524.490 grad(E)=35.444 E(BOND)=3187.506 E(ANGL)=2646.979 | | E(DIHE)=1835.627 E(IMPR)=180.957 E(VDW )=588.264 E(ELEC)=-21048.684 | | E(HARM)=0.000 E(CDIH)=25.087 E(NCS )=0.000 E(NOE )=59.774 | | 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)=-3701.709 E(kin)=8800.822 temperature=499.242 | | Etotal =-12502.531 grad(E)=36.038 E(BOND)=3308.234 E(ANGL)=2663.651 | | E(DIHE)=1823.374 E(IMPR)=176.796 E(VDW )=551.315 E(ELEC)=-21116.740 | | E(HARM)=0.000 E(CDIH)=22.055 E(NCS )=0.000 E(NOE )=68.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.760 E(kin)=76.834 temperature=4.359 | | Etotal =87.347 grad(E)=0.501 E(BOND)=47.846 E(ANGL)=62.870 | | E(DIHE)=8.476 E(IMPR)=3.816 E(VDW )=31.367 E(ELEC)=36.128 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4244.588 E(kin)=8768.090 temperature=497.385 | | Etotal =-13012.679 grad(E)=35.607 E(BOND)=3285.470 E(ANGL)=2604.545 | | E(DIHE)=1848.117 E(IMPR)=172.092 E(VDW )=794.760 E(ELEC)=-21806.615 | | E(HARM)=0.000 E(CDIH)=20.264 E(NCS )=0.000 E(NOE )=68.688 | | 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 400 steps ----------------------- | E(kin)+E(total)=795.554 E(kin)=91.425 temperature=5.186 | | Etotal =744.208 grad(E)=0.829 E(BOND)=85.405 E(ANGL)=128.082 | | E(DIHE)=20.754 E(IMPR)=16.442 E(VDW )=445.648 E(ELEC)=982.168 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3639.879 E(kin)=8690.994 temperature=493.012 | | Etotal =-12330.873 grad(E)=36.404 E(BOND)=3342.327 E(ANGL)=2728.637 | | E(DIHE)=1825.309 E(IMPR)=171.218 E(VDW )=574.006 E(ELEC)=-21084.942 | | E(HARM)=0.000 E(CDIH)=24.633 E(NCS )=0.000 E(NOE )=87.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3675.727 E(kin)=8811.420 temperature=499.843 | | Etotal =-12487.146 grad(E)=36.008 E(BOND)=3305.234 E(ANGL)=2680.485 | | E(DIHE)=1826.477 E(IMPR)=183.543 E(VDW )=578.412 E(ELEC)=-21154.452 | | E(HARM)=0.000 E(CDIH)=21.336 E(NCS )=0.000 E(NOE )=71.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.367 E(kin)=65.320 temperature=3.705 | | Etotal =72.119 grad(E)=0.409 E(BOND)=35.428 E(ANGL)=66.472 | | E(DIHE)=9.388 E(IMPR)=6.963 E(VDW )=31.319 E(ELEC)=58.732 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=7.170 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4181.381 E(kin)=8772.905 temperature=497.658 | | Etotal =-12954.286 grad(E)=35.652 E(BOND)=3287.666 E(ANGL)=2612.983 | | E(DIHE)=1845.713 E(IMPR)=173.364 E(VDW )=770.721 E(ELEC)=-21734.153 | | E(HARM)=0.000 E(CDIH)=20.383 E(NCS )=0.000 E(NOE )=69.036 | | 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 450 steps ----------------------- | E(kin)+E(total)=771.120 E(kin)=89.941 temperature=5.102 | | Etotal =721.222 grad(E)=0.803 E(BOND)=81.619 E(ANGL)=125.071 | | E(DIHE)=20.950 E(IMPR)=16.082 E(VDW )=425.754 E(ELEC)=948.610 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=8.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3591.069 E(kin)=8867.742 temperature=503.038 | | Etotal =-12458.811 grad(E)=36.172 E(BOND)=3310.846 E(ANGL)=2677.532 | | E(DIHE)=1856.357 E(IMPR)=174.388 E(VDW )=545.095 E(ELEC)=-21124.516 | | E(HARM)=0.000 E(CDIH)=22.216 E(NCS )=0.000 E(NOE )=79.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.987 E(kin)=8813.523 temperature=499.962 | | Etotal =-12379.510 grad(E)=36.062 E(BOND)=3304.371 E(ANGL)=2674.372 | | E(DIHE)=1848.937 E(IMPR)=177.873 E(VDW )=527.896 E(ELEC)=-21012.824 | | E(HARM)=0.000 E(CDIH)=22.933 E(NCS )=0.000 E(NOE )=76.932 | | 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)=36.875 E(kin)=58.766 temperature=3.334 | | Etotal =65.011 grad(E)=0.284 E(BOND)=44.550 E(ANGL)=41.397 | | E(DIHE)=12.152 E(IMPR)=9.313 E(VDW )=35.802 E(ELEC)=51.626 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=7.163 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4119.842 E(kin)=8776.966 temperature=497.889 | | Etotal =-12896.808 grad(E)=35.693 E(BOND)=3289.337 E(ANGL)=2619.122 | | E(DIHE)=1846.035 E(IMPR)=173.815 E(VDW )=746.439 E(ELEC)=-21662.020 | | E(HARM)=0.000 E(CDIH)=20.638 E(NCS )=0.000 E(NOE )=69.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=754.575 E(kin)=88.172 temperature=5.002 | | Etotal =705.905 grad(E)=0.777 E(BOND)=78.861 E(ANGL)=120.785 | | E(DIHE)=20.266 E(IMPR)=15.597 E(VDW )=410.579 E(ELEC)=925.726 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=9.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3555.999 E(kin)=8773.594 temperature=497.697 | | Etotal =-12329.593 grad(E)=36.353 E(BOND)=3368.063 E(ANGL)=2653.106 | | E(DIHE)=1842.514 E(IMPR)=174.771 E(VDW )=728.922 E(ELEC)=-21165.426 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=53.368 | | 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)=-3602.584 E(kin)=8807.915 temperature=499.644 | | Etotal =-12410.499 grad(E)=35.997 E(BOND)=3307.232 E(ANGL)=2633.201 | | E(DIHE)=1841.502 E(IMPR)=174.684 E(VDW )=595.247 E(ELEC)=-21047.990 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=65.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.908 E(kin)=54.353 temperature=3.083 | | Etotal =74.763 grad(E)=0.227 E(BOND)=41.443 E(ANGL)=40.828 | | E(DIHE)=10.483 E(IMPR)=3.716 E(VDW )=62.884 E(ELEC)=67.006 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=8.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4072.819 E(kin)=8779.780 temperature=498.048 | | Etotal =-12852.598 grad(E)=35.720 E(BOND)=3290.964 E(ANGL)=2620.402 | | E(DIHE)=1845.623 E(IMPR)=173.894 E(VDW )=732.694 E(ELEC)=-21606.199 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=69.421 | | 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 550 steps ----------------------- | E(kin)+E(total)=734.846 E(kin)=86.112 temperature=4.885 | | Etotal =687.790 grad(E)=0.749 E(BOND)=76.396 E(ANGL)=115.891 | | E(DIHE)=19.623 E(IMPR)=14.915 E(VDW )=394.333 E(ELEC)=900.351 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=9.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3441.986 E(kin)=8812.213 temperature=499.888 | | Etotal =-12254.199 grad(E)=36.283 E(BOND)=3301.311 E(ANGL)=2745.165 | | E(DIHE)=1829.206 E(IMPR)=160.669 E(VDW )=797.589 E(ELEC)=-21165.390 | | E(HARM)=0.000 E(CDIH)=20.903 E(NCS )=0.000 E(NOE )=56.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.056 E(kin)=8801.384 temperature=499.274 | | Etotal =-12289.440 grad(E)=36.122 E(BOND)=3308.779 E(ANGL)=2685.314 | | E(DIHE)=1838.621 E(IMPR)=177.075 E(VDW )=717.670 E(ELEC)=-21102.640 | | E(HARM)=0.000 E(CDIH)=20.129 E(NCS )=0.000 E(NOE )=65.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.921 E(kin)=45.474 temperature=2.580 | | Etotal =54.689 grad(E)=0.233 E(BOND)=41.464 E(ANGL)=36.605 | | E(DIHE)=8.960 E(IMPR)=7.365 E(VDW )=34.666 E(ELEC)=38.418 | | E(HARM)=0.000 E(CDIH)=3.133 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4024.088 E(kin)=8781.580 temperature=498.150 | | Etotal =-12805.669 grad(E)=35.754 E(BOND)=3292.448 E(ANGL)=2625.811 | | E(DIHE)=1845.040 E(IMPR)=174.159 E(VDW )=731.442 E(ELEC)=-21564.236 | | E(HARM)=0.000 E(CDIH)=20.563 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=721.973 E(kin)=83.697 temperature=4.748 | | Etotal =676.838 grad(E)=0.729 E(BOND)=74.279 E(ANGL)=112.894 | | E(DIHE)=19.064 E(IMPR)=14.465 E(VDW )=377.701 E(ELEC)=873.253 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3506.804 E(kin)=8781.130 temperature=498.125 | | Etotal =-12287.934 grad(E)=36.152 E(BOND)=3304.552 E(ANGL)=2697.358 | | E(DIHE)=1806.314 E(IMPR)=182.544 E(VDW )=588.293 E(ELEC)=-20954.402 | | E(HARM)=0.000 E(CDIH)=24.281 E(NCS )=0.000 E(NOE )=63.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3483.023 E(kin)=8821.220 temperature=500.399 | | Etotal =-12304.243 grad(E)=36.143 E(BOND)=3314.737 E(ANGL)=2686.709 | | E(DIHE)=1820.214 E(IMPR)=184.989 E(VDW )=695.749 E(ELEC)=-21092.931 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=65.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.628 E(kin)=47.004 temperature=2.666 | | Etotal =53.498 grad(E)=0.208 E(BOND)=47.061 E(ANGL)=39.284 | | E(DIHE)=10.007 E(IMPR)=8.509 E(VDW )=63.059 E(ELEC)=64.148 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3982.468 E(kin)=8784.629 temperature=498.323 | | Etotal =-12767.097 grad(E)=35.784 E(BOND)=3294.163 E(ANGL)=2630.495 | | E(DIHE)=1843.130 E(IMPR)=174.992 E(VDW )=728.696 E(ELEC)=-21527.982 | | E(HARM)=0.000 E(CDIH)=20.568 E(NCS )=0.000 E(NOE )=68.839 | | 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 650 steps ----------------------- | E(kin)+E(total)=708.533 E(kin)=82.146 temperature=4.660 | | Etotal =664.035 grad(E)=0.710 E(BOND)=72.792 E(ANGL)=110.212 | | E(DIHE)=19.671 E(IMPR)=14.388 E(VDW )=363.429 E(ELEC)=848.529 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3443.704 E(kin)=8836.818 temperature=501.284 | | Etotal =-12280.522 grad(E)=35.812 E(BOND)=3325.223 E(ANGL)=2585.210 | | E(DIHE)=1839.828 E(IMPR)=174.405 E(VDW )=645.894 E(ELEC)=-20949.285 | | E(HARM)=0.000 E(CDIH)=20.507 E(NCS )=0.000 E(NOE )=77.696 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3451.696 E(kin)=8806.095 temperature=499.541 | | Etotal =-12257.792 grad(E)=36.167 E(BOND)=3319.138 E(ANGL)=2679.309 | | E(DIHE)=1826.241 E(IMPR)=173.481 E(VDW )=586.974 E(ELEC)=-20927.279 | | E(HARM)=0.000 E(CDIH)=22.871 E(NCS )=0.000 E(NOE )=61.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.274 E(kin)=51.142 temperature=2.901 | | Etotal =54.109 grad(E)=0.369 E(BOND)=47.790 E(ANGL)=44.858 | | E(DIHE)=11.613 E(IMPR)=5.630 E(VDW )=50.926 E(ELEC)=72.841 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3944.556 E(kin)=8786.163 temperature=498.410 | | Etotal =-12730.718 grad(E)=35.811 E(BOND)=3295.947 E(ANGL)=2633.982 | | E(DIHE)=1841.924 E(IMPR)=174.884 E(VDW )=718.573 E(ELEC)=-21485.074 | | E(HARM)=0.000 E(CDIH)=20.732 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 700 steps ----------------------- | E(kin)+E(total)=696.334 E(kin)=80.519 temperature=4.568 | | Etotal =653.346 grad(E)=0.699 E(BOND)=71.587 E(ANGL)=107.614 | | E(DIHE)=19.694 E(IMPR)=13.952 E(VDW )=352.369 E(ELEC)=832.397 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3432.415 E(kin)=8801.269 temperature=499.267 | | Etotal =-12233.684 grad(E)=36.155 E(BOND)=3290.157 E(ANGL)=2689.104 | | E(DIHE)=1832.119 E(IMPR)=172.410 E(VDW )=588.159 E(ELEC)=-20903.621 | | E(HARM)=0.000 E(CDIH)=29.309 E(NCS )=0.000 E(NOE )=68.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3440.700 E(kin)=8812.434 temperature=499.901 | | Etotal =-12253.134 grad(E)=36.215 E(BOND)=3316.994 E(ANGL)=2673.143 | | E(DIHE)=1835.995 E(IMPR)=170.806 E(VDW )=611.984 E(ELEC)=-20951.756 | | E(HARM)=0.000 E(CDIH)=23.525 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.338 E(kin)=50.794 temperature=2.881 | | Etotal =53.122 grad(E)=0.239 E(BOND)=41.878 E(ANGL)=49.351 | | E(DIHE)=7.037 E(IMPR)=5.514 E(VDW )=43.206 E(ELEC)=44.166 | | E(HARM)=0.000 E(CDIH)=6.795 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 750 steps ----------------------------- | E(kin)+E(total)=-3910.965 E(kin)=8787.914 temperature=498.510 | | Etotal =-12698.879 grad(E)=35.838 E(BOND)=3297.350 E(ANGL)=2636.593 | | E(DIHE)=1841.528 E(IMPR)=174.613 E(VDW )=711.467 E(ELEC)=-21449.520 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=68.171 | | 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 750 steps ----------------------- | E(kin)+E(total)=684.389 E(kin)=79.158 temperature=4.490 | | Etotal =642.482 grad(E)=0.685 E(BOND)=70.196 E(ANGL)=105.198 | | E(DIHE)=19.170 E(IMPR)=13.592 E(VDW )=341.639 E(ELEC)=815.181 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=8.908 | | 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 728600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3556.165 E(kin)=8792.835 temperature=498.789 | | Etotal =-12349.000 grad(E)=36.108 E(BOND)=3264.970 E(ANGL)=2667.743 | | E(DIHE)=1805.782 E(IMPR)=184.462 E(VDW )=602.105 E(ELEC)=-20965.801 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=74.237 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3497.344 E(kin)=8830.208 temperature=500.909 | | Etotal =-12327.552 grad(E)=36.115 E(BOND)=3305.893 E(ANGL)=2683.793 | | E(DIHE)=1820.330 E(IMPR)=181.213 E(VDW )=578.117 E(ELEC)=-20992.249 | | E(HARM)=0.000 E(CDIH)=26.786 E(NCS )=0.000 E(NOE )=68.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.213 E(kin)=35.598 temperature=2.019 | | Etotal =44.876 grad(E)=0.140 E(BOND)=35.953 E(ANGL)=41.381 | | E(DIHE)=8.384 E(IMPR)=7.911 E(VDW )=31.557 E(ELEC)=57.260 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=5.718 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3885.114 E(kin)=8790.558 temperature=498.660 | | Etotal =-12675.671 grad(E)=35.855 E(BOND)=3297.884 E(ANGL)=2639.543 | | E(DIHE)=1840.203 E(IMPR)=175.025 E(VDW )=703.133 E(ELEC)=-21420.940 | | E(HARM)=0.000 E(CDIH)=21.285 E(NCS )=0.000 E(NOE )=68.195 | | 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 800 steps ----------------------- | E(kin)+E(total)=670.242 E(kin)=77.836 temperature=4.415 | | Etotal =628.641 grad(E)=0.668 E(BOND)=68.590 E(ANGL)=103.017 | | E(DIHE)=19.371 E(IMPR)=13.404 E(VDW )=332.456 E(ELEC)=797.148 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=8.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3440.484 E(kin)=8739.636 temperature=495.771 | | Etotal =-12180.120 grad(E)=36.519 E(BOND)=3311.596 E(ANGL)=2744.798 | | E(DIHE)=1826.458 E(IMPR)=184.417 E(VDW )=609.708 E(ELEC)=-20955.113 | | E(HARM)=0.000 E(CDIH)=21.778 E(NCS )=0.000 E(NOE )=76.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.788 E(kin)=8799.640 temperature=499.175 | | Etotal =-12279.428 grad(E)=36.161 E(BOND)=3309.597 E(ANGL)=2684.520 | | E(DIHE)=1823.999 E(IMPR)=182.469 E(VDW )=612.085 E(ELEC)=-20985.534 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=72.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.271 E(kin)=45.322 temperature=2.571 | | Etotal =45.444 grad(E)=0.169 E(BOND)=48.726 E(ANGL)=42.258 | | E(DIHE)=8.051 E(IMPR)=3.717 E(VDW )=22.407 E(ELEC)=54.309 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=10.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3861.271 E(kin)=8791.092 temperature=498.690 | | Etotal =-12652.363 grad(E)=35.873 E(BOND)=3298.573 E(ANGL)=2642.189 | | E(DIHE)=1839.250 E(IMPR)=175.463 E(VDW )=697.777 E(ELEC)=-21395.328 | | E(HARM)=0.000 E(CDIH)=21.260 E(NCS )=0.000 E(NOE )=68.453 | | 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 850 steps ----------------------- | E(kin)+E(total)=657.223 E(kin)=76.338 temperature=4.330 | | Etotal =617.055 grad(E)=0.653 E(BOND)=67.640 E(ANGL)=101.021 | | E(DIHE)=19.275 E(IMPR)=13.152 E(VDW )=323.286 E(ELEC)=780.215 | | E(HARM)=0.000 E(CDIH)=5.590 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 730156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3549.360 E(kin)=8799.200 temperature=499.150 | | Etotal =-12348.560 grad(E)=36.023 E(BOND)=3335.962 E(ANGL)=2700.339 | | E(DIHE)=1816.857 E(IMPR)=186.729 E(VDW )=625.252 E(ELEC)=-21096.884 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=70.144 | | 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)=-3473.390 E(kin)=8828.634 temperature=500.820 | | Etotal =-12302.024 grad(E)=36.083 E(BOND)=3307.950 E(ANGL)=2690.486 | | E(DIHE)=1824.079 E(IMPR)=191.804 E(VDW )=636.855 E(ELEC)=-21042.501 | | E(HARM)=0.000 E(CDIH)=20.287 E(NCS )=0.000 E(NOE )=69.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.082 E(kin)=47.611 temperature=2.701 | | Etotal =58.219 grad(E)=0.180 E(BOND)=42.793 E(ANGL)=37.556 | | E(DIHE)=8.742 E(IMPR)=6.685 E(VDW )=27.658 E(ELEC)=65.104 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=9.842 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3839.722 E(kin)=8793.178 temperature=498.808 | | Etotal =-12632.900 grad(E)=35.885 E(BOND)=3299.094 E(ANGL)=2644.872 | | E(DIHE)=1838.407 E(IMPR)=176.371 E(VDW )=694.393 E(ELEC)=-21375.727 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=68.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=644.901 E(kin)=75.522 temperature=4.284 | | Etotal =605.171 grad(E)=0.638 E(BOND)=66.538 E(ANGL)=99.192 | | E(DIHE)=19.162 E(IMPR)=13.411 E(VDW )=314.555 E(ELEC)=762.682 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=8.955 | | 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 731042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3478.755 E(kin)=8761.471 temperature=497.010 | | Etotal =-12240.226 grad(E)=36.218 E(BOND)=3369.356 E(ANGL)=2712.711 | | E(DIHE)=1811.375 E(IMPR)=199.916 E(VDW )=641.427 E(ELEC)=-21086.088 | | E(HARM)=0.000 E(CDIH)=27.276 E(NCS )=0.000 E(NOE )=83.801 | | 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)=-3494.526 E(kin)=8804.843 temperature=499.470 | | Etotal =-12299.369 grad(E)=36.014 E(BOND)=3287.296 E(ANGL)=2696.851 | | E(DIHE)=1801.633 E(IMPR)=190.252 E(VDW )=665.908 E(ELEC)=-21037.840 | | E(HARM)=0.000 E(CDIH)=21.100 E(NCS )=0.000 E(NOE )=75.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.224 E(kin)=51.658 temperature=2.930 | | Etotal =54.971 grad(E)=0.260 E(BOND)=52.138 E(ANGL)=58.497 | | E(DIHE)=6.847 E(IMPR)=6.655 E(VDW )=33.319 E(ELEC)=41.694 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=8.459 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3821.554 E(kin)=8793.791 temperature=498.843 | | Etotal =-12615.346 grad(E)=35.892 E(BOND)=3298.473 E(ANGL)=2647.608 | | E(DIHE)=1836.472 E(IMPR)=177.101 E(VDW )=692.893 E(ELEC)=-21357.943 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=68.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=632.451 E(kin)=74.502 temperature=4.226 | | Etotal =593.854 grad(E)=0.624 E(BOND)=65.911 E(ANGL)=98.163 | | E(DIHE)=20.439 E(IMPR)=13.503 E(VDW )=306.326 E(ELEC)=746.225 | | E(HARM)=0.000 E(CDIH)=5.512 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 732187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3409.277 E(kin)=8696.374 temperature=493.317 | | Etotal =-12105.651 grad(E)=36.462 E(BOND)=3325.774 E(ANGL)=2719.986 | | E(DIHE)=1845.979 E(IMPR)=198.278 E(VDW )=587.077 E(ELEC)=-20884.243 | | E(HARM)=0.000 E(CDIH)=34.797 E(NCS )=0.000 E(NOE )=66.701 | | 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)=-3463.063 E(kin)=8804.776 temperature=499.466 | | Etotal =-12267.839 grad(E)=36.028 E(BOND)=3277.498 E(ANGL)=2696.704 | | E(DIHE)=1830.607 E(IMPR)=195.914 E(VDW )=581.632 E(ELEC)=-20937.870 | | E(HARM)=0.000 E(CDIH)=21.241 E(NCS )=0.000 E(NOE )=66.435 | | 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)=23.692 E(kin)=44.711 temperature=2.536 | | Etotal =54.023 grad(E)=0.234 E(BOND)=36.173 E(ANGL)=41.737 | | E(DIHE)=11.791 E(IMPR)=4.270 E(VDW )=23.186 E(ELEC)=64.890 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=9.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3803.629 E(kin)=8794.341 temperature=498.874 | | Etotal =-12597.970 grad(E)=35.899 E(BOND)=3297.424 E(ANGL)=2650.062 | | E(DIHE)=1836.179 E(IMPR)=178.042 E(VDW )=687.330 E(ELEC)=-21336.939 | | E(HARM)=0.000 E(CDIH)=21.203 E(NCS )=0.000 E(NOE )=68.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=621.391 E(kin)=73.340 temperature=4.160 | | Etotal =583.876 grad(E)=0.612 E(BOND)=64.911 E(ANGL)=96.725 | | E(DIHE)=20.136 E(IMPR)=13.818 E(VDW )=299.598 E(ELEC)=733.214 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3482.439 E(kin)=8804.051 temperature=499.425 | | Etotal =-12286.490 grad(E)=35.994 E(BOND)=3204.551 E(ANGL)=2718.716 | | E(DIHE)=1811.180 E(IMPR)=193.131 E(VDW )=621.663 E(ELEC)=-20937.268 | | E(HARM)=0.000 E(CDIH)=18.305 E(NCS )=0.000 E(NOE )=83.232 | | 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)=-3479.810 E(kin)=8824.912 temperature=500.608 | | Etotal =-12304.722 grad(E)=35.954 E(BOND)=3275.700 E(ANGL)=2683.823 | | E(DIHE)=1827.145 E(IMPR)=182.983 E(VDW )=567.674 E(ELEC)=-20934.561 | | E(HARM)=0.000 E(CDIH)=21.401 E(NCS )=0.000 E(NOE )=71.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.510 E(kin)=47.002 temperature=2.666 | | Etotal =48.846 grad(E)=0.202 E(BOND)=39.753 E(ANGL)=39.100 | | E(DIHE)=7.130 E(IMPR)=8.889 E(VDW )=27.235 E(ELEC)=47.720 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=11.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3788.210 E(kin)=8795.796 temperature=498.957 | | Etotal =-12584.006 grad(E)=35.901 E(BOND)=3296.390 E(ANGL)=2651.670 | | E(DIHE)=1835.748 E(IMPR)=178.277 E(VDW )=681.632 E(ELEC)=-21317.779 | | E(HARM)=0.000 E(CDIH)=21.212 E(NCS )=0.000 E(NOE )=68.843 | | 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 1050 steps ----------------------- | E(kin)+E(total)=610.379 E(kin)=72.596 temperature=4.118 | | Etotal =573.316 grad(E)=0.599 E(BOND)=64.105 E(ANGL)=95.051 | | E(DIHE)=19.806 E(IMPR)=13.664 E(VDW )=293.546 E(ELEC)=720.731 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=9.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3452.058 E(kin)=8793.903 temperature=498.849 | | Etotal =-12245.961 grad(E)=36.145 E(BOND)=3266.639 E(ANGL)=2651.095 | | E(DIHE)=1838.137 E(IMPR)=189.292 E(VDW )=558.975 E(ELEC)=-20841.334 | | E(HARM)=0.000 E(CDIH)=26.259 E(NCS )=0.000 E(NOE )=64.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3485.649 E(kin)=8811.139 temperature=499.827 | | Etotal =-12296.788 grad(E)=35.937 E(BOND)=3281.776 E(ANGL)=2680.303 | | E(DIHE)=1813.965 E(IMPR)=184.879 E(VDW )=651.253 E(ELEC)=-20999.072 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=69.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.414 E(kin)=41.323 temperature=2.344 | | Etotal =45.026 grad(E)=0.295 E(BOND)=39.319 E(ANGL)=47.733 | | E(DIHE)=8.166 E(IMPR)=6.129 E(VDW )=45.621 E(ELEC)=64.792 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3774.457 E(kin)=8796.494 temperature=498.996 | | Etotal =-12570.951 grad(E)=35.903 E(BOND)=3295.725 E(ANGL)=2652.972 | | E(DIHE)=1834.758 E(IMPR)=178.577 E(VDW )=680.252 E(ELEC)=-21303.292 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=68.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=599.671 E(kin)=71.544 temperature=4.058 | | Etotal =563.402 grad(E)=0.588 E(BOND)=63.263 E(ANGL)=93.612 | | E(DIHE)=19.952 E(IMPR)=13.484 E(VDW )=287.032 E(ELEC)=707.418 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3362.964 E(kin)=8848.802 temperature=501.964 | | Etotal =-12211.765 grad(E)=35.779 E(BOND)=3298.740 E(ANGL)=2637.677 | | E(DIHE)=1817.638 E(IMPR)=188.982 E(VDW )=513.604 E(ELEC)=-20757.460 | | E(HARM)=0.000 E(CDIH)=23.299 E(NCS )=0.000 E(NOE )=65.755 | | 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)=-3412.773 E(kin)=8802.844 temperature=499.357 | | Etotal =-12215.617 grad(E)=35.983 E(BOND)=3275.248 E(ANGL)=2665.492 | | E(DIHE)=1821.005 E(IMPR)=179.950 E(VDW )=614.394 E(ELEC)=-20862.029 | | E(HARM)=0.000 E(CDIH)=20.776 E(NCS )=0.000 E(NOE )=69.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.084 E(kin)=52.535 temperature=2.980 | | Etotal =70.708 grad(E)=0.342 E(BOND)=38.805 E(ANGL)=43.987 | | E(DIHE)=7.604 E(IMPR)=6.940 E(VDW )=46.038 E(ELEC)=69.149 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=7.263 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3758.731 E(kin)=8796.770 temperature=499.012 | | Etotal =-12555.501 grad(E)=35.906 E(BOND)=3294.835 E(ANGL)=2653.516 | | E(DIHE)=1834.160 E(IMPR)=178.637 E(VDW )=677.388 E(ELEC)=-21284.107 | | E(HARM)=0.000 E(CDIH)=21.181 E(NCS )=0.000 E(NOE )=68.888 | | 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 1150 steps ----------------------- | E(kin)+E(total)=591.191 E(kin)=70.835 temperature=4.018 | | Etotal =555.958 grad(E)=0.580 E(BOND)=62.539 E(ANGL)=92.048 | | E(DIHE)=19.777 E(IMPR)=13.270 E(VDW )=281.208 E(ELEC)=697.845 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=9.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3444.619 E(kin)=8901.477 temperature=504.952 | | Etotal =-12346.096 grad(E)=35.506 E(BOND)=3290.071 E(ANGL)=2607.684 | | E(DIHE)=1815.376 E(IMPR)=184.913 E(VDW )=590.458 E(ELEC)=-20916.709 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=66.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3410.355 E(kin)=8824.808 temperature=500.603 | | Etotal =-12235.163 grad(E)=36.001 E(BOND)=3288.930 E(ANGL)=2672.030 | | E(DIHE)=1810.958 E(IMPR)=186.702 E(VDW )=559.041 E(ELEC)=-20841.342 | | E(HARM)=0.000 E(CDIH)=22.085 E(NCS )=0.000 E(NOE )=66.431 | | 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)=32.389 E(kin)=55.939 temperature=3.173 | | Etotal =60.336 grad(E)=0.285 E(BOND)=37.330 E(ANGL)=54.059 | | E(DIHE)=7.944 E(IMPR)=4.282 E(VDW )=43.231 E(ELEC)=51.496 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3744.216 E(kin)=8797.938 temperature=499.078 | | Etotal =-12542.154 grad(E)=35.910 E(BOND)=3294.589 E(ANGL)=2654.287 | | E(DIHE)=1833.194 E(IMPR)=178.973 E(VDW )=672.457 E(ELEC)=-21265.658 | | E(HARM)=0.000 E(CDIH)=21.219 E(NCS )=0.000 E(NOE )=68.785 | | 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 1200 steps ----------------------- | E(kin)+E(total)=582.952 E(kin)=70.500 temperature=3.999 | | Etotal =548.142 grad(E)=0.571 E(BOND)=61.706 E(ANGL)=90.859 | | E(DIHE)=19.974 E(IMPR)=13.119 E(VDW )=276.442 E(ELEC)=688.937 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3448.337 E(kin)=8732.005 temperature=495.338 | | Etotal =-12180.343 grad(E)=36.006 E(BOND)=3345.027 E(ANGL)=2699.288 | | E(DIHE)=1816.224 E(IMPR)=190.267 E(VDW )=582.112 E(ELEC)=-20908.016 | | E(HARM)=0.000 E(CDIH)=24.114 E(NCS )=0.000 E(NOE )=70.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.364 E(kin)=8812.308 temperature=499.893 | | Etotal =-12343.671 grad(E)=35.849 E(BOND)=3249.756 E(ANGL)=2666.069 | | E(DIHE)=1814.013 E(IMPR)=187.857 E(VDW )=602.488 E(ELEC)=-20954.777 | | E(HARM)=0.000 E(CDIH)=21.656 E(NCS )=0.000 E(NOE )=69.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.575 E(kin)=60.119 temperature=3.410 | | Etotal =70.684 grad(E)=0.271 E(BOND)=50.825 E(ANGL)=53.011 | | E(DIHE)=9.286 E(IMPR)=5.033 E(VDW )=17.622 E(ELEC)=31.723 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=7.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3735.702 E(kin)=8798.513 temperature=499.111 | | Etotal =-12534.215 grad(E)=35.908 E(BOND)=3292.796 E(ANGL)=2654.759 | | E(DIHE)=1832.426 E(IMPR)=179.328 E(VDW )=669.658 E(ELEC)=-21253.223 | | E(HARM)=0.000 E(CDIH)=21.236 E(NCS )=0.000 E(NOE )=68.805 | | 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 1250 steps ----------------------- | E(kin)+E(total)=572.750 E(kin)=70.171 temperature=3.981 | | Etotal =538.660 grad(E)=0.562 E(BOND)=61.934 E(ANGL)=89.682 | | E(DIHE)=20.015 E(IMPR)=13.010 E(VDW )=271.226 E(ELEC)=677.791 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3572.948 E(kin)=8825.886 temperature=500.664 | | Etotal =-12398.833 grad(E)=36.063 E(BOND)=3292.054 E(ANGL)=2648.117 | | E(DIHE)=1823.981 E(IMPR)=187.690 E(VDW )=592.246 E(ELEC)=-21037.912 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=78.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3495.106 E(kin)=8833.576 temperature=501.100 | | Etotal =-12328.682 grad(E)=35.803 E(BOND)=3255.840 E(ANGL)=2675.159 | | E(DIHE)=1829.364 E(IMPR)=189.702 E(VDW )=595.321 E(ELEC)=-20964.221 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=70.228 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.631 E(kin)=48.283 temperature=2.739 | | Etotal =62.835 grad(E)=0.255 E(BOND)=47.494 E(ANGL)=51.771 | | E(DIHE)=12.220 E(IMPR)=5.995 E(VDW )=16.492 E(ELEC)=43.027 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=3.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3726.448 E(kin)=8799.862 temperature=499.187 | | Etotal =-12526.310 grad(E)=35.904 E(BOND)=3291.374 E(ANGL)=2655.543 | | E(DIHE)=1832.309 E(IMPR)=179.727 E(VDW )=666.799 E(ELEC)=-21242.107 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=68.859 | | 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 1300 steps ----------------------- | E(kin)+E(total)=563.581 E(kin)=69.784 temperature=3.959 | | Etotal =529.819 grad(E)=0.554 E(BOND)=61.851 E(ANGL)=88.611 | | E(DIHE)=19.781 E(IMPR)=12.966 E(VDW )=266.363 E(ELEC)=667.002 | | E(HARM)=0.000 E(CDIH)=5.471 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 738759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3637.148 E(kin)=8767.706 temperature=497.363 | | Etotal =-12404.853 grad(E)=35.616 E(BOND)=3310.435 E(ANGL)=2647.105 | | E(DIHE)=1823.898 E(IMPR)=197.476 E(VDW )=577.056 E(ELEC)=-21045.681 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=68.856 | | 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)=-3586.645 E(kin)=8819.499 temperature=500.301 | | Etotal =-12406.143 grad(E)=35.689 E(BOND)=3227.303 E(ANGL)=2656.155 | | E(DIHE)=1825.313 E(IMPR)=196.154 E(VDW )=580.550 E(ELEC)=-20985.090 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=73.247 | | 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)=33.518 E(kin)=45.634 temperature=2.589 | | Etotal =56.466 grad(E)=0.214 E(BOND)=50.402 E(ANGL)=36.936 | | E(DIHE)=6.809 E(IMPR)=5.025 E(VDW )=21.773 E(ELEC)=33.241 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3721.270 E(kin)=8800.589 temperature=499.229 | | Etotal =-12521.859 grad(E)=35.896 E(BOND)=3289.001 E(ANGL)=2655.566 | | E(DIHE)=1832.049 E(IMPR)=180.336 E(VDW )=663.605 E(ELEC)=-21232.588 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=69.022 | | 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 1350 steps ----------------------- | E(kin)+E(total)=553.713 E(kin)=69.140 temperature=3.922 | | Etotal =520.524 grad(E)=0.547 E(BOND)=62.644 E(ANGL)=87.245 | | E(DIHE)=19.500 E(IMPR)=13.132 E(VDW )=261.924 E(ELEC)=656.362 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=8.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3471.018 E(kin)=8910.347 temperature=505.455 | | Etotal =-12381.365 grad(E)=35.549 E(BOND)=3204.446 E(ANGL)=2617.964 | | E(DIHE)=1843.495 E(IMPR)=189.108 E(VDW )=531.858 E(ELEC)=-20832.661 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=51.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.870 E(kin)=8797.385 temperature=499.047 | | Etotal =-12344.254 grad(E)=35.709 E(BOND)=3248.128 E(ANGL)=2639.156 | | E(DIHE)=1837.680 E(IMPR)=191.486 E(VDW )=557.574 E(ELEC)=-20899.663 | | E(HARM)=0.000 E(CDIH)=21.540 E(NCS )=0.000 E(NOE )=59.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.146 E(kin)=55.803 temperature=3.166 | | Etotal =72.546 grad(E)=0.198 E(BOND)=50.192 E(ANGL)=40.865 | | E(DIHE)=8.622 E(IMPR)=3.545 E(VDW )=37.903 E(ELEC)=81.235 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3715.041 E(kin)=8800.474 temperature=499.222 | | Etotal =-12515.516 grad(E)=35.889 E(BOND)=3287.542 E(ANGL)=2654.980 | | E(DIHE)=1832.251 E(IMPR)=180.734 E(VDW )=659.818 E(ELEC)=-21220.698 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=68.694 | | 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 1400 steps ----------------------- | E(kin)+E(total)=544.802 E(kin)=68.710 temperature=3.898 | | Etotal =512.389 grad(E)=0.539 E(BOND)=62.703 E(ANGL)=86.074 | | E(DIHE)=19.246 E(IMPR)=13.078 E(VDW )=258.055 E(ELEC)=647.671 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3497.201 E(kin)=8759.243 temperature=496.883 | | Etotal =-12256.443 grad(E)=35.929 E(BOND)=3304.182 E(ANGL)=2641.476 | | E(DIHE)=1829.922 E(IMPR)=194.172 E(VDW )=595.215 E(ELEC)=-20910.286 | | E(HARM)=0.000 E(CDIH)=30.173 E(NCS )=0.000 E(NOE )=58.701 | | 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)=-3556.089 E(kin)=8814.362 temperature=500.010 | | Etotal =-12370.451 grad(E)=35.717 E(BOND)=3246.808 E(ANGL)=2624.571 | | E(DIHE)=1833.071 E(IMPR)=190.584 E(VDW )=575.924 E(ELEC)=-20928.440 | | E(HARM)=0.000 E(CDIH)=22.219 E(NCS )=0.000 E(NOE )=64.813 | | 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)=34.138 E(kin)=52.287 temperature=2.966 | | Etotal =57.431 grad(E)=0.166 E(BOND)=56.659 E(ANGL)=47.177 | | E(DIHE)=4.214 E(IMPR)=5.282 E(VDW )=29.448 E(ELEC)=38.567 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=7.021 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3709.560 E(kin)=8800.953 temperature=499.249 | | Etotal =-12510.514 grad(E)=35.883 E(BOND)=3286.137 E(ANGL)=2653.931 | | E(DIHE)=1832.279 E(IMPR)=181.074 E(VDW )=656.925 E(ELEC)=-21210.620 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=68.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=536.149 E(kin)=68.257 temperature=3.872 | | Etotal =504.286 grad(E)=0.532 E(BOND)=62.945 E(ANGL)=85.210 | | E(DIHE)=18.928 E(IMPR)=13.012 E(VDW )=254.087 E(ELEC)=638.677 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=8.793 | | 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 740006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3486.828 E(kin)=8845.456 temperature=501.774 | | Etotal =-12332.284 grad(E)=35.608 E(BOND)=3250.161 E(ANGL)=2586.155 | | E(DIHE)=1843.710 E(IMPR)=195.161 E(VDW )=549.496 E(ELEC)=-20833.005 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=62.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3508.403 E(kin)=8814.028 temperature=499.991 | | Etotal =-12322.432 grad(E)=35.797 E(BOND)=3246.344 E(ANGL)=2642.652 | | E(DIHE)=1838.904 E(IMPR)=192.623 E(VDW )=550.040 E(ELEC)=-20875.450 | | E(HARM)=0.000 E(CDIH)=19.440 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.286 E(kin)=49.146 temperature=2.788 | | Etotal =58.054 grad(E)=0.231 E(BOND)=44.541 E(ANGL)=48.484 | | E(DIHE)=6.530 E(IMPR)=5.607 E(VDW )=26.389 E(ELEC)=31.997 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3702.855 E(kin)=8801.389 temperature=499.274 | | Etotal =-12504.244 grad(E)=35.880 E(BOND)=3284.811 E(ANGL)=2653.555 | | E(DIHE)=1832.500 E(IMPR)=181.459 E(VDW )=653.362 E(ELEC)=-21199.448 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=68.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=528.414 E(kin)=67.748 temperature=3.843 | | Etotal =497.071 grad(E)=0.525 E(BOND)=62.826 E(ANGL)=84.269 | | E(DIHE)=18.686 E(IMPR)=13.001 E(VDW )=250.599 E(ELEC)=630.845 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=8.730 | | 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 740017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3438.990 E(kin)=8832.147 temperature=501.019 | | Etotal =-12271.138 grad(E)=35.753 E(BOND)=3328.551 E(ANGL)=2569.618 | | E(DIHE)=1840.394 E(IMPR)=183.978 E(VDW )=571.644 E(ELEC)=-20857.094 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=74.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3508.760 E(kin)=8807.947 temperature=499.646 | | Etotal =-12316.707 grad(E)=35.822 E(BOND)=3262.400 E(ANGL)=2591.148 | | E(DIHE)=1838.871 E(IMPR)=191.075 E(VDW )=580.926 E(ELEC)=-20866.804 | | E(HARM)=0.000 E(CDIH)=21.991 E(NCS )=0.000 E(NOE )=63.688 | | 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)=25.037 E(kin)=43.748 temperature=2.482 | | Etotal =53.124 grad(E)=0.189 E(BOND)=48.813 E(ANGL)=40.635 | | E(DIHE)=6.201 E(IMPR)=3.835 E(VDW )=22.997 E(ELEC)=28.173 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3696.594 E(kin)=8801.601 temperature=499.286 | | Etotal =-12498.195 grad(E)=35.879 E(BOND)=3284.088 E(ANGL)=2651.542 | | E(DIHE)=1832.705 E(IMPR)=181.769 E(VDW )=651.026 E(ELEC)=-21188.717 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=68.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=520.971 E(kin)=67.117 temperature=3.807 | | Etotal =490.202 grad(E)=0.517 E(BOND)=62.549 E(ANGL)=83.946 | | E(DIHE)=18.450 E(IMPR)=12.920 E(VDW )=246.890 E(ELEC)=623.384 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3490.131 E(kin)=8827.232 temperature=500.740 | | Etotal =-12317.362 grad(E)=35.277 E(BOND)=3259.750 E(ANGL)=2525.736 | | E(DIHE)=1811.757 E(IMPR)=187.017 E(VDW )=591.144 E(ELEC)=-20769.337 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=58.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3508.462 E(kin)=8819.742 temperature=500.315 | | Etotal =-12328.204 grad(E)=35.726 E(BOND)=3238.688 E(ANGL)=2621.457 | | E(DIHE)=1825.320 E(IMPR)=178.509 E(VDW )=564.364 E(ELEC)=-20838.787 | | E(HARM)=0.000 E(CDIH)=21.831 E(NCS )=0.000 E(NOE )=60.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.033 E(kin)=50.133 temperature=2.844 | | Etotal =49.112 grad(E)=0.247 E(BOND)=40.774 E(ANGL)=43.315 | | E(DIHE)=10.099 E(IMPR)=3.375 E(VDW )=31.436 E(ELEC)=61.053 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3690.715 E(kin)=8802.168 temperature=499.318 | | Etotal =-12492.882 grad(E)=35.874 E(BOND)=3282.669 E(ANGL)=2650.602 | | E(DIHE)=1832.474 E(IMPR)=181.667 E(VDW )=648.317 E(ELEC)=-21177.782 | | E(HARM)=0.000 E(CDIH)=21.190 E(NCS )=0.000 E(NOE )=67.980 | | 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 1600 steps ----------------------- | E(kin)+E(total)=513.833 E(kin)=66.727 temperature=3.785 | | Etotal =483.465 grad(E)=0.512 E(BOND)=62.485 E(ANGL)=83.143 | | E(DIHE)=18.292 E(IMPR)=12.743 E(VDW )=243.533 E(ELEC)=616.674 | | E(HARM)=0.000 E(CDIH)=5.491 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 | ------------------------------------------------------------------------------- NBONDS: found 740608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3484.132 E(kin)=8806.218 temperature=499.548 | | Etotal =-12290.350 grad(E)=35.389 E(BOND)=3281.593 E(ANGL)=2570.686 | | E(DIHE)=1813.928 E(IMPR)=190.902 E(VDW )=498.378 E(ELEC)=-20722.403 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=61.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3513.795 E(kin)=8812.567 temperature=499.908 | | Etotal =-12326.362 grad(E)=35.671 E(BOND)=3245.341 E(ANGL)=2616.214 | | E(DIHE)=1825.494 E(IMPR)=182.747 E(VDW )=534.335 E(ELEC)=-20815.503 | | E(HARM)=0.000 E(CDIH)=21.387 E(NCS )=0.000 E(NOE )=63.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.257 E(kin)=62.115 temperature=3.524 | | Etotal =71.851 grad(E)=0.393 E(BOND)=50.457 E(ANGL)=52.815 | | E(DIHE)=10.107 E(IMPR)=7.759 E(VDW )=39.620 E(ELEC)=61.494 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=10.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3685.354 E(kin)=8802.483 temperature=499.336 | | Etotal =-12487.836 grad(E)=35.868 E(BOND)=3281.538 E(ANGL)=2649.560 | | E(DIHE)=1832.263 E(IMPR)=181.700 E(VDW )=644.863 E(ELEC)=-21166.804 | | E(HARM)=0.000 E(CDIH)=21.196 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=506.933 E(kin)=66.616 temperature=3.779 | | Etotal =477.103 grad(E)=0.510 E(BOND)=62.484 E(ANGL)=82.599 | | E(DIHE)=18.138 E(IMPR)=12.623 E(VDW )=240.708 E(ELEC)=610.520 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=8.893 | | 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 740606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3475.358 E(kin)=8835.862 temperature=501.230 | | Etotal =-12311.220 grad(E)=35.449 E(BOND)=3244.854 E(ANGL)=2577.632 | | E(DIHE)=1811.904 E(IMPR)=198.369 E(VDW )=503.590 E(ELEC)=-20749.798 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=81.879 | | 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)=-3438.962 E(kin)=8815.088 temperature=500.051 | | Etotal =-12254.050 grad(E)=35.689 E(BOND)=3237.462 E(ANGL)=2631.454 | | E(DIHE)=1799.148 E(IMPR)=191.076 E(VDW )=493.769 E(ELEC)=-20702.661 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=75.724 | | 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)=29.124 E(kin)=42.246 temperature=2.396 | | Etotal =51.252 grad(E)=0.273 E(BOND)=29.813 E(ANGL)=43.598 | | E(DIHE)=13.429 E(IMPR)=5.112 E(VDW )=22.421 E(ELEC)=52.157 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=6.546 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3678.107 E(kin)=8802.853 temperature=499.357 | | Etotal =-12480.960 grad(E)=35.862 E(BOND)=3280.241 E(ANGL)=2649.027 | | E(DIHE)=1831.289 E(IMPR)=181.976 E(VDW )=640.419 E(ELEC)=-21153.153 | | E(HARM)=0.000 E(CDIH)=21.160 E(NCS )=0.000 E(NOE )=68.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=501.180 E(kin)=66.062 temperature=3.747 | | Etotal =471.773 grad(E)=0.505 E(BOND)=62.217 E(ANGL)=81.775 | | E(DIHE)=18.866 E(IMPR)=12.567 E(VDW )=238.543 E(ELEC)=606.631 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=8.932 | | 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 741233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3426.965 E(kin)=8808.718 temperature=499.690 | | Etotal =-12235.683 grad(E)=35.674 E(BOND)=3256.347 E(ANGL)=2637.152 | | E(DIHE)=1824.399 E(IMPR)=204.192 E(VDW )=626.891 E(ELEC)=-20867.527 | | E(HARM)=0.000 E(CDIH)=17.350 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3434.921 E(kin)=8808.600 temperature=499.683 | | Etotal =-12243.521 grad(E)=35.662 E(BOND)=3238.451 E(ANGL)=2632.258 | | E(DIHE)=1817.237 E(IMPR)=191.967 E(VDW )=584.419 E(ELEC)=-20804.074 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=69.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.331 E(kin)=43.536 temperature=2.470 | | Etotal =45.437 grad(E)=0.248 E(BOND)=43.506 E(ANGL)=53.426 | | E(DIHE)=9.340 E(IMPR)=5.407 E(VDW )=27.508 E(ELEC)=42.337 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=6.590 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3671.159 E(kin)=8803.018 temperature=499.366 | | Etotal =-12474.176 grad(E)=35.857 E(BOND)=3279.047 E(ANGL)=2648.548 | | E(DIHE)=1830.887 E(IMPR)=182.261 E(VDW )=638.819 E(ELEC)=-21143.179 | | E(HARM)=0.000 E(CDIH)=21.315 E(NCS )=0.000 E(NOE )=68.125 | | 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 1750 steps ----------------------- | E(kin)+E(total)=495.640 E(kin)=65.533 temperature=3.717 | | Etotal =466.727 grad(E)=0.501 E(BOND)=62.153 E(ANGL)=81.151 | | E(DIHE)=18.808 E(IMPR)=12.531 E(VDW )=235.341 E(ELEC)=600.766 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3585.408 E(kin)=8839.557 temperature=501.439 | | Etotal =-12424.965 grad(E)=35.574 E(BOND)=3161.043 E(ANGL)=2688.852 | | E(DIHE)=1794.243 E(IMPR)=195.743 E(VDW )=509.809 E(ELEC)=-20858.111 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=65.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.867 E(kin)=8835.034 temperature=501.183 | | Etotal =-12314.901 grad(E)=35.590 E(BOND)=3222.353 E(ANGL)=2648.638 | | E(DIHE)=1815.563 E(IMPR)=194.949 E(VDW )=598.670 E(ELEC)=-20880.907 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=66.944 | | 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)=48.945 E(kin)=52.614 temperature=2.985 | | Etotal =77.857 grad(E)=0.303 E(BOND)=49.476 E(ANGL)=37.764 | | E(DIHE)=12.013 E(IMPR)=5.695 E(VDW )=44.113 E(ELEC)=29.776 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=8.363 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3665.845 E(kin)=8803.907 temperature=499.417 | | Etotal =-12469.752 grad(E)=35.849 E(BOND)=3277.472 E(ANGL)=2648.551 | | E(DIHE)=1830.462 E(IMPR)=182.613 E(VDW )=637.704 E(ELEC)=-21135.894 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=68.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=489.786 E(kin)=65.420 temperature=3.711 | | Etotal =461.126 grad(E)=0.498 E(BOND)=62.533 E(ANGL)=80.263 | | E(DIHE)=18.822 E(IMPR)=12.566 E(VDW )=232.260 E(ELEC)=593.950 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=8.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3492.587 E(kin)=8802.989 temperature=499.365 | | Etotal =-12295.577 grad(E)=36.013 E(BOND)=3276.058 E(ANGL)=2649.772 | | E(DIHE)=1861.025 E(IMPR)=185.742 E(VDW )=645.712 E(ELEC)=-20989.559 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=62.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3576.365 E(kin)=8803.703 temperature=499.405 | | Etotal =-12380.068 grad(E)=35.519 E(BOND)=3221.729 E(ANGL)=2626.936 | | E(DIHE)=1832.480 E(IMPR)=185.965 E(VDW )=605.170 E(ELEC)=-20936.085 | | E(HARM)=0.000 E(CDIH)=20.356 E(NCS )=0.000 E(NOE )=63.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.070 E(kin)=46.771 temperature=2.653 | | Etotal =67.477 grad(E)=0.238 E(BOND)=48.594 E(ANGL)=40.637 | | E(DIHE)=21.931 E(IMPR)=6.647 E(VDW )=50.310 E(ELEC)=49.174 | | E(HARM)=0.000 E(CDIH)=4.251 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3663.427 E(kin)=8803.901 temperature=499.417 | | Etotal =-12467.328 grad(E)=35.840 E(BOND)=3275.966 E(ANGL)=2647.967 | | E(DIHE)=1830.516 E(IMPR)=182.704 E(VDW )=636.825 E(ELEC)=-21130.493 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=67.964 | | 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 1850 steps ----------------------- | E(kin)+E(total)=483.399 E(kin)=64.987 temperature=3.686 | | Etotal =455.219 grad(E)=0.496 E(BOND)=62.851 E(ANGL)=79.530 | | E(DIHE)=18.915 E(IMPR)=12.455 E(VDW )=229.310 E(ELEC)=586.820 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=8.873 | | 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 741013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3572.352 E(kin)=8798.696 temperature=499.121 | | Etotal =-12371.048 grad(E)=35.312 E(BOND)=3162.745 E(ANGL)=2635.034 | | E(DIHE)=1840.779 E(IMPR)=182.000 E(VDW )=587.085 E(ELEC)=-20871.306 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=73.485 | | 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)=-3544.941 E(kin)=8821.920 temperature=500.439 | | Etotal =-12366.862 grad(E)=35.511 E(BOND)=3216.144 E(ANGL)=2617.378 | | E(DIHE)=1833.222 E(IMPR)=182.570 E(VDW )=578.988 E(ELEC)=-20882.159 | | E(HARM)=0.000 E(CDIH)=17.615 E(NCS )=0.000 E(NOE )=69.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.385 E(kin)=68.946 temperature=3.911 | | Etotal =70.894 grad(E)=0.295 E(BOND)=58.473 E(ANGL)=51.307 | | E(DIHE)=9.632 E(IMPR)=7.161 E(VDW )=26.830 E(ELEC)=51.620 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3660.309 E(kin)=8804.376 temperature=499.444 | | Etotal =-12464.684 grad(E)=35.832 E(BOND)=3274.392 E(ANGL)=2647.162 | | E(DIHE)=1830.587 E(IMPR)=182.701 E(VDW )=635.303 E(ELEC)=-21123.958 | | E(HARM)=0.000 E(CDIH)=21.128 E(NCS )=0.000 E(NOE )=68.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=477.402 E(kin)=65.158 temperature=3.696 | | Etotal =449.624 grad(E)=0.495 E(BOND)=63.466 E(ANGL)=79.068 | | E(DIHE)=18.735 E(IMPR)=12.345 E(VDW )=226.504 E(ELEC)=580.470 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=8.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3443.762 E(kin)=8805.053 temperature=499.482 | | Etotal =-12248.815 grad(E)=35.398 E(BOND)=3263.296 E(ANGL)=2703.041 | | E(DIHE)=1809.419 E(IMPR)=172.749 E(VDW )=643.632 E(ELEC)=-20914.657 | | E(HARM)=0.000 E(CDIH)=19.162 E(NCS )=0.000 E(NOE )=54.544 | | 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)=-3500.372 E(kin)=8798.619 temperature=499.117 | | Etotal =-12298.991 grad(E)=35.510 E(BOND)=3225.074 E(ANGL)=2613.579 | | E(DIHE)=1813.849 E(IMPR)=172.407 E(VDW )=558.641 E(ELEC)=-20766.213 | | E(HARM)=0.000 E(CDIH)=17.569 E(NCS )=0.000 E(NOE )=66.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.950 E(kin)=50.814 temperature=2.883 | | Etotal =67.461 grad(E)=0.285 E(BOND)=45.735 E(ANGL)=42.562 | | E(DIHE)=9.000 E(IMPR)=6.637 E(VDW )=66.367 E(ELEC)=69.557 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3656.208 E(kin)=8804.228 temperature=499.435 | | Etotal =-12460.436 grad(E)=35.823 E(BOND)=3273.127 E(ANGL)=2646.300 | | E(DIHE)=1830.158 E(IMPR)=182.437 E(VDW )=633.337 E(ELEC)=-21114.785 | | E(HARM)=0.000 E(CDIH)=21.037 E(NCS )=0.000 E(NOE )=67.953 | | 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 1950 steps ----------------------- | E(kin)+E(total)=471.981 E(kin)=64.836 temperature=3.678 | | Etotal =444.726 grad(E)=0.493 E(BOND)=63.554 E(ANGL)=78.525 | | E(DIHE)=18.737 E(IMPR)=12.340 E(VDW )=224.161 E(ELEC)=575.871 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3443.776 E(kin)=8785.500 temperature=498.373 | | Etotal =-12229.276 grad(E)=35.557 E(BOND)=3223.533 E(ANGL)=2654.457 | | E(DIHE)=1826.240 E(IMPR)=180.140 E(VDW )=538.143 E(ELEC)=-20721.765 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=54.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3439.932 E(kin)=8813.133 temperature=499.940 | | Etotal =-12253.064 grad(E)=35.607 E(BOND)=3222.906 E(ANGL)=2622.328 | | E(DIHE)=1837.671 E(IMPR)=177.129 E(VDW )=553.250 E(ELEC)=-20749.524 | | E(HARM)=0.000 E(CDIH)=17.767 E(NCS )=0.000 E(NOE )=65.409 | | 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)=23.405 E(kin)=51.995 temperature=2.950 | | Etotal =52.999 grad(E)=0.202 E(BOND)=42.853 E(ANGL)=38.129 | | E(DIHE)=14.727 E(IMPR)=7.082 E(VDW )=36.973 E(ELEC)=51.614 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3650.801 E(kin)=8804.451 temperature=499.448 | | Etotal =-12455.251 grad(E)=35.818 E(BOND)=3271.872 E(ANGL)=2645.701 | | E(DIHE)=1830.346 E(IMPR)=182.304 E(VDW )=631.335 E(ELEC)=-21105.654 | | E(HARM)=0.000 E(CDIH)=20.955 E(NCS )=0.000 E(NOE )=67.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=467.281 E(kin)=64.561 temperature=3.662 | | Etotal =440.403 grad(E)=0.489 E(BOND)=63.604 E(ANGL)=77.861 | | E(DIHE)=18.684 E(IMPR)=12.264 E(VDW )=221.771 E(ELEC)=571.538 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=8.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.03055 0.01881 0.07682 ang. mom. [amu A/ps] : 138014.98078-337256.31483-187243.77575 kin. ener. [Kcal/mol] : 2.54023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/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 15002 exclusions, 5050 interactions(1-4) and 9952 GB exclusions NBONDS: found 740579 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)=-716.298 E(kin)=8787.313 temperature=498.476 | | Etotal =-9503.611 grad(E)=44.657 E(BOND)=4599.896 E(ANGL)=2714.210 | | E(DIHE)=3043.733 E(IMPR)=252.196 E(VDW )=538.143 E(ELEC)=-20721.765 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=54.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1970.600 E(kin)=8766.849 temperature=497.315 | | Etotal =-10737.449 grad(E)=39.660 E(BOND)=3408.268 E(ANGL)=2569.307 | | E(DIHE)=2883.152 E(IMPR)=210.478 E(VDW )=512.884 E(ELEC)=-20426.438 | | E(HARM)=0.000 E(CDIH)=25.032 E(NCS )=0.000 E(NOE )=79.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.075 E(kin)=8958.301 temperature=508.175 | | Etotal =-10800.376 grad(E)=39.346 E(BOND)=3412.449 E(ANGL)=2549.226 | | E(DIHE)=2921.354 E(IMPR)=231.864 E(VDW )=505.543 E(ELEC)=-20515.541 | | E(HARM)=0.000 E(CDIH)=22.610 E(NCS )=0.000 E(NOE )=72.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=318.868 E(kin)=290.169 temperature=16.460 | | Etotal =199.545 grad(E)=1.273 E(BOND)=153.972 E(ANGL)=83.215 | | E(DIHE)=43.291 E(IMPR)=9.899 E(VDW )=36.281 E(ELEC)=81.602 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=10.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2104.895 E(kin)=8798.724 temperature=499.123 | | Etotal =-10903.619 grad(E)=39.069 E(BOND)=3344.535 E(ANGL)=2560.200 | | E(DIHE)=2902.972 E(IMPR)=243.740 E(VDW )=709.184 E(ELEC)=-20757.915 | | E(HARM)=0.000 E(CDIH)=24.372 E(NCS )=0.000 E(NOE )=69.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.287 E(kin)=8832.010 temperature=501.011 | | Etotal =-10896.296 grad(E)=39.011 E(BOND)=3352.626 E(ANGL)=2525.458 | | E(DIHE)=2894.008 E(IMPR)=229.224 E(VDW )=578.420 E(ELEC)=-20568.840 | | E(HARM)=0.000 E(CDIH)=24.575 E(NCS )=0.000 E(NOE )=68.232 | | 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)=37.970 E(kin)=77.454 temperature=4.394 | | Etotal =78.072 grad(E)=0.379 E(BOND)=69.186 E(ANGL)=46.354 | | E(DIHE)=9.543 E(IMPR)=12.412 E(VDW )=68.690 E(ELEC)=100.999 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=6.708 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1953.181 E(kin)=8895.155 temperature=504.593 | | Etotal =-10848.336 grad(E)=39.179 E(BOND)=3382.538 E(ANGL)=2537.342 | | E(DIHE)=2907.681 E(IMPR)=230.544 E(VDW )=541.982 E(ELEC)=-20542.191 | | E(HARM)=0.000 E(CDIH)=23.593 E(NCS )=0.000 E(NOE )=70.175 | | 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)=252.792 E(kin)=221.554 temperature=12.568 | | Etotal =158.924 grad(E)=0.954 E(BOND)=123.052 E(ANGL)=68.395 | | E(DIHE)=34.198 E(IMPR)=11.303 E(VDW )=65.917 E(ELEC)=95.604 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2183.796 E(kin)=8852.090 temperature=502.150 | | Etotal =-11035.887 grad(E)=38.627 E(BOND)=3290.455 E(ANGL)=2497.826 | | E(DIHE)=2900.023 E(IMPR)=229.206 E(VDW )=496.217 E(ELEC)=-20552.620 | | E(HARM)=0.000 E(CDIH)=18.894 E(NCS )=0.000 E(NOE )=84.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.675 E(kin)=8824.437 temperature=500.582 | | Etotal =-11021.111 grad(E)=38.773 E(BOND)=3318.398 E(ANGL)=2501.414 | | E(DIHE)=2903.967 E(IMPR)=230.028 E(VDW )=641.640 E(ELEC)=-20716.768 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=79.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.695 E(kin)=81.153 temperature=4.604 | | Etotal =89.999 grad(E)=0.300 E(BOND)=52.921 E(ANGL)=51.452 | | E(DIHE)=7.122 E(IMPR)=9.662 E(VDW )=92.372 E(ELEC)=95.369 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=12.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2034.345 E(kin)=8871.582 temperature=503.256 | | Etotal =-10905.928 grad(E)=39.043 E(BOND)=3361.158 E(ANGL)=2525.366 | | E(DIHE)=2906.443 E(IMPR)=230.372 E(VDW )=575.201 E(ELEC)=-20600.383 | | E(HARM)=0.000 E(CDIH)=22.582 E(NCS )=0.000 E(NOE )=73.334 | | 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 150 steps ----------------------- | E(kin)+E(total)=238.592 E(kin)=189.817 temperature=10.768 | | Etotal =161.776 grad(E)=0.821 E(BOND)=109.281 E(ANGL)=65.482 | | E(DIHE)=28.278 E(IMPR)=10.787 E(VDW )=89.151 E(ELEC)=126.087 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=11.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2065.607 E(kin)=8789.363 temperature=498.592 | | Etotal =-10854.970 grad(E)=38.544 E(BOND)=3309.966 E(ANGL)=2530.752 | | E(DIHE)=2881.438 E(IMPR)=234.666 E(VDW )=583.713 E(ELEC)=-20490.056 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.240 E(kin)=8798.323 temperature=499.100 | | Etotal =-10935.564 grad(E)=38.752 E(BOND)=3320.535 E(ANGL)=2540.398 | | E(DIHE)=2889.050 E(IMPR)=236.627 E(VDW )=532.618 E(ELEC)=-20554.145 | | E(HARM)=0.000 E(CDIH)=21.934 E(NCS )=0.000 E(NOE )=77.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.043 E(kin)=45.038 temperature=2.555 | | Etotal =66.198 grad(E)=0.176 E(BOND)=53.414 E(ANGL)=35.735 | | E(DIHE)=9.594 E(IMPR)=9.141 E(VDW )=31.094 E(ELEC)=50.252 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2060.069 E(kin)=8853.268 temperature=502.217 | | Etotal =-10913.337 grad(E)=38.971 E(BOND)=3351.002 E(ANGL)=2529.124 | | E(DIHE)=2902.095 E(IMPR)=231.936 E(VDW )=564.555 E(ELEC)=-20588.824 | | E(HARM)=0.000 E(CDIH)=22.420 E(NCS )=0.000 E(NOE )=74.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.681 E(kin)=168.927 temperature=9.583 | | Etotal =144.530 grad(E)=0.727 E(BOND)=99.897 E(ANGL)=59.813 | | E(DIHE)=26.067 E(IMPR)=10.747 E(VDW )=80.887 E(ELEC)=113.823 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=10.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.03175 -0.00709 0.00919 ang. mom. [amu A/ps] : 141815.06798 263551.75495 72640.05963 kin. ener. [Kcal/mol] : 0.40388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2407.493 E(kin)=8355.246 temperature=473.966 | | Etotal =-10762.739 grad(E)=37.888 E(BOND)=3241.623 E(ANGL)=2597.459 | | E(DIHE)=2881.438 E(IMPR)=328.533 E(VDW )=583.713 E(ELEC)=-20490.056 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=71.863 | | 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 736810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2944.195 E(kin)=8452.841 temperature=479.502 | | Etotal =-11397.036 grad(E)=35.584 E(BOND)=2912.674 E(ANGL)=2383.425 | | E(DIHE)=2863.664 E(IMPR)=270.563 E(VDW )=521.704 E(ELEC)=-20434.994 | | E(HARM)=0.000 E(CDIH)=18.391 E(NCS )=0.000 E(NOE )=67.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.616 E(kin)=8436.791 temperature=478.592 | | Etotal =-11229.407 grad(E)=36.202 E(BOND)=2971.574 E(ANGL)=2408.745 | | E(DIHE)=2884.556 E(IMPR)=284.945 E(VDW )=540.265 E(ELEC)=-20414.766 | | E(HARM)=0.000 E(CDIH)=21.711 E(NCS )=0.000 E(NOE )=73.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.745 E(kin)=91.338 temperature=5.181 | | Etotal =99.332 grad(E)=0.424 E(BOND)=56.296 E(ANGL)=53.035 | | E(DIHE)=14.848 E(IMPR)=16.670 E(VDW )=35.305 E(ELEC)=39.062 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=4.990 | | 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 736283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3026.418 E(kin)=8451.710 temperature=479.438 | | Etotal =-11478.127 grad(E)=35.735 E(BOND)=2950.150 E(ANGL)=2338.663 | | E(DIHE)=2876.986 E(IMPR)=259.627 E(VDW )=532.241 E(ELEC)=-20533.839 | | E(HARM)=0.000 E(CDIH)=29.328 E(NCS )=0.000 E(NOE )=68.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3038.558 E(kin)=8384.796 temperature=475.642 | | Etotal =-11423.354 grad(E)=35.943 E(BOND)=2933.860 E(ANGL)=2342.552 | | E(DIHE)=2870.606 E(IMPR)=266.864 E(VDW )=525.684 E(ELEC)=-20461.881 | | E(HARM)=0.000 E(CDIH)=19.136 E(NCS )=0.000 E(NOE )=79.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.816 E(kin)=51.559 temperature=2.925 | | Etotal =55.359 grad(E)=0.231 E(BOND)=43.933 E(ANGL)=40.246 | | E(DIHE)=5.620 E(IMPR)=4.237 E(VDW )=19.914 E(ELEC)=38.447 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2915.587 E(kin)=8410.794 temperature=477.117 | | Etotal =-11326.381 grad(E)=36.073 E(BOND)=2952.717 E(ANGL)=2375.649 | | E(DIHE)=2877.581 E(IMPR)=275.904 E(VDW )=532.975 E(ELEC)=-20438.324 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=76.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.382 E(kin)=78.590 temperature=4.458 | | Etotal =125.974 grad(E)=0.365 E(BOND)=53.901 E(ANGL)=57.547 | | E(DIHE)=13.216 E(IMPR)=15.154 E(VDW )=29.575 E(ELEC)=45.354 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3000.899 E(kin)=8344.279 temperature=473.344 | | Etotal =-11345.179 grad(E)=36.015 E(BOND)=2918.287 E(ANGL)=2332.325 | | E(DIHE)=2878.237 E(IMPR)=271.677 E(VDW )=531.310 E(ELEC)=-20370.507 | | E(HARM)=0.000 E(CDIH)=18.069 E(NCS )=0.000 E(NOE )=75.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3022.110 E(kin)=8368.868 temperature=474.739 | | Etotal =-11390.979 grad(E)=35.953 E(BOND)=2931.040 E(ANGL)=2325.583 | | E(DIHE)=2881.520 E(IMPR)=262.118 E(VDW )=539.990 E(ELEC)=-20421.359 | | E(HARM)=0.000 E(CDIH)=20.978 E(NCS )=0.000 E(NOE )=69.152 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.184 E(kin)=42.559 temperature=2.414 | | Etotal =44.350 grad(E)=0.187 E(BOND)=38.455 E(ANGL)=38.772 | | E(DIHE)=6.081 E(IMPR)=7.552 E(VDW )=26.274 E(ELEC)=65.953 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2951.095 E(kin)=8396.819 temperature=476.324 | | Etotal =-11347.913 grad(E)=36.033 E(BOND)=2945.491 E(ANGL)=2358.960 | | E(DIHE)=2878.894 E(IMPR)=271.309 E(VDW )=535.313 E(ELEC)=-20432.669 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=74.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.651 E(kin)=71.498 temperature=4.056 | | Etotal =110.284 grad(E)=0.322 E(BOND)=50.341 E(ANGL)=57.148 | | E(DIHE)=11.499 E(IMPR)=14.641 E(VDW )=28.708 E(ELEC)=53.714 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=6.772 | | 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 734379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3066.111 E(kin)=8324.887 temperature=472.244 | | Etotal =-11390.998 grad(E)=35.871 E(BOND)=2975.328 E(ANGL)=2335.744 | | E(DIHE)=2909.781 E(IMPR)=243.327 E(VDW )=389.090 E(ELEC)=-20342.016 | | E(HARM)=0.000 E(CDIH)=22.765 E(NCS )=0.000 E(NOE )=74.983 | | 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)=-3047.713 E(kin)=8380.675 temperature=475.408 | | Etotal =-11428.389 grad(E)=35.888 E(BOND)=2935.071 E(ANGL)=2329.534 | | E(DIHE)=2891.018 E(IMPR)=251.730 E(VDW )=453.359 E(ELEC)=-20390.895 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=81.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.537 E(kin)=55.039 temperature=3.122 | | Etotal =70.401 grad(E)=0.235 E(BOND)=51.234 E(ANGL)=28.508 | | E(DIHE)=18.855 E(IMPR)=7.573 E(VDW )=36.609 E(ELEC)=45.148 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=12.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2975.249 E(kin)=8392.783 temperature=476.095 | | Etotal =-11368.032 grad(E)=35.997 E(BOND)=2942.886 E(ANGL)=2351.604 | | E(DIHE)=2881.925 E(IMPR)=266.414 E(VDW )=514.825 E(ELEC)=-20422.225 | | E(HARM)=0.000 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=75.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.040 E(kin)=68.118 temperature=3.864 | | Etotal =107.589 grad(E)=0.309 E(BOND)=50.767 E(ANGL)=53.056 | | E(DIHE)=14.684 E(IMPR)=15.715 E(VDW )=47.037 E(ELEC)=54.779 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=9.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.04401 -0.00607 -0.08582 ang. mom. [amu A/ps] : -35518.84580 136298.92168 200066.54206 kin. ener. [Kcal/mol] : 3.29985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3176.704 E(kin)=8112.112 temperature=460.174 | | Etotal =-11288.816 grad(E)=35.374 E(BOND)=2917.087 E(ANGL)=2398.837 | | E(DIHE)=2909.781 E(IMPR)=340.658 E(VDW )=389.090 E(ELEC)=-20342.016 | | E(HARM)=0.000 E(CDIH)=22.765 E(NCS )=0.000 E(NOE )=74.983 | | 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 733452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3841.563 E(kin)=7932.380 temperature=449.978 | | Etotal =-11773.943 grad(E)=34.383 E(BOND)=2728.642 E(ANGL)=2263.741 | | E(DIHE)=2869.615 E(IMPR)=297.487 E(VDW )=492.349 E(ELEC)=-20516.678 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=70.326 | | 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)=-3692.698 E(kin)=8010.213 temperature=454.393 | | Etotal =-11702.912 grad(E)=34.203 E(BOND)=2728.130 E(ANGL)=2248.228 | | E(DIHE)=2892.286 E(IMPR)=295.175 E(VDW )=439.353 E(ELEC)=-20404.088 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=78.315 | | 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)=170.395 E(kin)=102.099 temperature=5.792 | | Etotal =102.623 grad(E)=0.342 E(BOND)=41.382 E(ANGL)=56.941 | | E(DIHE)=19.803 E(IMPR)=14.395 E(VDW )=51.922 E(ELEC)=52.345 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=6.470 | | 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 734632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3829.276 E(kin)=7962.121 temperature=451.665 | | Etotal =-11791.397 grad(E)=33.999 E(BOND)=2706.987 E(ANGL)=2204.543 | | E(DIHE)=2877.075 E(IMPR)=301.291 E(VDW )=500.723 E(ELEC)=-20478.285 | | E(HARM)=0.000 E(CDIH)=28.263 E(NCS )=0.000 E(NOE )=68.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.504 E(kin)=7931.089 temperature=449.905 | | Etotal =-11760.592 grad(E)=34.085 E(BOND)=2707.039 E(ANGL)=2200.685 | | E(DIHE)=2878.558 E(IMPR)=306.496 E(VDW )=536.236 E(ELEC)=-20477.651 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=68.888 | | 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)=35.494 E(kin)=50.059 temperature=2.840 | | Etotal =59.110 grad(E)=0.274 E(BOND)=37.007 E(ANGL)=37.288 | | E(DIHE)=6.124 E(IMPR)=8.079 E(VDW )=35.685 E(ELEC)=36.152 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3761.101 E(kin)=7970.651 temperature=452.149 | | Etotal =-11731.752 grad(E)=34.144 E(BOND)=2717.585 E(ANGL)=2224.457 | | E(DIHE)=2885.422 E(IMPR)=300.835 E(VDW )=487.795 E(ELEC)=-20440.870 | | E(HARM)=0.000 E(CDIH)=19.423 E(NCS )=0.000 E(NOE )=73.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.805 E(kin)=89.612 temperature=5.083 | | Etotal =88.569 grad(E)=0.315 E(BOND)=40.647 E(ANGL)=53.679 | | E(DIHE)=16.185 E(IMPR)=12.972 E(VDW )=65.812 E(ELEC)=58.107 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3809.614 E(kin)=7977.149 temperature=452.518 | | Etotal =-11786.762 grad(E)=33.776 E(BOND)=2664.505 E(ANGL)=2190.434 | | E(DIHE)=2861.012 E(IMPR)=297.898 E(VDW )=469.457 E(ELEC)=-20352.253 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=62.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3869.010 E(kin)=7929.743 temperature=449.828 | | Etotal =-11798.753 grad(E)=34.021 E(BOND)=2691.374 E(ANGL)=2189.284 | | E(DIHE)=2874.108 E(IMPR)=296.470 E(VDW )=458.468 E(ELEC)=-20400.113 | | E(HARM)=0.000 E(CDIH)=19.854 E(NCS )=0.000 E(NOE )=71.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.408 E(kin)=45.179 temperature=2.563 | | Etotal =54.931 grad(E)=0.252 E(BOND)=42.031 E(ANGL)=38.561 | | E(DIHE)=6.406 E(IMPR)=9.435 E(VDW )=37.593 E(ELEC)=26.699 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3797.071 E(kin)=7957.015 temperature=451.376 | | Etotal =-11754.086 grad(E)=34.103 E(BOND)=2708.848 E(ANGL)=2212.733 | | E(DIHE)=2881.651 E(IMPR)=299.380 E(VDW )=478.019 E(ELEC)=-20427.284 | | E(HARM)=0.000 E(CDIH)=19.567 E(NCS )=0.000 E(NOE )=73.001 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.859 E(kin)=80.036 temperature=4.540 | | Etotal =85.047 grad(E)=0.301 E(BOND)=42.930 E(ANGL)=51.880 | | E(DIHE)=14.723 E(IMPR)=12.087 E(VDW )=59.579 E(ELEC)=53.457 | | E(HARM)=0.000 E(CDIH)=4.239 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 | ------------------------------------------------------------------------------- NBONDS: found 736128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3844.168 E(kin)=7943.989 temperature=450.637 | | Etotal =-11788.156 grad(E)=34.048 E(BOND)=2697.844 E(ANGL)=2212.682 | | E(DIHE)=2866.353 E(IMPR)=294.896 E(VDW )=568.155 E(ELEC)=-20514.596 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=71.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3837.777 E(kin)=7937.482 temperature=450.267 | | Etotal =-11775.259 grad(E)=33.986 E(BOND)=2691.861 E(ANGL)=2179.991 | | E(DIHE)=2870.890 E(IMPR)=291.646 E(VDW )=504.114 E(ELEC)=-20404.831 | | E(HARM)=0.000 E(CDIH)=21.411 E(NCS )=0.000 E(NOE )=69.660 | | 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)=27.147 E(kin)=50.646 temperature=2.873 | | Etotal =53.164 grad(E)=0.209 E(BOND)=39.790 E(ANGL)=35.118 | | E(DIHE)=6.426 E(IMPR)=8.871 E(VDW )=38.198 E(ELEC)=52.980 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=4.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3807.247 E(kin)=7952.132 temperature=451.098 | | Etotal =-11759.379 grad(E)=34.074 E(BOND)=2704.601 E(ANGL)=2204.547 | | E(DIHE)=2878.960 E(IMPR)=297.447 E(VDW )=484.543 E(ELEC)=-20421.671 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=72.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.093 E(kin)=74.277 temperature=4.214 | | Etotal =78.838 grad(E)=0.286 E(BOND)=42.804 E(ANGL)=50.279 | | E(DIHE)=13.950 E(IMPR)=11.851 E(VDW )=56.167 E(ELEC)=54.217 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.965 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.00806 -0.01124 -0.01842 ang. mom. [amu A/ps] :-102473.89571 122016.18099 -62631.10238 kin. ener. [Kcal/mol] : 0.18748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4114.937 E(kin)=7543.533 temperature=427.920 | | Etotal =-11658.470 grad(E)=33.718 E(BOND)=2650.651 E(ANGL)=2271.603 | | E(DIHE)=2866.353 E(IMPR)=412.854 E(VDW )=568.155 E(ELEC)=-20514.596 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=71.578 | | 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 737629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4771.234 E(kin)=7555.136 temperature=428.578 | | Etotal =-12326.370 grad(E)=32.400 E(BOND)=2471.156 E(ANGL)=2063.907 | | E(DIHE)=2864.966 E(IMPR)=337.582 E(VDW )=515.038 E(ELEC)=-20669.626 | | E(HARM)=0.000 E(CDIH)=27.301 E(NCS )=0.000 E(NOE )=63.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4560.050 E(kin)=7571.546 temperature=429.509 | | Etotal =-12131.596 grad(E)=32.781 E(BOND)=2557.052 E(ANGL)=2077.568 | | E(DIHE)=2871.873 E(IMPR)=342.233 E(VDW )=559.170 E(ELEC)=-20623.977 | | E(HARM)=0.000 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=65.715 | | 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)=194.639 E(kin)=67.915 temperature=3.853 | | Etotal =151.833 grad(E)=0.266 E(BOND)=49.505 E(ANGL)=47.597 | | E(DIHE)=7.164 E(IMPR)=23.219 E(VDW )=13.967 E(ELEC)=83.021 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4836.773 E(kin)=7458.085 temperature=423.073 | | Etotal =-12294.858 grad(E)=32.419 E(BOND)=2558.689 E(ANGL)=2072.453 | | E(DIHE)=2869.183 E(IMPR)=323.190 E(VDW )=578.487 E(ELEC)=-20792.497 | | E(HARM)=0.000 E(CDIH)=20.510 E(NCS )=0.000 E(NOE )=75.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4789.437 E(kin)=7497.159 temperature=425.289 | | Etotal =-12286.596 grad(E)=32.564 E(BOND)=2534.418 E(ANGL)=2039.838 | | E(DIHE)=2878.785 E(IMPR)=308.733 E(VDW )=563.643 E(ELEC)=-20703.313 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=71.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.065 E(kin)=43.697 temperature=2.479 | | Etotal =57.173 grad(E)=0.151 E(BOND)=38.939 E(ANGL)=32.265 | | E(DIHE)=9.302 E(IMPR)=11.982 E(VDW )=47.344 E(ELEC)=81.377 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=7.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4674.743 E(kin)=7534.352 temperature=427.399 | | Etotal =-12209.096 grad(E)=32.673 E(BOND)=2545.735 E(ANGL)=2058.703 | | E(DIHE)=2875.329 E(IMPR)=325.483 E(VDW )=561.406 E(ELEC)=-20663.645 | | E(HARM)=0.000 E(CDIH)=19.339 E(NCS )=0.000 E(NOE )=68.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.382 E(kin)=68.149 temperature=3.866 | | Etotal =138.446 grad(E)=0.242 E(BOND)=45.952 E(ANGL)=44.824 | | E(DIHE)=8.993 E(IMPR)=24.938 E(VDW )=34.975 E(ELEC)=91.274 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4900.154 E(kin)=7542.973 temperature=427.888 | | Etotal =-12443.127 grad(E)=32.099 E(BOND)=2497.748 E(ANGL)=2071.322 | | E(DIHE)=2868.214 E(IMPR)=316.189 E(VDW )=626.018 E(ELEC)=-20894.649 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=63.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4890.449 E(kin)=7501.914 temperature=425.559 | | Etotal =-12392.363 grad(E)=32.418 E(BOND)=2523.266 E(ANGL)=2018.632 | | E(DIHE)=2875.441 E(IMPR)=309.100 E(VDW )=662.134 E(ELEC)=-20865.525 | | E(HARM)=0.000 E(CDIH)=17.021 E(NCS )=0.000 E(NOE )=67.569 | | 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)=30.038 E(kin)=42.883 temperature=2.433 | | Etotal =44.699 grad(E)=0.243 E(BOND)=27.621 E(ANGL)=36.455 | | E(DIHE)=8.947 E(IMPR)=6.205 E(VDW )=30.853 E(ELEC)=41.873 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4746.645 E(kin)=7523.539 temperature=426.786 | | Etotal =-12270.185 grad(E)=32.588 E(BOND)=2538.246 E(ANGL)=2045.346 | | E(DIHE)=2875.367 E(IMPR)=320.022 E(VDW )=594.982 E(ELEC)=-20730.938 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=68.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.481 E(kin)=62.794 temperature=3.562 | | Etotal =144.596 grad(E)=0.271 E(BOND)=42.121 E(ANGL)=46.252 | | E(DIHE)=8.978 E(IMPR)=22.070 E(VDW )=58.202 E(ELEC)=123.269 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4847.593 E(kin)=7535.324 temperature=427.454 | | Etotal =-12382.917 grad(E)=32.283 E(BOND)=2464.741 E(ANGL)=2040.303 | | E(DIHE)=2884.687 E(IMPR)=318.199 E(VDW )=618.638 E(ELEC)=-20783.759 | | E(HARM)=0.000 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=62.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4897.413 E(kin)=7485.714 temperature=424.640 | | Etotal =-12383.127 grad(E)=32.381 E(BOND)=2521.971 E(ANGL)=2021.276 | | E(DIHE)=2873.770 E(IMPR)=305.406 E(VDW )=616.402 E(ELEC)=-20806.603 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=67.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.077 E(kin)=47.331 temperature=2.685 | | Etotal =53.868 grad(E)=0.256 E(BOND)=35.852 E(ANGL)=36.686 | | E(DIHE)=8.825 E(IMPR)=11.677 E(VDW )=17.455 E(ELEC)=35.647 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=6.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4784.337 E(kin)=7514.083 temperature=426.249 | | Etotal =-12298.420 grad(E)=32.536 E(BOND)=2534.177 E(ANGL)=2039.329 | | E(DIHE)=2874.967 E(IMPR)=316.368 E(VDW )=600.337 E(ELEC)=-20749.854 | | E(HARM)=0.000 E(CDIH)=18.185 E(NCS )=0.000 E(NOE )=68.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.889 E(kin)=61.527 temperature=3.490 | | Etotal =137.106 grad(E)=0.282 E(BOND)=41.251 E(ANGL)=45.272 | | E(DIHE)=8.966 E(IMPR)=20.963 E(VDW )=51.989 E(ELEC)=113.082 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.05134 0.05409 -0.02735 ang. mom. [amu A/ps] :-266314.28130-252307.71068-119488.97110 kin. ener. [Kcal/mol] : 2.22958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5193.895 E(kin)=7051.831 temperature=400.027 | | Etotal =-12245.726 grad(E)=32.053 E(BOND)=2422.149 E(ANGL)=2092.806 | | E(DIHE)=2884.687 E(IMPR)=445.478 E(VDW )=618.638 E(ELEC)=-20783.759 | | E(HARM)=0.000 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=62.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5653.300 E(kin)=7089.498 temperature=402.164 | | Etotal =-12742.798 grad(E)=31.000 E(BOND)=2370.351 E(ANGL)=1909.643 | | E(DIHE)=2880.223 E(IMPR)=329.169 E(VDW )=530.234 E(ELEC)=-20850.214 | | E(HARM)=0.000 E(CDIH)=19.335 E(NCS )=0.000 E(NOE )=68.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5472.626 E(kin)=7107.516 temperature=403.186 | | Etotal =-12580.141 grad(E)=31.395 E(BOND)=2392.039 E(ANGL)=1937.793 | | E(DIHE)=2875.952 E(IMPR)=350.483 E(VDW )=531.631 E(ELEC)=-20754.263 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=67.279 | | 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)=133.157 E(kin)=58.799 temperature=3.335 | | Etotal =121.465 grad(E)=0.275 E(BOND)=46.021 E(ANGL)=38.366 | | E(DIHE)=6.808 E(IMPR)=29.275 E(VDW )=39.633 E(ELEC)=43.428 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5587.054 E(kin)=7099.792 temperature=402.748 | | Etotal =-12686.846 grad(E)=31.090 E(BOND)=2362.184 E(ANGL)=1972.938 | | E(DIHE)=2889.413 E(IMPR)=336.041 E(VDW )=650.188 E(ELEC)=-20986.697 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=76.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5631.139 E(kin)=7043.347 temperature=399.546 | | Etotal =-12674.486 grad(E)=31.263 E(BOND)=2383.796 E(ANGL)=1928.876 | | E(DIHE)=2883.099 E(IMPR)=320.106 E(VDW )=570.556 E(ELEC)=-20851.615 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=73.379 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.630 E(kin)=47.551 temperature=2.697 | | Etotal =64.433 grad(E)=0.174 E(BOND)=38.785 E(ANGL)=35.683 | | E(DIHE)=6.341 E(IMPR)=11.377 E(VDW )=25.745 E(ELEC)=47.945 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5551.882 E(kin)=7075.432 temperature=401.366 | | Etotal =-12627.314 grad(E)=31.329 E(BOND)=2387.918 E(ANGL)=1933.335 | | E(DIHE)=2879.526 E(IMPR)=335.295 E(VDW )=551.093 E(ELEC)=-20802.939 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=70.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.598 E(kin)=62.359 temperature=3.537 | | Etotal =108.064 grad(E)=0.239 E(BOND)=42.756 E(ANGL)=37.316 | | E(DIHE)=7.486 E(IMPR)=26.906 E(VDW )=38.673 E(ELEC)=66.796 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=8.369 | | 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 743286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5754.623 E(kin)=7106.487 temperature=403.128 | | Etotal =-12861.111 grad(E)=30.983 E(BOND)=2326.107 E(ANGL)=1952.709 | | E(DIHE)=2868.298 E(IMPR)=315.142 E(VDW )=630.375 E(ELEC)=-21041.102 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=73.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5740.073 E(kin)=7073.079 temperature=401.233 | | Etotal =-12813.152 grad(E)=31.123 E(BOND)=2360.467 E(ANGL)=1902.874 | | E(DIHE)=2878.618 E(IMPR)=320.965 E(VDW )=635.339 E(ELEC)=-21006.442 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=76.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.817 E(kin)=49.793 temperature=2.825 | | Etotal =55.715 grad(E)=0.232 E(BOND)=38.069 E(ANGL)=26.272 | | E(DIHE)=9.140 E(IMPR)=10.398 E(VDW )=20.337 E(ELEC)=48.370 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=5.173 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5614.612 E(kin)=7074.647 temperature=401.322 | | Etotal =-12689.260 grad(E)=31.260 E(BOND)=2378.767 E(ANGL)=1923.181 | | E(DIHE)=2879.223 E(IMPR)=330.518 E(VDW )=579.175 E(ELEC)=-20870.773 | | E(HARM)=0.000 E(CDIH)=18.348 E(NCS )=0.000 E(NOE )=72.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.415 E(kin)=58.481 temperature=3.317 | | Etotal =128.432 grad(E)=0.256 E(BOND)=43.235 E(ANGL)=36.941 | | E(DIHE)=8.087 E(IMPR)=23.754 E(VDW )=52.078 E(ELEC)=113.830 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5881.898 E(kin)=7004.335 temperature=397.333 | | Etotal =-12886.232 grad(E)=31.185 E(BOND)=2355.119 E(ANGL)=1875.159 | | E(DIHE)=2873.376 E(IMPR)=309.313 E(VDW )=525.365 E(ELEC)=-20913.270 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=72.385 | | 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)=-5862.762 E(kin)=7064.907 temperature=400.769 | | Etotal =-12927.669 grad(E)=30.986 E(BOND)=2356.392 E(ANGL)=1889.220 | | E(DIHE)=2876.181 E(IMPR)=309.000 E(VDW )=583.703 E(ELEC)=-21028.298 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=70.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.734 E(kin)=39.909 temperature=2.264 | | Etotal =43.419 grad(E)=0.184 E(BOND)=30.901 E(ANGL)=21.853 | | E(DIHE)=6.842 E(IMPR)=13.562 E(VDW )=24.265 E(ELEC)=42.615 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5676.650 E(kin)=7072.212 temperature=401.184 | | Etotal =-12748.862 grad(E)=31.192 E(BOND)=2373.174 E(ANGL)=1914.691 | | E(DIHE)=2878.462 E(IMPR)=325.139 E(VDW )=580.307 E(ELEC)=-20910.155 | | E(HARM)=0.000 E(CDIH)=17.675 E(NCS )=0.000 E(NOE )=71.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.256 E(kin)=54.599 temperature=3.097 | | Etotal =153.296 grad(E)=0.268 E(BOND)=41.648 E(ANGL)=36.866 | | E(DIHE)=7.905 E(IMPR)=23.580 E(VDW )=46.746 E(ELEC)=121.757 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=8.019 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.02285 0.03787 -0.00911 ang. mom. [amu A/ps] : 91420.55511-142211.18365 -62446.26274 kin. ener. [Kcal/mol] : 0.72060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6027.455 E(kin)=6723.343 temperature=381.393 | | Etotal =-12750.798 grad(E)=31.037 E(BOND)=2314.974 E(ANGL)=1927.013 | | E(DIHE)=2873.376 E(IMPR)=433.039 E(VDW )=525.365 E(ELEC)=-20913.270 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=72.385 | | 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 742441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6553.620 E(kin)=6582.993 temperature=373.432 | | Etotal =-13136.613 grad(E)=30.153 E(BOND)=2302.985 E(ANGL)=1830.303 | | E(DIHE)=2853.954 E(IMPR)=309.163 E(VDW )=573.725 E(ELEC)=-21082.381 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=63.999 | | 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)=-6370.645 E(kin)=6671.709 temperature=378.464 | | Etotal =-13042.354 grad(E)=30.422 E(BOND)=2301.909 E(ANGL)=1839.016 | | E(DIHE)=2875.719 E(IMPR)=340.584 E(VDW )=605.298 E(ELEC)=-21091.634 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=71.229 | | 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)=149.094 E(kin)=52.251 temperature=2.964 | | Etotal =118.943 grad(E)=0.218 E(BOND)=44.753 E(ANGL)=25.999 | | E(DIHE)=11.347 E(IMPR)=23.686 E(VDW )=29.229 E(ELEC)=90.610 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=6.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6559.296 E(kin)=6603.869 temperature=374.616 | | Etotal =-13163.166 grad(E)=30.359 E(BOND)=2368.306 E(ANGL)=1774.019 | | E(DIHE)=2878.625 E(IMPR)=344.521 E(VDW )=573.663 E(ELEC)=-21176.534 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=64.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6484.864 E(kin)=6612.701 temperature=375.117 | | Etotal =-13097.565 grad(E)=30.311 E(BOND)=2286.978 E(ANGL)=1820.162 | | E(DIHE)=2868.190 E(IMPR)=335.710 E(VDW )=591.786 E(ELEC)=-21087.785 | | E(HARM)=0.000 E(CDIH)=16.683 E(NCS )=0.000 E(NOE )=70.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.661 E(kin)=43.675 temperature=2.478 | | Etotal =54.074 grad(E)=0.180 E(BOND)=45.326 E(ANGL)=34.729 | | E(DIHE)=5.184 E(IMPR)=17.012 E(VDW )=28.704 E(ELEC)=56.981 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=5.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6427.755 E(kin)=6642.205 temperature=376.791 | | Etotal =-13069.959 grad(E)=30.366 E(BOND)=2294.443 E(ANGL)=1829.589 | | E(DIHE)=2871.954 E(IMPR)=338.147 E(VDW )=598.542 E(ELEC)=-21089.709 | | E(HARM)=0.000 E(CDIH)=16.104 E(NCS )=0.000 E(NOE )=70.970 | | 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)=122.240 E(kin)=56.474 temperature=3.204 | | Etotal =96.425 grad(E)=0.208 E(BOND)=45.655 E(ANGL)=32.092 | | E(DIHE)=9.591 E(IMPR)=20.764 E(VDW )=29.745 E(ELEC)=75.711 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6709.115 E(kin)=6668.431 temperature=378.278 | | Etotal =-13377.546 grad(E)=29.689 E(BOND)=2272.713 E(ANGL)=1777.984 | | E(DIHE)=2874.036 E(IMPR)=300.380 E(VDW )=632.746 E(ELEC)=-21319.370 | | E(HARM)=0.000 E(CDIH)=15.738 E(NCS )=0.000 E(NOE )=68.227 | | 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)=-6642.452 E(kin)=6629.015 temperature=376.042 | | Etotal =-13271.467 grad(E)=30.121 E(BOND)=2271.318 E(ANGL)=1809.353 | | E(DIHE)=2876.986 E(IMPR)=328.977 E(VDW )=606.378 E(ELEC)=-21250.255 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=69.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.272 E(kin)=37.942 temperature=2.152 | | Etotal =58.408 grad(E)=0.189 E(BOND)=42.042 E(ANGL)=25.465 | | E(DIHE)=10.845 E(IMPR)=15.597 E(VDW )=19.650 E(ELEC)=44.022 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=5.787 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6499.321 E(kin)=6637.808 temperature=376.541 | | Etotal =-13137.129 grad(E)=30.285 E(BOND)=2286.735 E(ANGL)=1822.844 | | E(DIHE)=2873.632 E(IMPR)=335.090 E(VDW )=601.154 E(ELEC)=-21143.225 | | E(HARM)=0.000 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=70.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.077 E(kin)=51.427 temperature=2.917 | | Etotal =127.903 grad(E)=0.232 E(BOND)=45.800 E(ANGL)=31.524 | | E(DIHE)=10.303 E(IMPR)=19.678 E(VDW )=27.059 E(ELEC)=100.972 | | E(HARM)=0.000 E(CDIH)=4.610 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 744197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6630.513 E(kin)=6577.812 temperature=373.138 | | Etotal =-13208.325 grad(E)=30.590 E(BOND)=2352.926 E(ANGL)=1842.630 | | E(DIHE)=2879.669 E(IMPR)=309.753 E(VDW )=626.173 E(ELEC)=-21305.884 | | E(HARM)=0.000 E(CDIH)=20.683 E(NCS )=0.000 E(NOE )=65.725 | | 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)=-6665.255 E(kin)=6601.248 temperature=374.467 | | Etotal =-13266.503 grad(E)=30.075 E(BOND)=2270.272 E(ANGL)=1798.389 | | E(DIHE)=2861.017 E(IMPR)=326.104 E(VDW )=607.071 E(ELEC)=-21216.598 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=69.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.735 E(kin)=39.238 temperature=2.226 | | Etotal =47.912 grad(E)=0.280 E(BOND)=57.072 E(ANGL)=33.124 | | E(DIHE)=13.758 E(IMPR)=10.934 E(VDW )=27.358 E(ELEC)=43.939 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6540.804 E(kin)=6628.668 temperature=376.023 | | Etotal =-13169.472 grad(E)=30.232 E(BOND)=2282.619 E(ANGL)=1816.730 | | E(DIHE)=2870.478 E(IMPR)=332.844 E(VDW )=602.633 E(ELEC)=-21161.568 | | E(HARM)=0.000 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=69.997 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.549 E(kin)=51.177 temperature=2.903 | | Etotal =126.418 grad(E)=0.262 E(BOND)=49.380 E(ANGL)=33.642 | | E(DIHE)=12.521 E(IMPR)=18.315 E(VDW )=27.255 E(ELEC)=95.596 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=5.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00889 0.03672 0.02223 ang. mom. [amu A/ps] : 139608.73089 -59125.92402 15742.70043 kin. ener. [Kcal/mol] : 0.67916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6853.350 E(kin)=6217.707 temperature=352.710 | | Etotal =-13071.057 grad(E)=30.549 E(BOND)=2316.443 E(ANGL)=1892.480 | | E(DIHE)=2879.669 E(IMPR)=433.654 E(VDW )=626.173 E(ELEC)=-21305.884 | | E(HARM)=0.000 E(CDIH)=20.683 E(NCS )=0.000 E(NOE )=65.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7548.803 E(kin)=6209.401 temperature=352.239 | | Etotal =-13758.205 grad(E)=29.346 E(BOND)=2177.808 E(ANGL)=1695.351 | | E(DIHE)=2890.836 E(IMPR)=285.937 E(VDW )=630.183 E(ELEC)=-21515.839 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=59.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7324.738 E(kin)=6254.845 temperature=354.817 | | Etotal =-13579.582 grad(E)=29.357 E(BOND)=2189.095 E(ANGL)=1691.524 | | E(DIHE)=2881.371 E(IMPR)=336.969 E(VDW )=638.733 E(ELEC)=-21394.886 | | E(HARM)=0.000 E(CDIH)=15.019 E(NCS )=0.000 E(NOE )=62.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.487 E(kin)=66.461 temperature=3.770 | | Etotal =153.099 grad(E)=0.314 E(BOND)=50.080 E(ANGL)=45.295 | | E(DIHE)=8.202 E(IMPR)=25.321 E(VDW )=18.592 E(ELEC)=82.390 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7671.094 E(kin)=6220.559 temperature=352.872 | | Etotal =-13891.653 grad(E)=29.055 E(BOND)=2197.318 E(ANGL)=1630.999 | | E(DIHE)=2867.208 E(IMPR)=299.731 E(VDW )=728.535 E(ELEC)=-21700.919 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=66.829 | | 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)=-7629.311 E(kin)=6184.530 temperature=350.828 | | Etotal =-13813.841 grad(E)=29.063 E(BOND)=2157.917 E(ANGL)=1665.663 | | E(DIHE)=2872.717 E(IMPR)=310.112 E(VDW )=684.765 E(ELEC)=-21586.921 | | E(HARM)=0.000 E(CDIH)=15.945 E(NCS )=0.000 E(NOE )=65.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.199 E(kin)=32.202 temperature=1.827 | | Etotal =33.312 grad(E)=0.167 E(BOND)=46.064 E(ANGL)=35.107 | | E(DIHE)=8.419 E(IMPR)=11.983 E(VDW )=33.373 E(ELEC)=53.688 | | E(HARM)=0.000 E(CDIH)=3.081 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)=-7477.024 E(kin)=6219.687 temperature=352.823 | | Etotal =-13696.711 grad(E)=29.210 E(BOND)=2173.506 E(ANGL)=1678.593 | | E(DIHE)=2877.044 E(IMPR)=323.540 E(VDW )=661.749 E(ELEC)=-21490.903 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=64.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.599 E(kin)=62.953 temperature=3.571 | | Etotal =161.226 grad(E)=0.292 E(BOND)=50.576 E(ANGL)=42.535 | | E(DIHE)=9.370 E(IMPR)=23.931 E(VDW )=35.489 E(ELEC)=118.552 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7770.931 E(kin)=6196.137 temperature=351.487 | | Etotal =-13967.068 grad(E)=28.667 E(BOND)=2158.094 E(ANGL)=1647.517 | | E(DIHE)=2859.333 E(IMPR)=315.957 E(VDW )=742.514 E(ELEC)=-21761.116 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=56.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7737.404 E(kin)=6181.310 temperature=350.646 | | Etotal =-13918.714 grad(E)=28.897 E(BOND)=2148.041 E(ANGL)=1640.836 | | E(DIHE)=2868.665 E(IMPR)=310.628 E(VDW )=779.854 E(ELEC)=-21746.349 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=65.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.296 E(kin)=27.299 temperature=1.549 | | Etotal =33.789 grad(E)=0.174 E(BOND)=37.753 E(ANGL)=23.808 | | E(DIHE)=5.145 E(IMPR)=9.876 E(VDW )=29.864 E(ELEC)=52.525 | | E(HARM)=0.000 E(CDIH)=2.563 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7563.818 E(kin)=6206.895 temperature=352.097 | | Etotal =-13770.712 grad(E)=29.106 E(BOND)=2165.018 E(ANGL)=1666.008 | | E(DIHE)=2874.251 E(IMPR)=319.236 E(VDW )=701.117 E(ELEC)=-21576.052 | | E(HARM)=0.000 E(CDIH)=15.014 E(NCS )=0.000 E(NOE )=64.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.489 E(kin)=56.725 temperature=3.218 | | Etotal =169.298 grad(E)=0.298 E(BOND)=48.213 E(ANGL)=41.375 | | E(DIHE)=9.108 E(IMPR)=21.245 E(VDW )=65.090 E(ELEC)=157.448 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.439 | | 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 750572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7803.718 E(kin)=6154.232 temperature=349.109 | | Etotal =-13957.950 grad(E)=28.680 E(BOND)=2148.495 E(ANGL)=1633.558 | | E(DIHE)=2879.457 E(IMPR)=293.519 E(VDW )=703.041 E(ELEC)=-21687.306 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=57.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7803.581 E(kin)=6172.744 temperature=350.160 | | Etotal =-13976.325 grad(E)=28.856 E(BOND)=2146.829 E(ANGL)=1645.809 | | E(DIHE)=2870.328 E(IMPR)=300.148 E(VDW )=715.496 E(ELEC)=-21735.564 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=66.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.733 E(kin)=31.011 temperature=1.759 | | Etotal =35.022 grad(E)=0.158 E(BOND)=41.155 E(ANGL)=30.359 | | E(DIHE)=8.412 E(IMPR)=11.084 E(VDW )=37.415 E(ELEC)=48.273 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7623.758 E(kin)=6198.357 temperature=351.613 | | Etotal =-13822.115 grad(E)=29.043 E(BOND)=2160.470 E(ANGL)=1660.958 | | E(DIHE)=2873.270 E(IMPR)=314.464 E(VDW )=704.712 E(ELEC)=-21615.930 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=65.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.088 E(kin)=53.595 temperature=3.040 | | Etotal =172.424 grad(E)=0.290 E(BOND)=47.211 E(ANGL)=39.885 | | E(DIHE)=9.099 E(IMPR)=20.918 E(VDW )=59.718 E(ELEC)=154.744 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=5.894 | | 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] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.03803 0.02295 -0.03104 ang. mom. [amu A/ps] : 166903.99264 123705.13644 135014.48673 kin. ener. [Kcal/mol] : 1.03754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8081.645 E(kin)=5747.087 temperature=326.014 | | Etotal =-13828.732 grad(E)=28.701 E(BOND)=2113.845 E(ANGL)=1680.018 | | E(DIHE)=2879.457 E(IMPR)=410.927 E(VDW )=703.041 E(ELEC)=-21687.306 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=57.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8690.916 E(kin)=5716.688 temperature=324.289 | | Etotal =-14407.604 grad(E)=28.057 E(BOND)=2035.823 E(ANGL)=1579.887 | | E(DIHE)=2866.150 E(IMPR)=307.351 E(VDW )=705.309 E(ELEC)=-21979.809 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=66.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8427.843 E(kin)=5803.589 temperature=329.219 | | Etotal =-14231.432 grad(E)=28.116 E(BOND)=2061.532 E(ANGL)=1584.504 | | E(DIHE)=2877.954 E(IMPR)=308.900 E(VDW )=656.611 E(ELEC)=-21802.934 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=66.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.506 E(kin)=42.460 temperature=2.409 | | Etotal =176.642 grad(E)=0.301 E(BOND)=41.451 E(ANGL)=43.843 | | E(DIHE)=8.095 E(IMPR)=26.213 E(VDW )=22.910 E(ELEC)=98.428 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8790.660 E(kin)=5658.167 temperature=320.969 | | Etotal =-14448.827 grad(E)=27.952 E(BOND)=2058.041 E(ANGL)=1594.960 | | E(DIHE)=2855.061 E(IMPR)=277.028 E(VDW )=805.766 E(ELEC)=-22118.324 | | E(HARM)=0.000 E(CDIH)=14.182 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)=-8691.342 E(kin)=5740.232 temperature=325.625 | | Etotal =-14431.574 grad(E)=27.740 E(BOND)=2034.083 E(ANGL)=1566.393 | | E(DIHE)=2860.477 E(IMPR)=297.820 E(VDW )=784.484 E(ELEC)=-22051.407 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=64.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.753 E(kin)=43.713 temperature=2.480 | | Etotal =65.385 grad(E)=0.171 E(BOND)=31.798 E(ANGL)=27.125 | | E(DIHE)=9.382 E(IMPR)=13.422 E(VDW )=28.966 E(ELEC)=44.869 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=7.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8559.592 E(kin)=5771.911 temperature=327.422 | | Etotal =-14331.503 grad(E)=27.928 E(BOND)=2047.808 E(ANGL)=1575.449 | | E(DIHE)=2869.216 E(IMPR)=303.360 E(VDW )=720.548 E(ELEC)=-21927.171 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=65.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.836 E(kin)=53.482 temperature=3.034 | | Etotal =166.592 grad(E)=0.309 E(BOND)=39.408 E(ANGL)=37.564 | | E(DIHE)=12.375 E(IMPR)=21.548 E(VDW )=69.064 E(ELEC)=145.895 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8728.948 E(kin)=5757.094 temperature=326.581 | | Etotal =-14486.042 grad(E)=27.634 E(BOND)=1997.776 E(ANGL)=1593.512 | | E(DIHE)=2858.956 E(IMPR)=285.467 E(VDW )=833.929 E(ELEC)=-22114.432 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=51.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8801.390 E(kin)=5723.854 temperature=324.696 | | Etotal =-14525.244 grad(E)=27.584 E(BOND)=2015.998 E(ANGL)=1542.868 | | E(DIHE)=2871.597 E(IMPR)=297.775 E(VDW )=788.960 E(ELEC)=-22119.865 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=63.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.771 E(kin)=46.496 temperature=2.638 | | Etotal =60.972 grad(E)=0.251 E(BOND)=32.763 E(ANGL)=29.894 | | E(DIHE)=7.235 E(IMPR)=14.343 E(VDW )=24.526 E(ELEC)=26.548 | | E(HARM)=0.000 E(CDIH)=3.261 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 150 steps ----------------------------- | E(kin)+E(total)=-8640.192 E(kin)=5755.892 temperature=326.513 | | Etotal =-14396.083 grad(E)=27.813 E(BOND)=2037.205 E(ANGL)=1564.589 | | E(DIHE)=2870.009 E(IMPR)=301.498 E(VDW )=743.352 E(ELEC)=-21991.402 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=64.742 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.941 E(kin)=56.042 temperature=3.179 | | Etotal =167.578 grad(E)=0.333 E(BOND)=40.224 E(ANGL)=38.398 | | E(DIHE)=10.991 E(IMPR)=19.623 E(VDW )=66.487 E(ELEC)=150.588 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8859.170 E(kin)=5686.818 temperature=322.595 | | Etotal =-14545.988 grad(E)=27.699 E(BOND)=2029.919 E(ANGL)=1564.325 | | E(DIHE)=2864.991 E(IMPR)=299.930 E(VDW )=781.669 E(ELEC)=-22163.586 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=65.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8809.441 E(kin)=5743.374 temperature=325.803 | | Etotal =-14552.815 grad(E)=27.617 E(BOND)=2022.400 E(ANGL)=1554.360 | | E(DIHE)=2867.572 E(IMPR)=290.061 E(VDW )=807.114 E(ELEC)=-22167.567 | | E(HARM)=0.000 E(CDIH)=12.692 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)=46.987 E(kin)=37.620 temperature=2.134 | | Etotal =54.280 grad(E)=0.211 E(BOND)=34.713 E(ANGL)=26.981 | | E(DIHE)=5.204 E(IMPR)=12.636 E(VDW )=25.051 E(ELEC)=36.383 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=6.360 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8682.504 E(kin)=5752.762 temperature=326.335 | | Etotal =-14435.266 grad(E)=27.764 E(BOND)=2033.503 E(ANGL)=1562.031 | | E(DIHE)=2869.400 E(IMPR)=298.639 E(VDW )=759.292 E(ELEC)=-22035.443 | | E(HARM)=0.000 E(CDIH)=13.616 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.539 E(kin)=52.333 temperature=2.969 | | Etotal =162.494 grad(E)=0.319 E(BOND)=39.444 E(ANGL)=36.159 | | E(DIHE)=9.924 E(IMPR)=18.794 E(VDW )=65.073 E(ELEC)=152.175 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.00304 0.02644 -0.00603 ang. mom. [amu A/ps] : 36454.88616 31484.09181 -67481.75210 kin. ener. [Kcal/mol] : 0.26309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9163.999 E(kin)=5248.605 temperature=297.736 | | Etotal =-14412.604 grad(E)=27.847 E(BOND)=1998.387 E(ANGL)=1611.330 | | E(DIHE)=2864.991 E(IMPR)=417.839 E(VDW )=781.669 E(ELEC)=-22163.586 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=65.508 | | 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 755531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9688.784 E(kin)=5285.462 temperature=299.827 | | Etotal =-14974.246 grad(E)=27.102 E(BOND)=1930.456 E(ANGL)=1498.474 | | E(DIHE)=2862.647 E(IMPR)=284.001 E(VDW )=862.516 E(ELEC)=-22498.191 | | E(HARM)=0.000 E(CDIH)=20.707 E(NCS )=0.000 E(NOE )=65.144 | | 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)=-9489.701 E(kin)=5353.470 temperature=303.685 | | Etotal =-14843.171 grad(E)=27.232 E(BOND)=1953.356 E(ANGL)=1489.365 | | E(DIHE)=2871.955 E(IMPR)=297.892 E(VDW )=782.882 E(ELEC)=-22317.171 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=63.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.484 E(kin)=51.002 temperature=2.893 | | Etotal =142.718 grad(E)=0.265 E(BOND)=42.143 E(ANGL)=37.241 | | E(DIHE)=5.234 E(IMPR)=28.528 E(VDW )=35.228 E(ELEC)=106.023 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.498 | | 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 756052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9727.684 E(kin)=5306.715 temperature=301.033 | | Etotal =-15034.399 grad(E)=26.756 E(BOND)=1882.933 E(ANGL)=1477.178 | | E(DIHE)=2865.268 E(IMPR)=256.477 E(VDW )=832.276 E(ELEC)=-22436.506 | | E(HARM)=0.000 E(CDIH)=19.346 E(NCS )=0.000 E(NOE )=68.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9729.318 E(kin)=5293.111 temperature=300.261 | | Etotal =-15022.429 grad(E)=26.930 E(BOND)=1927.117 E(ANGL)=1452.984 | | E(DIHE)=2871.098 E(IMPR)=284.193 E(VDW )=825.391 E(ELEC)=-22464.888 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=65.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.867 E(kin)=21.549 temperature=1.222 | | Etotal =19.485 grad(E)=0.106 E(BOND)=45.270 E(ANGL)=25.160 | | E(DIHE)=4.410 E(IMPR)=13.565 E(VDW )=9.739 E(ELEC)=34.050 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9609.509 E(kin)=5323.291 temperature=301.973 | | Etotal =-14932.800 grad(E)=27.081 E(BOND)=1940.237 E(ANGL)=1471.174 | | E(DIHE)=2871.526 E(IMPR)=291.043 E(VDW )=804.137 E(ELEC)=-22391.029 | | E(HARM)=0.000 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=64.290 | | 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)=168.747 E(kin)=49.433 temperature=2.804 | | Etotal =135.674 grad(E)=0.252 E(BOND)=45.660 E(ANGL)=36.618 | | E(DIHE)=4.859 E(IMPR)=23.363 E(VDW )=33.462 E(ELEC)=107.959 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=5.787 | | 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 757926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9870.141 E(kin)=5321.162 temperature=301.852 | | Etotal =-15191.303 grad(E)=26.754 E(BOND)=1849.082 E(ANGL)=1463.123 | | E(DIHE)=2873.160 E(IMPR)=270.818 E(VDW )=888.920 E(ELEC)=-22613.154 | | E(HARM)=0.000 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=67.059 | | 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)=-9773.146 E(kin)=5307.011 temperature=301.049 | | Etotal =-15080.157 grad(E)=26.885 E(BOND)=1933.318 E(ANGL)=1437.494 | | E(DIHE)=2862.332 E(IMPR)=281.160 E(VDW )=892.634 E(ELEC)=-22561.760 | | E(HARM)=0.000 E(CDIH)=12.489 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)=47.185 E(kin)=26.537 temperature=1.505 | | Etotal =61.784 grad(E)=0.182 E(BOND)=57.245 E(ANGL)=29.829 | | E(DIHE)=9.454 E(IMPR)=9.014 E(VDW )=46.430 E(ELEC)=98.239 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9664.055 E(kin)=5317.864 temperature=301.665 | | Etotal =-14981.919 grad(E)=27.016 E(BOND)=1937.930 E(ANGL)=1459.948 | | E(DIHE)=2868.462 E(IMPR)=287.748 E(VDW )=833.636 E(ELEC)=-22447.939 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=63.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.239 E(kin)=43.849 temperature=2.487 | | Etotal =135.534 grad(E)=0.249 E(BOND)=49.929 E(ANGL)=37.981 | | E(DIHE)=8.020 E(IMPR)=20.315 E(VDW )=56.617 E(ELEC)=132.154 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9937.447 E(kin)=5241.208 temperature=297.317 | | Etotal =-15178.655 grad(E)=26.870 E(BOND)=1881.094 E(ANGL)=1478.456 | | E(DIHE)=2848.811 E(IMPR)=277.052 E(VDW )=897.934 E(ELEC)=-22645.444 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=72.575 | | 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)=-9930.410 E(kin)=5295.131 temperature=300.375 | | Etotal =-15225.540 grad(E)=26.685 E(BOND)=1911.738 E(ANGL)=1447.134 | | E(DIHE)=2857.066 E(IMPR)=275.194 E(VDW )=883.455 E(ELEC)=-22681.680 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=69.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.200 E(kin)=24.199 temperature=1.373 | | Etotal =25.716 grad(E)=0.164 E(BOND)=35.879 E(ANGL)=24.586 | | E(DIHE)=11.918 E(IMPR)=11.804 E(VDW )=22.552 E(ELEC)=48.925 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9730.644 E(kin)=5312.181 temperature=301.343 | | Etotal =-15042.824 grad(E)=26.933 E(BOND)=1931.382 E(ANGL)=1456.744 | | E(DIHE)=2865.613 E(IMPR)=284.610 E(VDW )=846.091 E(ELEC)=-22506.375 | | E(HARM)=0.000 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=64.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.783 E(kin)=41.053 temperature=2.329 | | Etotal =158.337 grad(E)=0.272 E(BOND)=48.167 E(ANGL)=35.550 | | E(DIHE)=10.397 E(IMPR)=19.337 E(VDW )=54.741 E(ELEC)=154.729 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=5.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.00826 0.02251 0.03137 ang. mom. [amu A/ps] : -81101.48414 -65493.55365 121152.59476 kin. ener. [Kcal/mol] : 0.55086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10171.602 E(kin)=4902.360 temperature=278.095 | | Etotal =-15073.961 grad(E)=27.067 E(BOND)=1851.167 E(ANGL)=1523.458 | | E(DIHE)=2848.811 E(IMPR)=366.670 E(VDW )=897.934 E(ELEC)=-22645.444 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=72.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10732.885 E(kin)=4949.854 temperature=280.789 | | Etotal =-15682.740 grad(E)=25.799 E(BOND)=1745.469 E(ANGL)=1343.132 | | E(DIHE)=2876.169 E(IMPR)=263.990 E(VDW )=947.299 E(ELEC)=-22940.891 | | E(HARM)=0.000 E(CDIH)=14.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10533.080 E(kin)=4917.294 temperature=278.942 | | Etotal =-15450.374 grad(E)=26.389 E(BOND)=1847.799 E(ANGL)=1412.142 | | E(DIHE)=2867.166 E(IMPR)=273.965 E(VDW )=927.155 E(ELEC)=-22859.402 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=66.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.445 E(kin)=52.316 temperature=2.968 | | Etotal =131.972 grad(E)=0.319 E(BOND)=48.187 E(ANGL)=39.830 | | E(DIHE)=12.896 E(IMPR)=20.147 E(VDW )=14.258 E(ELEC)=83.155 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10902.663 E(kin)=4852.622 temperature=275.273 | | Etotal =-15755.285 grad(E)=25.716 E(BOND)=1773.084 E(ANGL)=1365.239 | | E(DIHE)=2877.653 E(IMPR)=255.022 E(VDW )=885.032 E(ELEC)=-22991.318 | | E(HARM)=0.000 E(CDIH)=12.734 E(NCS )=0.000 E(NOE )=67.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10809.641 E(kin)=4866.446 temperature=276.058 | | Etotal =-15676.087 grad(E)=26.004 E(BOND)=1823.968 E(ANGL)=1360.762 | | E(DIHE)=2875.601 E(IMPR)=264.875 E(VDW )=895.918 E(ELEC)=-22969.719 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=61.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.647 E(kin)=37.364 temperature=2.120 | | Etotal =56.382 grad(E)=0.203 E(BOND)=47.406 E(ANGL)=25.365 | | E(DIHE)=10.694 E(IMPR)=10.562 E(VDW )=33.843 E(ELEC)=32.508 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10671.360 E(kin)=4891.870 temperature=277.500 | | Etotal =-15563.230 grad(E)=26.196 E(BOND)=1835.883 E(ANGL)=1386.452 | | E(DIHE)=2871.384 E(IMPR)=269.420 E(VDW )=911.536 E(ELEC)=-22914.561 | | E(HARM)=0.000 E(CDIH)=12.592 E(NCS )=0.000 E(NOE )=64.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.493 E(kin)=52.086 temperature=2.955 | | Etotal =151.771 grad(E)=0.330 E(BOND)=49.261 E(ANGL)=42.130 | | E(DIHE)=12.575 E(IMPR)=16.715 E(VDW )=30.303 E(ELEC)=83.834 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=7.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10916.866 E(kin)=4813.039 temperature=273.028 | | Etotal =-15729.906 grad(E)=26.115 E(BOND)=1745.400 E(ANGL)=1394.065 | | E(DIHE)=2862.296 E(IMPR)=274.244 E(VDW )=1003.394 E(ELEC)=-23076.851 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=54.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10939.695 E(kin)=4848.974 temperature=275.066 | | Etotal =-15788.669 grad(E)=25.882 E(BOND)=1810.176 E(ANGL)=1350.351 | | E(DIHE)=2865.411 E(IMPR)=264.108 E(VDW )=940.683 E(ELEC)=-23097.294 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=65.674 | | 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)=38.339 E(kin)=42.757 temperature=2.425 | | Etotal =54.374 grad(E)=0.274 E(BOND)=41.317 E(ANGL)=31.267 | | E(DIHE)=5.223 E(IMPR)=10.051 E(VDW )=25.737 E(ELEC)=41.102 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10760.805 E(kin)=4877.571 temperature=276.689 | | Etotal =-15638.376 grad(E)=26.091 E(BOND)=1827.314 E(ANGL)=1374.418 | | E(DIHE)=2869.393 E(IMPR)=267.649 E(VDW )=921.252 E(ELEC)=-22975.472 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=64.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.088 E(kin)=53.169 temperature=3.016 | | Etotal =166.240 grad(E)=0.346 E(BOND)=48.308 E(ANGL)=42.412 | | E(DIHE)=11.065 E(IMPR)=15.040 E(VDW )=31.965 E(ELEC)=112.556 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10964.481 E(kin)=4847.948 temperature=275.008 | | Etotal =-15812.428 grad(E)=26.056 E(BOND)=1810.918 E(ANGL)=1383.382 | | E(DIHE)=2884.561 E(IMPR)=250.447 E(VDW )=986.078 E(ELEC)=-23206.070 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=64.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10969.527 E(kin)=4855.214 temperature=275.420 | | Etotal =-15824.741 grad(E)=25.832 E(BOND)=1812.618 E(ANGL)=1343.384 | | E(DIHE)=2873.595 E(IMPR)=267.909 E(VDW )=966.169 E(ELEC)=-23166.971 | | E(HARM)=0.000 E(CDIH)=12.701 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)=47.308 E(kin)=37.258 temperature=2.114 | | Etotal =53.901 grad(E)=0.217 E(BOND)=33.588 E(ANGL)=27.413 | | E(DIHE)=10.213 E(IMPR)=12.443 E(VDW )=25.561 E(ELEC)=43.094 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=5.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10812.986 E(kin)=4871.982 temperature=276.372 | | Etotal =-15684.968 grad(E)=26.027 E(BOND)=1823.640 E(ANGL)=1366.660 | | E(DIHE)=2870.443 E(IMPR)=267.714 E(VDW )=932.481 E(ELEC)=-23023.347 | | E(HARM)=0.000 E(CDIH)=12.527 E(NCS )=0.000 E(NOE )=64.914 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.819 E(kin)=50.606 temperature=2.871 | | Etotal =167.228 grad(E)=0.338 E(BOND)=45.528 E(ANGL)=41.443 | | E(DIHE)=11.010 E(IMPR)=14.435 E(VDW )=36.165 E(ELEC)=129.777 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=6.459 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.01239 -0.00457 -0.02675 ang. mom. [amu A/ps] : 7976.01529 143822.77786 -41323.93051 kin. ener. [Kcal/mol] : 0.31455 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11356.615 E(kin)=4358.881 temperature=247.265 | | Etotal =-15715.496 grad(E)=26.430 E(BOND)=1782.386 E(ANGL)=1425.729 | | E(DIHE)=2884.561 E(IMPR)=333.564 E(VDW )=986.078 E(ELEC)=-23206.070 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=64.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11796.484 E(kin)=4482.788 temperature=254.294 | | Etotal =-16279.272 grad(E)=24.742 E(BOND)=1700.234 E(ANGL)=1185.606 | | E(DIHE)=2871.232 E(IMPR)=260.682 E(VDW )=968.124 E(ELEC)=-23341.734 | | E(HARM)=0.000 E(CDIH)=14.789 E(NCS )=0.000 E(NOE )=61.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11654.091 E(kin)=4462.381 temperature=253.136 | | Etotal =-16116.472 grad(E)=25.222 E(BOND)=1731.803 E(ANGL)=1265.064 | | E(DIHE)=2874.867 E(IMPR)=270.158 E(VDW )=918.300 E(ELEC)=-23251.447 | | E(HARM)=0.000 E(CDIH)=11.536 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)=137.115 E(kin)=50.642 temperature=2.873 | | Etotal =112.225 grad(E)=0.436 E(BOND)=48.214 E(ANGL)=40.976 | | E(DIHE)=9.701 E(IMPR)=14.280 E(VDW )=35.352 E(ELEC)=60.977 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11927.341 E(kin)=4504.719 temperature=255.538 | | Etotal =-16432.061 grad(E)=24.151 E(BOND)=1672.587 E(ANGL)=1180.738 | | E(DIHE)=2870.474 E(IMPR)=258.790 E(VDW )=1080.022 E(ELEC)=-23575.823 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=73.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11882.648 E(kin)=4422.989 temperature=250.902 | | Etotal =-16305.636 grad(E)=24.863 E(BOND)=1713.206 E(ANGL)=1233.280 | | E(DIHE)=2872.209 E(IMPR)=255.443 E(VDW )=1036.603 E(ELEC)=-23494.637 | | E(HARM)=0.000 E(CDIH)=10.758 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)=27.220 E(kin)=41.483 temperature=2.353 | | Etotal =45.946 grad(E)=0.413 E(BOND)=38.703 E(ANGL)=31.059 | | E(DIHE)=7.645 E(IMPR)=10.488 E(VDW )=50.815 E(ELEC)=64.476 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11768.369 E(kin)=4442.685 temperature=252.019 | | Etotal =-16211.054 grad(E)=25.042 E(BOND)=1722.505 E(ANGL)=1249.172 | | E(DIHE)=2873.538 E(IMPR)=262.801 E(VDW )=977.452 E(ELEC)=-23373.042 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=65.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.097 E(kin)=50.306 temperature=2.854 | | Etotal =127.666 grad(E)=0.461 E(BOND)=44.696 E(ANGL)=39.678 | | E(DIHE)=8.834 E(IMPR)=14.529 E(VDW )=73.586 E(ELEC)=136.832 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12022.452 E(kin)=4458.759 temperature=252.931 | | Etotal =-16481.212 grad(E)=24.394 E(BOND)=1690.303 E(ANGL)=1174.512 | | E(DIHE)=2878.530 E(IMPR)=239.948 E(VDW )=1055.283 E(ELEC)=-23591.612 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=61.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11987.323 E(kin)=4418.238 temperature=250.632 | | Etotal =-16405.561 grad(E)=24.708 E(BOND)=1702.599 E(ANGL)=1234.083 | | E(DIHE)=2876.182 E(IMPR)=250.537 E(VDW )=1070.253 E(ELEC)=-23608.095 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=58.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.386 E(kin)=33.107 temperature=1.878 | | Etotal =43.579 grad(E)=0.368 E(BOND)=40.869 E(ANGL)=29.712 | | E(DIHE)=7.318 E(IMPR)=8.793 E(VDW )=16.607 E(ELEC)=35.453 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.241 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11841.354 E(kin)=4434.536 temperature=251.557 | | Etotal =-16275.890 grad(E)=24.931 E(BOND)=1715.869 E(ANGL)=1244.142 | | E(DIHE)=2874.419 E(IMPR)=258.713 E(VDW )=1008.386 E(ELEC)=-23451.393 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=62.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.745 E(kin)=46.747 temperature=2.652 | | Etotal =141.089 grad(E)=0.460 E(BOND)=44.459 E(ANGL)=37.342 | | E(DIHE)=8.452 E(IMPR)=14.139 E(VDW )=74.938 E(ELEC)=158.678 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=5.659 | | 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 768359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12028.182 E(kin)=4436.556 temperature=251.671 | | Etotal =-16464.738 grad(E)=24.589 E(BOND)=1719.773 E(ANGL)=1239.966 | | E(DIHE)=2862.053 E(IMPR)=247.349 E(VDW )=1029.684 E(ELEC)=-23638.039 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=68.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12029.457 E(kin)=4407.882 temperature=250.045 | | Etotal =-16437.339 grad(E)=24.655 E(BOND)=1708.757 E(ANGL)=1226.317 | | E(DIHE)=2870.360 E(IMPR)=250.402 E(VDW )=1052.293 E(ELEC)=-23623.060 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=66.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.957 E(kin)=35.339 temperature=2.005 | | Etotal =38.509 grad(E)=0.200 E(BOND)=40.059 E(ANGL)=24.558 | | E(DIHE)=6.472 E(IMPR)=9.394 E(VDW )=17.130 E(ELEC)=32.317 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=6.122 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11888.380 E(kin)=4427.872 temperature=251.179 | | Etotal =-16316.252 grad(E)=24.862 E(BOND)=1714.091 E(ANGL)=1239.686 | | E(DIHE)=2873.404 E(IMPR)=256.635 E(VDW )=1019.362 E(ELEC)=-23494.310 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=63.812 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.407 E(kin)=45.655 temperature=2.590 | | Etotal =142.083 grad(E)=0.428 E(BOND)=43.510 E(ANGL)=35.443 | | E(DIHE)=8.194 E(IMPR)=13.600 E(VDW )=68.166 E(ELEC)=157.069 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.00388 -0.02150 -0.01772 ang. mom. [amu A/ps] : -28288.30515-197046.32289 -24294.75071 kin. ener. [Kcal/mol] : 0.27967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12466.941 E(kin)=3902.337 temperature=221.367 | | Etotal =-16369.278 grad(E)=25.123 E(BOND)=1695.330 E(ANGL)=1278.978 | | E(DIHE)=2862.053 E(IMPR)=328.241 E(VDW )=1029.684 E(ELEC)=-23638.039 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=68.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12902.572 E(kin)=3977.017 temperature=225.603 | | Etotal =-16879.589 grad(E)=23.987 E(BOND)=1606.668 E(ANGL)=1142.871 | | E(DIHE)=2872.223 E(IMPR)=238.938 E(VDW )=1076.648 E(ELEC)=-23902.656 | | E(HARM)=0.000 E(CDIH)=13.550 E(NCS )=0.000 E(NOE )=72.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12742.633 E(kin)=4020.844 temperature=228.089 | | Etotal =-16763.478 grad(E)=23.964 E(BOND)=1607.882 E(ANGL)=1143.968 | | E(DIHE)=2861.696 E(IMPR)=247.209 E(VDW )=1036.502 E(ELEC)=-23741.722 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=69.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.479 E(kin)=42.779 temperature=2.427 | | Etotal =119.270 grad(E)=0.367 E(BOND)=43.938 E(ANGL)=31.833 | | E(DIHE)=6.046 E(IMPR)=15.084 E(VDW )=22.171 E(ELEC)=86.145 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12997.968 E(kin)=3924.872 temperature=222.645 | | Etotal =-16922.839 grad(E)=23.731 E(BOND)=1655.922 E(ANGL)=1101.995 | | E(DIHE)=2874.534 E(IMPR)=247.636 E(VDW )=1190.629 E(ELEC)=-24072.445 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=69.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12966.447 E(kin)=3976.751 temperature=225.588 | | Etotal =-16943.197 grad(E)=23.641 E(BOND)=1593.030 E(ANGL)=1129.943 | | E(DIHE)=2869.034 E(IMPR)=239.772 E(VDW )=1140.621 E(ELEC)=-23983.514 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=57.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.677 E(kin)=32.330 temperature=1.834 | | Etotal =40.267 grad(E)=0.366 E(BOND)=41.878 E(ANGL)=26.612 | | E(DIHE)=6.628 E(IMPR)=8.903 E(VDW )=31.675 E(ELEC)=42.801 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12854.540 E(kin)=3998.798 temperature=226.839 | | Etotal =-16853.337 grad(E)=23.802 E(BOND)=1600.456 E(ANGL)=1136.955 | | E(DIHE)=2865.365 E(IMPR)=243.491 E(VDW )=1088.562 E(ELEC)=-23862.618 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=63.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.537 E(kin)=43.860 temperature=2.488 | | Etotal =126.484 grad(E)=0.401 E(BOND)=43.558 E(ANGL)=30.166 | | E(DIHE)=7.328 E(IMPR)=12.931 E(VDW )=58.801 E(ELEC)=138.717 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=9.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13011.131 E(kin)=3955.350 temperature=224.374 | | Etotal =-16966.481 grad(E)=23.589 E(BOND)=1649.153 E(ANGL)=1108.297 | | E(DIHE)=2881.965 E(IMPR)=240.533 E(VDW )=1114.817 E(ELEC)=-24025.532 | | E(HARM)=0.000 E(CDIH)=12.067 E(NCS )=0.000 E(NOE )=52.218 | | 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)=-12995.047 E(kin)=3968.451 temperature=225.117 | | Etotal =-16963.498 grad(E)=23.635 E(BOND)=1594.407 E(ANGL)=1111.312 | | E(DIHE)=2871.373 E(IMPR)=234.462 E(VDW )=1164.463 E(ELEC)=-24010.939 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=62.197 | | 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)=9.470 E(kin)=24.379 temperature=1.383 | | Etotal =27.255 grad(E)=0.275 E(BOND)=44.572 E(ANGL)=20.428 | | E(DIHE)=5.407 E(IMPR)=8.219 E(VDW )=30.992 E(ELEC)=51.161 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12901.375 E(kin)=3988.682 temperature=226.265 | | Etotal =-16890.058 grad(E)=23.747 E(BOND)=1598.439 E(ANGL)=1128.407 | | E(DIHE)=2867.368 E(IMPR)=240.481 E(VDW )=1113.862 E(ELEC)=-23912.059 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=63.220 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.731 E(kin)=41.051 temperature=2.329 | | Etotal =116.661 grad(E)=0.372 E(BOND)=43.991 E(ANGL)=29.864 | | E(DIHE)=7.319 E(IMPR)=12.333 E(VDW )=62.494 E(ELEC)=136.343 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13105.164 E(kin)=3988.768 temperature=226.270 | | Etotal =-17093.932 grad(E)=23.365 E(BOND)=1624.080 E(ANGL)=1085.778 | | E(DIHE)=2874.893 E(IMPR)=253.561 E(VDW )=1167.256 E(ELEC)=-24179.144 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=70.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13067.379 E(kin)=3978.776 temperature=225.703 | | Etotal =-17046.155 grad(E)=23.521 E(BOND)=1589.952 E(ANGL)=1123.209 | | E(DIHE)=2875.311 E(IMPR)=235.935 E(VDW )=1124.273 E(ELEC)=-24062.883 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=59.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.242 E(kin)=25.330 temperature=1.437 | | Etotal =40.961 grad(E)=0.208 E(BOND)=42.775 E(ANGL)=17.201 | | E(DIHE)=4.035 E(IMPR)=9.265 E(VDW )=24.868 E(ELEC)=45.189 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12942.876 E(kin)=3986.206 temperature=226.124 | | Etotal =-16929.082 grad(E)=23.690 E(BOND)=1596.318 E(ANGL)=1127.108 | | E(DIHE)=2869.354 E(IMPR)=239.345 E(VDW )=1116.465 E(ELEC)=-23949.765 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.976 E(kin)=37.983 temperature=2.155 | | Etotal =123.270 grad(E)=0.353 E(BOND)=43.844 E(ANGL)=27.349 | | E(DIHE)=7.488 E(IMPR)=11.808 E(VDW )=55.714 E(ELEC)=136.813 | | E(HARM)=0.000 E(CDIH)=2.364 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.02308 0.01408 0.02726 ang. mom. [amu A/ps] : -63549.43801 118527.85019 14409.60917 kin. ener. [Kcal/mol] : 0.52092 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13504.930 E(kin)=3553.731 temperature=201.592 | | Etotal =-17058.661 grad(E)=23.512 E(BOND)=1603.434 E(ANGL)=1121.509 | | E(DIHE)=2874.893 E(IMPR)=273.747 E(VDW )=1167.256 E(ELEC)=-24179.144 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=70.962 | | 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 775733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13930.917 E(kin)=3564.443 temperature=202.199 | | Etotal =-17495.360 grad(E)=22.378 E(BOND)=1581.916 E(ANGL)=976.914 | | E(DIHE)=2882.770 E(IMPR)=225.565 E(VDW )=1175.073 E(ELEC)=-24403.869 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=59.145 | | 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)=-13777.046 E(kin)=3577.388 temperature=202.934 | | Etotal =-17354.433 grad(E)=22.884 E(BOND)=1533.102 E(ANGL)=1052.165 | | E(DIHE)=2877.747 E(IMPR)=227.673 E(VDW )=1126.628 E(ELEC)=-24237.697 | | E(HARM)=0.000 E(CDIH)=9.672 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.619 E(kin)=34.584 temperature=1.962 | | Etotal =118.590 grad(E)=0.284 E(BOND)=44.137 E(ANGL)=33.234 | | E(DIHE)=5.109 E(IMPR)=8.559 E(VDW )=23.713 E(ELEC)=79.781 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.360 | | 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 776596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14058.815 E(kin)=3532.838 temperature=200.406 | | Etotal =-17591.653 grad(E)=22.373 E(BOND)=1579.605 E(ANGL)=1007.543 | | E(DIHE)=2873.019 E(IMPR)=214.839 E(VDW )=1270.269 E(ELEC)=-24612.330 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=65.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14018.016 E(kin)=3540.678 temperature=200.851 | | Etotal =-17558.694 grad(E)=22.539 E(BOND)=1524.173 E(ANGL)=1012.769 | | E(DIHE)=2882.015 E(IMPR)=217.944 E(VDW )=1247.256 E(ELEC)=-24512.298 | | E(HARM)=0.000 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=59.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.027 E(kin)=23.690 temperature=1.344 | | Etotal =41.283 grad(E)=0.211 E(BOND)=42.136 E(ANGL)=19.451 | | E(DIHE)=5.429 E(IMPR)=6.881 E(VDW )=66.049 E(ELEC)=105.993 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13897.531 E(kin)=3559.033 temperature=201.892 | | Etotal =-17456.564 grad(E)=22.712 E(BOND)=1528.637 E(ANGL)=1032.467 | | E(DIHE)=2879.881 E(IMPR)=222.809 E(VDW )=1186.942 E(ELEC)=-24374.998 | | E(HARM)=0.000 E(CDIH)=9.650 E(NCS )=0.000 E(NOE )=58.048 | | 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)=158.848 E(kin)=34.865 temperature=1.978 | | Etotal =135.331 grad(E)=0.304 E(BOND)=43.379 E(ANGL)=33.606 | | E(DIHE)=5.687 E(IMPR)=9.163 E(VDW )=78.104 E(ELEC)=166.287 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=4.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14148.331 E(kin)=3549.422 temperature=201.347 | | Etotal =-17697.753 grad(E)=22.290 E(BOND)=1541.851 E(ANGL)=990.507 | | E(DIHE)=2872.186 E(IMPR)=216.425 E(VDW )=1208.683 E(ELEC)=-24604.633 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=63.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14092.620 E(kin)=3537.299 temperature=200.659 | | Etotal =-17629.919 grad(E)=22.440 E(BOND)=1510.293 E(ANGL)=1010.361 | | E(DIHE)=2869.310 E(IMPR)=215.584 E(VDW )=1237.263 E(ELEC)=-24540.315 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=57.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.903 E(kin)=17.354 temperature=0.984 | | Etotal =33.164 grad(E)=0.193 E(BOND)=38.268 E(ANGL)=19.288 | | E(DIHE)=5.255 E(IMPR)=7.214 E(VDW )=18.991 E(ELEC)=41.895 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=3.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13962.561 E(kin)=3551.788 temperature=201.481 | | Etotal =-17514.349 grad(E)=22.621 E(BOND)=1522.522 E(ANGL)=1025.098 | | E(DIHE)=2876.357 E(IMPR)=220.401 E(VDW )=1203.716 E(ELEC)=-24430.103 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=57.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.593 E(kin)=31.870 temperature=1.808 | | Etotal =138.761 grad(E)=0.301 E(BOND)=42.631 E(ANGL)=31.393 | | E(DIHE)=7.457 E(IMPR)=9.215 E(VDW )=68.918 E(ELEC)=158.406 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14149.168 E(kin)=3534.750 temperature=200.515 | | Etotal =-17683.918 grad(E)=22.590 E(BOND)=1548.098 E(ANGL)=1048.531 | | E(DIHE)=2867.525 E(IMPR)=225.086 E(VDW )=1269.903 E(ELEC)=-24717.966 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=64.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14141.358 E(kin)=3526.425 temperature=200.043 | | Etotal =-17667.783 grad(E)=22.339 E(BOND)=1499.778 E(ANGL)=1010.834 | | E(DIHE)=2871.910 E(IMPR)=222.545 E(VDW )=1216.072 E(ELEC)=-24559.691 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=61.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.283 E(kin)=22.877 temperature=1.298 | | Etotal =24.611 grad(E)=0.247 E(BOND)=52.721 E(ANGL)=19.463 | | E(DIHE)=4.534 E(IMPR)=8.453 E(VDW )=22.288 E(ELEC)=62.915 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14007.260 E(kin)=3545.448 temperature=201.122 | | Etotal =-17552.707 grad(E)=22.550 E(BOND)=1516.836 E(ANGL)=1021.532 | | E(DIHE)=2875.245 E(IMPR)=220.937 E(VDW )=1206.805 E(ELEC)=-24462.500 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=58.800 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.473 E(kin)=31.831 temperature=1.806 | | Etotal =137.864 grad(E)=0.313 E(BOND)=46.421 E(ANGL)=29.530 | | E(DIHE)=7.110 E(IMPR)=9.078 E(VDW )=60.952 E(ELEC)=151.518 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.01544 0.00387 0.01039 ang. mom. [amu A/ps] : 124637.98472 64118.92239 -52054.14144 kin. ener. [Kcal/mol] : 0.12769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14571.897 E(kin)=3086.292 temperature=175.075 | | Etotal =-17658.189 grad(E)=22.684 E(BOND)=1527.469 E(ANGL)=1083.377 | | E(DIHE)=2867.525 E(IMPR)=236.599 E(VDW )=1269.903 E(ELEC)=-24717.966 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=64.600 | | 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 782458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15036.756 E(kin)=3086.265 temperature=175.074 | | Etotal =-18123.021 grad(E)=21.460 E(BOND)=1466.406 E(ANGL)=936.430 | | E(DIHE)=2875.513 E(IMPR)=203.547 E(VDW )=1281.766 E(ELEC)=-24957.354 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=60.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14849.488 E(kin)=3141.274 temperature=178.194 | | Etotal =-17990.762 grad(E)=21.605 E(BOND)=1454.034 E(ANGL)=952.167 | | E(DIHE)=2874.421 E(IMPR)=208.027 E(VDW )=1246.252 E(ELEC)=-24796.935 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=61.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.868 E(kin)=30.196 temperature=1.713 | | Etotal =119.815 grad(E)=0.303 E(BOND)=40.988 E(ANGL)=30.104 | | E(DIHE)=5.691 E(IMPR)=9.463 E(VDW )=11.966 E(ELEC)=94.955 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=3.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15119.400 E(kin)=3078.375 temperature=174.626 | | Etotal =-18197.776 grad(E)=21.413 E(BOND)=1492.619 E(ANGL)=899.095 | | E(DIHE)=2877.509 E(IMPR)=196.119 E(VDW )=1375.569 E(ELEC)=-25111.834 | | E(HARM)=0.000 E(CDIH)=10.053 E(NCS )=0.000 E(NOE )=63.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15084.660 E(kin)=3095.064 temperature=175.573 | | Etotal =-18179.724 grad(E)=21.219 E(BOND)=1424.439 E(ANGL)=922.285 | | E(DIHE)=2869.230 E(IMPR)=194.455 E(VDW )=1325.301 E(ELEC)=-24981.584 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=56.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.628 E(kin)=19.949 temperature=1.132 | | Etotal =24.515 grad(E)=0.177 E(BOND)=38.744 E(ANGL)=12.479 | | E(DIHE)=4.801 E(IMPR)=9.139 E(VDW )=27.098 E(ELEC)=63.670 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=4.260 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14967.074 E(kin)=3118.169 temperature=176.884 | | Etotal =-18085.243 grad(E)=21.412 E(BOND)=1439.236 E(ANGL)=937.226 | | E(DIHE)=2871.825 E(IMPR)=201.241 E(VDW )=1285.777 E(ELEC)=-24889.259 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=58.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.309 E(kin)=34.478 temperature=1.956 | | Etotal =128.082 grad(E)=0.314 E(BOND)=42.539 E(ANGL)=27.463 | | E(DIHE)=5.870 E(IMPR)=11.515 E(VDW )=44.732 E(ELEC)=122.715 | | E(HARM)=0.000 E(CDIH)=1.697 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 | ------------------------------------------------------------------------------- NBONDS: found 784278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15142.314 E(kin)=3077.169 temperature=174.558 | | Etotal =-18219.482 grad(E)=21.178 E(BOND)=1442.633 E(ANGL)=904.784 | | E(DIHE)=2871.425 E(IMPR)=204.335 E(VDW )=1371.911 E(ELEC)=-25082.089 | | E(HARM)=0.000 E(CDIH)=11.707 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15146.950 E(kin)=3087.395 temperature=175.138 | | Etotal =-18234.345 grad(E)=21.101 E(BOND)=1420.192 E(ANGL)=910.145 | | E(DIHE)=2874.154 E(IMPR)=197.510 E(VDW )=1369.482 E(ELEC)=-25075.988 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=60.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.213 E(kin)=20.148 temperature=1.143 | | Etotal =18.765 grad(E)=0.174 E(BOND)=39.618 E(ANGL)=15.909 | | E(DIHE)=4.740 E(IMPR)=6.017 E(VDW )=14.318 E(ELEC)=34.664 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15027.033 E(kin)=3107.911 temperature=176.302 | | Etotal =-18134.944 grad(E)=21.308 E(BOND)=1432.888 E(ANGL)=928.199 | | E(DIHE)=2872.601 E(IMPR)=199.997 E(VDW )=1313.678 E(ELEC)=-24951.502 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=59.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.267 E(kin)=33.738 temperature=1.914 | | Etotal =126.469 grad(E)=0.312 E(BOND)=42.546 E(ANGL)=27.389 | | E(DIHE)=5.627 E(IMPR)=10.176 E(VDW )=54.400 E(ELEC)=134.864 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15187.642 E(kin)=3054.561 temperature=173.275 | | Etotal =-18242.202 grad(E)=21.019 E(BOND)=1434.814 E(ANGL)=933.140 | | E(DIHE)=2864.788 E(IMPR)=207.570 E(VDW )=1284.883 E(ELEC)=-25040.576 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15166.451 E(kin)=3089.753 temperature=175.272 | | Etotal =-18256.204 grad(E)=21.062 E(BOND)=1420.477 E(ANGL)=915.825 | | E(DIHE)=2869.286 E(IMPR)=194.807 E(VDW )=1320.440 E(ELEC)=-25045.082 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=58.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.301 E(kin)=19.069 temperature=1.082 | | Etotal =26.597 grad(E)=0.162 E(BOND)=37.495 E(ANGL)=16.633 | | E(DIHE)=3.565 E(IMPR)=6.791 E(VDW )=28.325 E(ELEC)=31.912 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=5.755 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15061.887 E(kin)=3103.371 temperature=176.044 | | Etotal =-18165.259 grad(E)=21.247 E(BOND)=1429.786 E(ANGL)=925.105 | | E(DIHE)=2871.773 E(IMPR)=198.700 E(VDW )=1315.369 E(ELEC)=-24974.897 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=58.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.635 E(kin)=31.724 temperature=1.800 | | Etotal =122.187 grad(E)=0.302 E(BOND)=41.689 E(ANGL)=25.700 | | E(DIHE)=5.384 E(IMPR)=9.708 E(VDW )=49.281 E(ELEC)=124.650 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=5.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.01498 0.01242 -0.02652 ang. mom. [amu A/ps] : 48137.82914 33330.34246 16732.34575 kin. ener. [Kcal/mol] : 0.38233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15578.154 E(kin)=2633.797 temperature=149.407 | | Etotal =-18211.951 grad(E)=21.153 E(BOND)=1423.833 E(ANGL)=965.642 | | E(DIHE)=2864.788 E(IMPR)=216.301 E(VDW )=1284.883 E(ELEC)=-25040.576 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16029.790 E(kin)=2670.008 temperature=151.461 | | Etotal =-18699.798 grad(E)=19.700 E(BOND)=1351.979 E(ANGL)=824.254 | | E(DIHE)=2866.621 E(IMPR)=182.530 E(VDW )=1374.906 E(ELEC)=-25366.155 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=56.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15878.447 E(kin)=2699.718 temperature=153.146 | | Etotal =-18578.165 grad(E)=19.969 E(BOND)=1342.056 E(ANGL)=849.638 | | E(DIHE)=2863.342 E(IMPR)=187.113 E(VDW )=1309.088 E(ELEC)=-25196.593 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=57.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.084 E(kin)=40.800 temperature=2.314 | | Etotal =116.458 grad(E)=0.340 E(BOND)=21.244 E(ANGL)=29.394 | | E(DIHE)=3.796 E(IMPR)=8.215 E(VDW )=33.862 E(ELEC)=105.236 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16173.567 E(kin)=2643.760 temperature=149.972 | | Etotal =-18817.327 grad(E)=19.297 E(BOND)=1338.690 E(ANGL)=775.868 | | E(DIHE)=2871.120 E(IMPR)=188.292 E(VDW )=1436.212 E(ELEC)=-25492.732 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=56.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16107.575 E(kin)=2660.843 temperature=150.941 | | Etotal =-18768.418 grad(E)=19.552 E(BOND)=1324.286 E(ANGL)=812.606 | | E(DIHE)=2865.998 E(IMPR)=176.875 E(VDW )=1393.767 E(ELEC)=-25407.162 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=57.307 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.894 E(kin)=16.802 temperature=0.953 | | Etotal =42.925 grad(E)=0.209 E(BOND)=21.672 E(ANGL)=17.257 | | E(DIHE)=6.428 E(IMPR)=6.488 E(VDW )=15.847 E(ELEC)=50.758 | | E(HARM)=0.000 E(CDIH)=1.318 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15993.011 E(kin)=2680.281 temperature=152.044 | | Etotal =-18673.292 grad(E)=19.761 E(BOND)=1333.171 E(ANGL)=831.122 | | E(DIHE)=2864.670 E(IMPR)=181.994 E(VDW )=1351.428 E(ELEC)=-25301.877 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=57.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.149 E(kin)=36.760 temperature=2.085 | | Etotal =129.428 grad(E)=0.351 E(BOND)=23.226 E(ANGL)=30.393 | | E(DIHE)=5.443 E(IMPR)=9.000 E(VDW )=49.915 E(ELEC)=133.830 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16220.021 E(kin)=2679.399 temperature=151.994 | | Etotal =-18899.420 grad(E)=19.145 E(BOND)=1313.366 E(ANGL)=787.419 | | E(DIHE)=2871.500 E(IMPR)=175.633 E(VDW )=1444.387 E(ELEC)=-25560.106 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=60.683 | | 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)=-16190.981 E(kin)=2651.018 temperature=150.384 | | Etotal =-18841.999 grad(E)=19.416 E(BOND)=1319.223 E(ANGL)=804.261 | | E(DIHE)=2862.767 E(IMPR)=175.915 E(VDW )=1465.652 E(ELEC)=-25536.571 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=56.872 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.365 E(kin)=19.258 temperature=1.092 | | Etotal =23.857 grad(E)=0.199 E(BOND)=21.907 E(ANGL)=11.546 | | E(DIHE)=5.859 E(IMPR)=7.298 E(VDW )=22.368 E(ELEC)=29.781 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16059.001 E(kin)=2670.527 temperature=151.490 | | Etotal =-18729.528 grad(E)=19.646 E(BOND)=1328.522 E(ANGL)=822.169 | | E(DIHE)=2864.036 E(IMPR)=179.968 E(VDW )=1389.502 E(ELEC)=-25380.109 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=57.341 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.138 E(kin)=34.854 temperature=1.977 | | Etotal =132.975 grad(E)=0.349 E(BOND)=23.724 E(ANGL)=28.646 | | E(DIHE)=5.657 E(IMPR)=8.942 E(VDW )=68.754 E(ELEC)=156.448 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=3.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16158.884 E(kin)=2624.310 temperature=148.869 | | Etotal =-18783.194 grad(E)=19.401 E(BOND)=1348.350 E(ANGL)=834.533 | | E(DIHE)=2865.048 E(IMPR)=181.858 E(VDW )=1453.245 E(ELEC)=-25533.455 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=58.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16186.418 E(kin)=2635.193 temperature=149.486 | | Etotal =-18821.611 grad(E)=19.440 E(BOND)=1320.875 E(ANGL)=815.004 | | E(DIHE)=2868.193 E(IMPR)=174.369 E(VDW )=1447.240 E(ELEC)=-25518.431 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=61.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.856 E(kin)=19.149 temperature=1.086 | | Etotal =23.738 grad(E)=0.162 E(BOND)=20.311 E(ANGL)=17.774 | | E(DIHE)=2.771 E(IMPR)=6.261 E(VDW )=14.224 E(ELEC)=29.854 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16090.855 E(kin)=2661.693 temperature=150.989 | | Etotal =-18752.549 grad(E)=19.594 E(BOND)=1326.610 E(ANGL)=820.377 | | E(DIHE)=2865.075 E(IMPR)=178.568 E(VDW )=1403.937 E(ELEC)=-25414.689 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=58.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.917 E(kin)=35.169 temperature=1.995 | | Etotal =122.444 grad(E)=0.325 E(BOND)=23.156 E(ANGL)=26.534 | | E(DIHE)=5.400 E(IMPR)=8.698 E(VDW )=64.969 E(ELEC)=148.887 | | E(HARM)=0.000 E(CDIH)=1.733 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.02701 0.00028 0.02757 ang. mom. [amu A/ps] : 121904.72045-151744.14136 86808.92959 kin. ener. [Kcal/mol] : 0.52645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16569.913 E(kin)=2176.112 temperature=123.444 | | Etotal =-18746.025 grad(E)=19.592 E(BOND)=1348.350 E(ANGL)=865.180 | | E(DIHE)=2865.048 E(IMPR)=188.380 E(VDW )=1453.245 E(ELEC)=-25533.455 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=58.261 | | 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 795053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17081.242 E(kin)=2240.848 temperature=127.116 | | Etotal =-19322.091 grad(E)=17.642 E(BOND)=1220.111 E(ANGL)=705.079 | | E(DIHE)=2868.646 E(IMPR)=159.555 E(VDW )=1503.210 E(ELEC)=-25844.007 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=54.465 | | 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)=-16882.933 E(kin)=2266.692 temperature=128.582 | | Etotal =-19149.625 grad(E)=18.186 E(BOND)=1239.312 E(ANGL)=744.745 | | E(DIHE)=2868.426 E(IMPR)=163.344 E(VDW )=1453.221 E(ELEC)=-25689.050 | | E(HARM)=0.000 E(CDIH)=9.363 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 50 steps ----------------------- | E(kin)+E(total)=154.085 E(kin)=37.175 temperature=2.109 | | Etotal =131.136 grad(E)=0.432 E(BOND)=27.258 E(ANGL)=37.657 | | E(DIHE)=4.713 E(IMPR)=10.716 E(VDW )=31.657 E(ELEC)=98.968 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.938 | | 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 795764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17170.832 E(kin)=2232.901 temperature=126.665 | | Etotal =-19403.732 grad(E)=17.217 E(BOND)=1233.880 E(ANGL)=703.208 | | E(DIHE)=2853.841 E(IMPR)=158.482 E(VDW )=1575.903 E(ELEC)=-25987.815 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=51.166 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17127.110 E(kin)=2213.805 temperature=125.582 | | Etotal =-19340.915 grad(E)=17.719 E(BOND)=1218.361 E(ANGL)=717.247 | | E(DIHE)=2859.868 E(IMPR)=157.777 E(VDW )=1535.539 E(ELEC)=-25892.203 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=53.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.675 E(kin)=17.686 temperature=1.003 | | Etotal =30.486 grad(E)=0.268 E(BOND)=20.072 E(ANGL)=15.372 | | E(DIHE)=6.948 E(IMPR)=7.095 E(VDW )=29.045 E(ELEC)=51.357 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=1.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17005.022 E(kin)=2240.249 temperature=127.082 | | Etotal =-19245.270 grad(E)=17.952 E(BOND)=1228.837 E(ANGL)=730.996 | | E(DIHE)=2864.147 E(IMPR)=160.560 E(VDW )=1494.380 E(ELEC)=-25790.626 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=57.299 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.490 E(kin)=39.328 temperature=2.231 | | Etotal =134.948 grad(E)=0.429 E(BOND)=26.128 E(ANGL)=31.878 | | E(DIHE)=7.318 E(IMPR)=9.505 E(VDW )=51.156 E(ELEC)=128.585 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17189.560 E(kin)=2217.001 temperature=125.763 | | Etotal =-19406.561 grad(E)=17.400 E(BOND)=1243.115 E(ANGL)=700.891 | | E(DIHE)=2851.557 E(IMPR)=158.474 E(VDW )=1551.719 E(ELEC)=-25981.364 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17176.453 E(kin)=2205.745 temperature=125.125 | | Etotal =-19382.198 grad(E)=17.636 E(BOND)=1215.470 E(ANGL)=709.186 | | E(DIHE)=2852.353 E(IMPR)=161.425 E(VDW )=1570.998 E(ELEC)=-25957.700 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=57.468 | | 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)=5.388 E(kin)=15.105 temperature=0.857 | | Etotal =16.828 grad(E)=0.226 E(BOND)=24.023 E(ANGL)=13.970 | | E(DIHE)=2.345 E(IMPR)=6.781 E(VDW )=21.453 E(ELEC)=26.613 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17062.165 E(kin)=2228.748 temperature=126.430 | | Etotal =-19290.913 grad(E)=17.847 E(BOND)=1224.381 E(ANGL)=723.726 | | E(DIHE)=2860.216 E(IMPR)=160.849 E(VDW )=1519.920 E(ELEC)=-25846.318 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=57.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.775 E(kin)=37.037 temperature=2.101 | | Etotal =128.068 grad(E)=0.403 E(BOND)=26.214 E(ANGL)=29.124 | | E(DIHE)=8.273 E(IMPR)=8.702 E(VDW )=56.591 E(ELEC)=132.143 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.215 | | 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 796812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17174.979 E(kin)=2195.616 temperature=124.550 | | Etotal =-19370.595 grad(E)=17.634 E(BOND)=1248.595 E(ANGL)=721.406 | | E(DIHE)=2854.052 E(IMPR)=163.895 E(VDW )=1458.479 E(ELEC)=-25884.684 | | E(HARM)=0.000 E(CDIH)=6.581 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)=-17184.422 E(kin)=2201.582 temperature=124.889 | | Etotal =-19386.003 grad(E)=17.619 E(BOND)=1203.819 E(ANGL)=714.847 | | E(DIHE)=2854.241 E(IMPR)=162.630 E(VDW )=1474.985 E(ELEC)=-25861.627 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=56.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.387 E(kin)=13.534 temperature=0.768 | | Etotal =14.267 grad(E)=0.133 E(BOND)=21.081 E(ANGL)=12.949 | | E(DIHE)=3.488 E(IMPR)=5.402 E(VDW )=35.453 E(ELEC)=40.863 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.600 | | 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)=-17092.729 E(kin)=2221.956 temperature=126.044 | | Etotal =-19314.686 grad(E)=17.790 E(BOND)=1219.241 E(ANGL)=721.506 | | E(DIHE)=2858.722 E(IMPR)=161.294 E(VDW )=1508.686 E(ELEC)=-25850.145 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=57.200 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.752 E(kin)=34.827 temperature=1.976 | | Etotal =118.522 grad(E)=0.368 E(BOND)=26.566 E(ANGL)=26.322 | | E(DIHE)=7.815 E(IMPR)=8.042 E(VDW )=55.630 E(ELEC)=116.438 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=3.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.01968 -0.01793 -0.00279 ang. mom. [amu A/ps] : -14283.01933 2523.43284 98458.32321 kin. ener. [Kcal/mol] : 0.25324 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17606.220 E(kin)=1741.725 temperature=98.802 | | Etotal =-19347.945 grad(E)=17.749 E(BOND)=1248.595 E(ANGL)=744.055 | | E(DIHE)=2854.052 E(IMPR)=163.895 E(VDW )=1458.479 E(ELEC)=-25884.684 | | E(HARM)=0.000 E(CDIH)=6.581 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 | ------------------------------------------------------------------------------- NBONDS: found 797947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18058.142 E(kin)=1803.652 temperature=102.315 | | Etotal =-19861.793 grad(E)=15.946 E(BOND)=1124.621 E(ANGL)=617.109 | | E(DIHE)=2850.946 E(IMPR)=137.724 E(VDW )=1549.775 E(ELEC)=-26213.852 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=62.257 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17885.508 E(kin)=1818.766 temperature=103.173 | | Etotal =-19704.274 grad(E)=16.513 E(BOND)=1130.511 E(ANGL)=649.632 | | E(DIHE)=2854.554 E(IMPR)=143.639 E(VDW )=1467.020 E(ELEC)=-26013.538 | | E(HARM)=0.000 E(CDIH)=7.421 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.085 E(kin)=30.316 temperature=1.720 | | Etotal =120.430 grad(E)=0.371 E(BOND)=27.842 E(ANGL)=26.460 | | E(DIHE)=5.351 E(IMPR)=6.299 E(VDW )=35.778 E(ELEC)=111.046 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18141.354 E(kin)=1775.021 temperature=100.691 | | Etotal =-19916.374 grad(E)=15.768 E(BOND)=1131.378 E(ANGL)=598.984 | | E(DIHE)=2854.314 E(IMPR)=136.991 E(VDW )=1671.038 E(ELEC)=-26372.235 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=55.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18105.362 E(kin)=1772.241 temperature=100.533 | | Etotal =-19877.603 grad(E)=16.032 E(BOND)=1117.438 E(ANGL)=625.964 | | E(DIHE)=2853.041 E(IMPR)=136.805 E(VDW )=1633.219 E(ELEC)=-26310.253 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=57.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.627 E(kin)=11.746 temperature=0.666 | | Etotal =24.214 grad(E)=0.170 E(BOND)=28.662 E(ANGL)=13.041 | | E(DIHE)=2.364 E(IMPR)=5.599 E(VDW )=52.153 E(ELEC)=79.650 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=4.544 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17995.435 E(kin)=1795.503 temperature=101.853 | | Etotal =-19790.938 grad(E)=16.273 E(BOND)=1123.975 E(ANGL)=637.798 | | E(DIHE)=2853.798 E(IMPR)=140.222 E(VDW )=1550.119 E(ELEC)=-26161.895 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=57.026 | | 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)=149.780 E(kin)=32.706 temperature=1.855 | | Etotal =122.701 grad(E)=0.375 E(BOND)=29.001 E(ANGL)=23.982 | | E(DIHE)=4.205 E(IMPR)=6.870 E(VDW )=94.369 E(ELEC)=177.053 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18149.610 E(kin)=1773.974 temperature=100.632 | | Etotal =-19923.584 grad(E)=15.784 E(BOND)=1132.670 E(ANGL)=602.184 | | E(DIHE)=2855.078 E(IMPR)=129.895 E(VDW )=1648.272 E(ELEC)=-26357.782 | | E(HARM)=0.000 E(CDIH)=9.813 E(NCS )=0.000 E(NOE )=56.287 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18155.335 E(kin)=1763.762 temperature=100.052 | | Etotal =-19919.096 grad(E)=15.913 E(BOND)=1114.152 E(ANGL)=614.943 | | E(DIHE)=2855.127 E(IMPR)=134.195 E(VDW )=1662.121 E(ELEC)=-26365.321 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=57.043 | | 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)=6.102 E(kin)=11.142 temperature=0.632 | | Etotal =11.820 grad(E)=0.156 E(BOND)=26.010 E(ANGL)=10.700 | | E(DIHE)=4.478 E(IMPR)=4.428 E(VDW )=12.543 E(ELEC)=28.440 | | E(HARM)=0.000 E(CDIH)=1.820 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)=-18048.735 E(kin)=1784.923 temperature=101.253 | | Etotal =-19833.658 grad(E)=16.153 E(BOND)=1120.701 E(ANGL)=630.180 | | E(DIHE)=2854.241 E(IMPR)=138.213 E(VDW )=1587.453 E(ELEC)=-26229.704 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=57.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.702 E(kin)=31.279 temperature=1.774 | | Etotal =117.190 grad(E)=0.362 E(BOND)=28.420 E(ANGL)=23.188 | | E(DIHE)=4.343 E(IMPR)=6.787 E(VDW )=93.686 E(ELEC)=174.253 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=3.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18129.962 E(kin)=1754.568 temperature=99.531 | | Etotal =-19884.530 grad(E)=16.215 E(BOND)=1137.151 E(ANGL)=656.223 | | E(DIHE)=2847.698 E(IMPR)=136.483 E(VDW )=1641.703 E(ELEC)=-26369.727 | | E(HARM)=0.000 E(CDIH)=11.449 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18142.419 E(kin)=1760.579 temperature=99.872 | | Etotal =-19902.999 grad(E)=15.949 E(BOND)=1114.039 E(ANGL)=619.209 | | E(DIHE)=2854.498 E(IMPR)=137.155 E(VDW )=1651.255 E(ELEC)=-26346.839 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=58.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.539 E(kin)=12.310 temperature=0.698 | | Etotal =17.246 grad(E)=0.195 E(BOND)=22.548 E(ANGL)=14.329 | | E(DIHE)=4.456 E(IMPR)=8.547 E(VDW )=4.157 E(ELEC)=22.097 | | E(HARM)=0.000 E(CDIH)=1.306 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18072.156 E(kin)=1778.837 temperature=100.908 | | Etotal =-19850.993 grad(E)=16.102 E(BOND)=1119.035 E(ANGL)=627.437 | | E(DIHE)=2854.305 E(IMPR)=137.948 E(VDW )=1603.404 E(ELEC)=-26258.988 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=57.290 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.021 E(kin)=29.712 temperature=1.685 | | Etotal =106.189 grad(E)=0.340 E(BOND)=27.225 E(ANGL)=21.844 | | E(DIHE)=4.373 E(IMPR)=7.282 E(VDW )=85.734 E(ELEC)=159.586 | | E(HARM)=0.000 E(CDIH)=1.718 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.01027 -0.00594 0.01219 ang. mom. [amu A/ps] : 121011.65994 -6695.74974 -48130.21802 kin. ener. [Kcal/mol] : 0.10224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18528.701 E(kin)=1355.829 temperature=76.912 | | Etotal =-19884.530 grad(E)=16.215 E(BOND)=1137.151 E(ANGL)=656.223 | | E(DIHE)=2847.698 E(IMPR)=136.483 E(VDW )=1641.703 E(ELEC)=-26369.727 | | E(HARM)=0.000 E(CDIH)=11.449 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 | ------------------------------------------------------------------------------- NBONDS: found 803151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19039.225 E(kin)=1344.698 temperature=76.280 | | Etotal =-20383.923 grad(E)=14.213 E(BOND)=1021.145 E(ANGL)=526.169 | | E(DIHE)=2840.971 E(IMPR)=110.657 E(VDW )=1671.837 E(ELEC)=-26622.373 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=58.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18858.679 E(kin)=1384.015 temperature=78.511 | | Etotal =-20242.695 grad(E)=14.449 E(BOND)=1029.165 E(ANGL)=548.882 | | E(DIHE)=2843.736 E(IMPR)=120.046 E(VDW )=1632.216 E(ELEC)=-26480.663 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=55.493 | | 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)=151.496 E(kin)=35.493 temperature=2.013 | | Etotal =122.080 grad(E)=0.461 E(BOND)=23.020 E(ANGL)=31.531 | | E(DIHE)=3.639 E(IMPR)=5.944 E(VDW )=22.620 E(ELEC)=80.171 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=2.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19106.440 E(kin)=1323.354 temperature=75.070 | | Etotal =-20429.795 grad(E)=13.727 E(BOND)=1019.179 E(ANGL)=511.229 | | E(DIHE)=2849.636 E(IMPR)=118.379 E(VDW )=1716.925 E(ELEC)=-26704.149 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=52.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19084.779 E(kin)=1329.237 temperature=75.403 | | Etotal =-20414.016 grad(E)=13.882 E(BOND)=1010.414 E(ANGL)=519.297 | | E(DIHE)=2845.208 E(IMPR)=110.095 E(VDW )=1715.096 E(ELEC)=-26678.816 | | E(HARM)=0.000 E(CDIH)=7.772 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.403 E(kin)=14.910 temperature=0.846 | | Etotal =17.771 grad(E)=0.217 E(BOND)=14.919 E(ANGL)=9.859 | | E(DIHE)=5.701 E(IMPR)=4.238 E(VDW )=26.976 E(ELEC)=42.677 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18971.729 E(kin)=1356.626 temperature=76.957 | | Etotal =-20328.355 grad(E)=14.166 E(BOND)=1019.790 E(ANGL)=534.089 | | E(DIHE)=2844.472 E(IMPR)=115.071 E(VDW )=1673.656 E(ELEC)=-26579.739 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=56.205 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.123 E(kin)=38.616 temperature=2.191 | | Etotal =122.260 grad(E)=0.458 E(BOND)=21.544 E(ANGL)=27.650 | | E(DIHE)=4.839 E(IMPR)=7.170 E(VDW )=48.342 E(ELEC)=118.070 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19127.436 E(kin)=1346.898 temperature=76.405 | | Etotal =-20474.334 grad(E)=13.557 E(BOND)=1006.633 E(ANGL)=505.184 | | E(DIHE)=2852.637 E(IMPR)=109.139 E(VDW )=1668.459 E(ELEC)=-26678.808 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=54.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19113.243 E(kin)=1325.280 temperature=75.179 | | Etotal =-20438.523 grad(E)=13.809 E(BOND)=1004.218 E(ANGL)=520.976 | | E(DIHE)=2845.762 E(IMPR)=111.902 E(VDW )=1696.328 E(ELEC)=-26681.092 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=55.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.388 E(kin)=9.568 temperature=0.543 | | Etotal =12.388 grad(E)=0.142 E(BOND)=13.590 E(ANGL)=8.714 | | E(DIHE)=3.298 E(IMPR)=4.948 E(VDW )=13.726 E(ELEC)=20.632 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19018.900 E(kin)=1346.177 temperature=76.364 | | Etotal =-20365.078 grad(E)=14.047 E(BOND)=1014.599 E(ANGL)=529.718 | | E(DIHE)=2844.902 E(IMPR)=114.014 E(VDW )=1681.213 E(ELEC)=-26613.524 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=56.001 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.922 E(kin)=35.256 temperature=2.000 | | Etotal =112.753 grad(E)=0.418 E(BOND)=20.613 E(ANGL)=23.942 | | E(DIHE)=4.428 E(IMPR)=6.683 E(VDW )=41.653 E(ELEC)=108.251 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19106.480 E(kin)=1310.065 temperature=74.316 | | Etotal =-20416.545 grad(E)=13.841 E(BOND)=1032.792 E(ANGL)=516.726 | | E(DIHE)=2843.589 E(IMPR)=117.482 E(VDW )=1691.271 E(ELEC)=-26682.655 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=58.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19121.188 E(kin)=1318.920 temperature=74.818 | | Etotal =-20440.108 grad(E)=13.786 E(BOND)=1004.574 E(ANGL)=511.120 | | E(DIHE)=2847.301 E(IMPR)=112.743 E(VDW )=1675.751 E(ELEC)=-26653.485 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=54.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.169 E(kin)=6.203 temperature=0.352 | | Etotal =11.016 grad(E)=0.086 E(BOND)=15.428 E(ANGL)=7.476 | | E(DIHE)=2.838 E(IMPR)=3.016 E(VDW )=11.633 E(ELEC)=16.945 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19044.472 E(kin)=1339.363 temperature=75.978 | | Etotal =-20383.835 grad(E)=13.981 E(BOND)=1012.093 E(ANGL)=525.069 | | E(DIHE)=2845.502 E(IMPR)=113.697 E(VDW )=1679.848 E(ELEC)=-26623.514 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=55.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.339 E(kin)=32.881 temperature=1.865 | | Etotal =103.057 grad(E)=0.382 E(BOND)=19.925 E(ANGL)=22.555 | | E(DIHE)=4.219 E(IMPR)=6.006 E(VDW )=36.615 E(ELEC)=95.708 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : -0.00339 -0.00125 0.00996 ang. mom. [amu A/ps] : -27703.53699 -22319.88009 45985.32426 kin. ener. [Kcal/mol] : 0.03963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19538.046 E(kin)=878.499 temperature=49.834 | | Etotal =-20416.545 grad(E)=13.841 E(BOND)=1032.792 E(ANGL)=516.726 | | E(DIHE)=2843.589 E(IMPR)=117.482 E(VDW )=1691.271 E(ELEC)=-26682.655 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=58.627 | | 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 804394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20016.659 E(kin)=902.327 temperature=51.186 | | Etotal =-20918.986 grad(E)=11.329 E(BOND)=918.705 E(ANGL)=441.084 | | E(DIHE)=2840.432 E(IMPR)=87.350 E(VDW )=1699.157 E(ELEC)=-26965.640 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=52.894 | | 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)=-19843.205 E(kin)=940.002 temperature=53.323 | | Etotal =-20783.207 grad(E)=11.774 E(BOND)=921.324 E(ANGL)=436.642 | | E(DIHE)=2841.117 E(IMPR)=96.685 E(VDW )=1674.092 E(ELEC)=-26813.634 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=54.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.130 E(kin)=33.610 temperature=1.907 | | Etotal =119.880 grad(E)=0.554 E(BOND)=21.219 E(ANGL)=20.779 | | E(DIHE)=3.821 E(IMPR)=5.061 E(VDW )=10.332 E(ELEC)=85.167 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=3.247 | | 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 804681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20085.970 E(kin)=880.260 temperature=49.934 | | Etotal =-20966.230 grad(E)=10.873 E(BOND)=922.971 E(ANGL)=415.607 | | E(DIHE)=2842.001 E(IMPR)=94.047 E(VDW )=1829.708 E(ELEC)=-27126.842 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=50.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20058.951 E(kin)=888.913 temperature=50.425 | | Etotal =-20947.863 grad(E)=11.141 E(BOND)=899.640 E(ANGL)=419.894 | | E(DIHE)=2841.819 E(IMPR)=91.535 E(VDW )=1774.435 E(ELEC)=-27036.113 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=54.061 | | 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)=17.029 E(kin)=12.522 temperature=0.710 | | Etotal =18.697 grad(E)=0.270 E(BOND)=15.414 E(ANGL)=9.596 | | E(DIHE)=2.917 E(IMPR)=4.362 E(VDW )=36.590 E(ELEC)=53.553 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.141 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19951.078 E(kin)=914.457 temperature=51.874 | | Etotal =-20865.535 grad(E)=11.458 E(BOND)=910.482 E(ANGL)=428.268 | | E(DIHE)=2841.468 E(IMPR)=94.110 E(VDW )=1724.264 E(ELEC)=-26924.873 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=54.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.862 E(kin)=35.997 temperature=2.042 | | Etotal =118.905 grad(E)=0.538 E(BOND)=21.481 E(ANGL)=18.222 | | E(DIHE)=3.417 E(IMPR)=5.381 E(VDW )=56.921 E(ELEC)=132.041 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=3.196 | | 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 805171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20090.715 E(kin)=891.212 temperature=50.556 | | Etotal =-20981.926 grad(E)=10.934 E(BOND)=899.178 E(ANGL)=414.839 | | E(DIHE)=2830.790 E(IMPR)=88.968 E(VDW )=1750.751 E(ELEC)=-27029.452 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=56.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20085.772 E(kin)=882.490 temperature=50.061 | | Etotal =-20968.262 grad(E)=11.063 E(BOND)=899.674 E(ANGL)=417.319 | | E(DIHE)=2838.358 E(IMPR)=90.741 E(VDW )=1787.066 E(ELEC)=-27063.001 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=54.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.438 E(kin)=6.701 temperature=0.380 | | Etotal =7.287 grad(E)=0.119 E(BOND)=10.992 E(ANGL)=7.517 | | E(DIHE)=4.509 E(IMPR)=2.654 E(VDW )=35.293 E(ELEC)=34.833 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19995.976 E(kin)=903.802 temperature=51.270 | | Etotal =-20899.777 grad(E)=11.326 E(BOND)=906.880 E(ANGL)=424.618 | | E(DIHE)=2840.431 E(IMPR)=92.987 E(VDW )=1745.198 E(ELEC)=-26970.916 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=54.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.863 E(kin)=33.255 temperature=1.886 | | Etotal =108.574 grad(E)=0.482 E(BOND)=19.336 E(ANGL)=16.335 | | E(DIHE)=4.088 E(IMPR)=4.917 E(VDW )=58.751 E(ELEC)=127.544 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20084.116 E(kin)=869.635 temperature=49.332 | | Etotal =-20953.751 grad(E)=11.112 E(BOND)=911.471 E(ANGL)=421.258 | | E(DIHE)=2840.939 E(IMPR)=96.449 E(VDW )=1771.163 E(ELEC)=-27053.552 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=51.527 | | 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)=-20084.473 E(kin)=880.145 temperature=49.928 | | Etotal =-20964.618 grad(E)=11.075 E(BOND)=900.040 E(ANGL)=421.305 | | E(DIHE)=2834.399 E(IMPR)=94.111 E(VDW )=1743.722 E(ELEC)=-27019.092 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=53.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.606 E(kin)=5.729 temperature=0.325 | | Etotal =5.792 grad(E)=0.063 E(BOND)=12.919 E(ANGL)=5.507 | | E(DIHE)=3.842 E(IMPR)=3.276 E(VDW )=10.872 E(ELEC)=19.972 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20018.100 E(kin)=897.887 temperature=50.934 | | Etotal =-20915.987 grad(E)=11.263 E(BOND)=905.170 E(ANGL)=423.790 | | E(DIHE)=2838.923 E(IMPR)=93.268 E(VDW )=1744.829 E(ELEC)=-26982.960 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=54.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.404 E(kin)=30.701 temperature=1.742 | | Etotal =98.173 grad(E)=0.433 E(BOND)=18.191 E(ANGL)=14.483 | | E(DIHE)=4.801 E(IMPR)=4.588 E(VDW )=51.173 E(ELEC)=112.852 | | E(HARM)=0.000 E(CDIH)=0.981 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.02751 0.01400 0.00032 ang. mom. [amu A/ps] : -40059.35712 -64979.27793 49520.52064 kin. ener. [Kcal/mol] : 0.33676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20512.003 E(kin)=441.748 temperature=25.059 | | Etotal =-20953.751 grad(E)=11.112 E(BOND)=911.471 E(ANGL)=421.258 | | E(DIHE)=2840.939 E(IMPR)=96.449 E(VDW )=1771.163 E(ELEC)=-27053.552 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=51.527 | | 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 806810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20978.615 E(kin)=459.550 temperature=26.069 | | Etotal =-21438.166 grad(E)=7.808 E(BOND)=805.834 E(ANGL)=323.626 | | E(DIHE)=2831.446 E(IMPR)=71.537 E(VDW )=1816.773 E(ELEC)=-27346.722 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=53.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20809.368 E(kin)=497.611 temperature=28.228 | | Etotal =-21306.979 grad(E)=8.515 E(BOND)=813.223 E(ANGL)=345.485 | | E(DIHE)=2834.520 E(IMPR)=78.671 E(VDW )=1766.480 E(ELEC)=-27203.429 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=51.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.801 E(kin)=31.902 temperature=1.810 | | Etotal =115.727 grad(E)=0.670 E(BOND)=22.643 E(ANGL)=19.773 | | E(DIHE)=3.155 E(IMPR)=5.263 E(VDW )=24.467 E(ELEC)=92.643 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=0.942 | | 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 807089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21038.903 E(kin)=442.484 temperature=25.101 | | Etotal =-21481.387 grad(E)=7.475 E(BOND)=812.790 E(ANGL)=314.911 | | E(DIHE)=2841.097 E(IMPR)=73.009 E(VDW )=1886.381 E(ELEC)=-27464.501 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=50.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21014.738 E(kin)=447.542 temperature=25.388 | | Etotal =-21462.279 grad(E)=7.687 E(BOND)=796.424 E(ANGL)=323.247 | | E(DIHE)=2837.318 E(IMPR)=71.576 E(VDW )=1868.123 E(ELEC)=-27417.044 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=52.172 | | 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)=15.841 E(kin)=8.616 temperature=0.489 | | Etotal =15.841 grad(E)=0.216 E(BOND)=13.861 E(ANGL)=6.355 | | E(DIHE)=2.977 E(IMPR)=2.363 E(VDW )=22.178 E(ELEC)=35.260 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20912.053 E(kin)=472.576 temperature=26.808 | | Etotal =-21384.629 grad(E)=8.101 E(BOND)=804.823 E(ANGL)=334.366 | | E(DIHE)=2835.919 E(IMPR)=75.124 E(VDW )=1817.301 E(ELEC)=-27310.237 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=52.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.957 E(kin)=34.245 temperature=1.943 | | Etotal =113.364 grad(E)=0.648 E(BOND)=20.566 E(ANGL)=18.421 | | E(DIHE)=3.371 E(IMPR)=5.406 E(VDW )=55.929 E(ELEC)=127.753 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.128 | | 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 808005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21026.943 E(kin)=444.427 temperature=25.211 | | Etotal =-21471.370 grad(E)=7.595 E(BOND)=801.020 E(ANGL)=323.916 | | E(DIHE)=2838.314 E(IMPR)=69.146 E(VDW )=1808.916 E(ELEC)=-27372.847 | | E(HARM)=0.000 E(CDIH)=6.721 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21037.293 E(kin)=439.397 temperature=24.926 | | Etotal =-21476.691 grad(E)=7.595 E(BOND)=790.377 E(ANGL)=319.055 | | E(DIHE)=2840.951 E(IMPR)=70.731 E(VDW )=1844.440 E(ELEC)=-27400.403 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=52.421 | | 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)=5.716 E(kin)=6.206 temperature=0.352 | | Etotal =8.828 grad(E)=0.122 E(BOND)=12.840 E(ANGL)=4.372 | | E(DIHE)=1.863 E(IMPR)=1.803 E(VDW )=23.333 E(ELEC)=35.108 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=1.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20953.800 E(kin)=461.517 temperature=26.180 | | Etotal =-21415.316 grad(E)=7.932 E(BOND)=800.008 E(ANGL)=329.262 | | E(DIHE)=2837.596 E(IMPR)=73.659 E(VDW )=1826.347 E(ELEC)=-27340.292 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=52.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.576 E(kin)=32.238 temperature=1.829 | | Etotal =102.357 grad(E)=0.584 E(BOND)=19.578 E(ANGL)=16.872 | | E(DIHE)=3.790 E(IMPR)=4.985 E(VDW )=49.300 E(ELEC)=114.447 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21003.165 E(kin)=428.849 temperature=24.327 | | Etotal =-21432.014 grad(E)=7.929 E(BOND)=822.984 E(ANGL)=335.552 | | E(DIHE)=2839.057 E(IMPR)=73.739 E(VDW )=1818.641 E(ELEC)=-27380.434 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=53.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21019.357 E(kin)=437.591 temperature=24.823 | | Etotal =-21456.948 grad(E)=7.674 E(BOND)=791.047 E(ANGL)=319.349 | | E(DIHE)=2837.532 E(IMPR)=72.701 E(VDW )=1798.431 E(ELEC)=-27334.437 | | E(HARM)=0.000 E(CDIH)=5.231 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.285 E(kin)=4.747 temperature=0.269 | | Etotal =9.989 grad(E)=0.089 E(BOND)=13.521 E(ANGL)=5.797 | | E(DIHE)=1.278 E(IMPR)=1.464 E(VDW )=7.860 E(ELEC)=15.630 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=0.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20970.189 E(kin)=455.535 temperature=25.841 | | Etotal =-21425.724 grad(E)=7.868 E(BOND)=797.768 E(ANGL)=326.784 | | E(DIHE)=2837.580 E(IMPR)=73.420 E(VDW )=1819.368 E(ELEC)=-27338.828 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=52.416 | | 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)=117.487 E(kin)=29.874 temperature=1.695 | | Etotal =90.596 grad(E)=0.520 E(BOND)=18.661 E(ANGL)=15.503 | | E(DIHE)=3.344 E(IMPR)=4.399 E(VDW )=44.547 E(ELEC)=99.454 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.259 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90262 -37.27169 6.75179 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21432.014 grad(E)=7.929 E(BOND)=822.984 E(ANGL)=335.552 | | E(DIHE)=2839.057 E(IMPR)=73.739 E(VDW )=1818.641 E(ELEC)=-27380.434 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=53.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21439.828 grad(E)=7.699 E(BOND)=818.965 E(ANGL)=331.961 | | E(DIHE)=2839.031 E(IMPR)=73.153 E(VDW )=1818.512 E(ELEC)=-27379.878 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=53.005 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21499.771 grad(E)=5.746 E(BOND)=786.871 E(ANGL)=304.744 | | E(DIHE)=2838.831 E(IMPR)=68.934 E(VDW )=1817.433 E(ELEC)=-27374.878 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=52.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21568.247 grad(E)=4.074 E(BOND)=736.786 E(ANGL)=277.259 | | E(DIHE)=2838.633 E(IMPR)=67.061 E(VDW )=1815.221 E(ELEC)=-27361.359 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=52.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.981 grad(E)=5.497 E(BOND)=709.187 E(ANGL)=268.862 | | E(DIHE)=2838.464 E(IMPR)=73.518 E(VDW )=1813.098 E(ELEC)=-27358.681 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=52.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.901 grad(E)=4.647 E(BOND)=712.039 E(ANGL)=269.774 | | E(DIHE)=2838.476 E(IMPR)=68.853 E(VDW )=1813.386 E(ELEC)=-27359.076 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=52.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.987 grad(E)=2.539 E(BOND)=698.443 E(ANGL)=263.083 | | E(DIHE)=2838.332 E(IMPR)=60.581 E(VDW )=1811.021 E(ELEC)=-27359.463 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=51.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.057 grad(E)=2.653 E(BOND)=698.350 E(ANGL)=262.996 | | E(DIHE)=2838.329 E(IMPR)=60.843 E(VDW )=1810.919 E(ELEC)=-27359.482 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.169 grad(E)=2.132 E(BOND)=694.186 E(ANGL)=260.133 | | E(DIHE)=2837.974 E(IMPR)=58.300 E(VDW )=1809.506 E(ELEC)=-27361.007 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=51.659 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.051 grad(E)=2.704 E(BOND)=693.403 E(ANGL)=259.574 | | E(DIHE)=2837.885 E(IMPR)=59.883 E(VDW )=1809.057 E(ELEC)=-27361.519 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=51.585 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.308 grad(E)=3.085 E(BOND)=688.099 E(ANGL)=255.530 | | E(DIHE)=2837.769 E(IMPR)=60.842 E(VDW )=1806.553 E(ELEC)=-27363.588 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=51.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.344 grad(E)=2.928 E(BOND)=688.225 E(ANGL)=255.649 | | E(DIHE)=2837.773 E(IMPR)=60.328 E(VDW )=1806.670 E(ELEC)=-27363.485 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=51.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.678 grad(E)=1.759 E(BOND)=684.341 E(ANGL)=251.706 | | E(DIHE)=2838.079 E(IMPR)=55.667 E(VDW )=1803.755 E(ELEC)=-27365.616 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=51.284 | | 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= 0.0001 ----------------------- | Etotal =-21677.442 grad(E)=2.179 E(BOND)=684.296 E(ANGL)=251.062 | | E(DIHE)=2838.262 E(IMPR)=56.496 E(VDW )=1802.612 E(ELEC)=-27366.538 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=51.258 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21692.034 grad(E)=1.639 E(BOND)=682.613 E(ANGL)=247.113 | | E(DIHE)=2838.016 E(IMPR)=55.796 E(VDW )=1799.738 E(ELEC)=-27371.574 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=51.285 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.489 grad(E)=2.281 E(BOND)=683.996 E(ANGL)=246.066 | | E(DIHE)=2837.904 E(IMPR)=57.753 E(VDW )=1798.164 E(ELEC)=-27374.637 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=51.323 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21711.920 grad(E)=2.801 E(BOND)=688.004 E(ANGL)=243.112 | | E(DIHE)=2838.204 E(IMPR)=58.692 E(VDW )=1794.040 E(ELEC)=-27390.195 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=51.399 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.929 grad(E)=2.865 E(BOND)=688.189 E(ANGL)=243.123 | | E(DIHE)=2838.213 E(IMPR)=58.915 E(VDW )=1793.959 E(ELEC)=-27390.552 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=51.402 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.409 grad(E)=4.411 E(BOND)=694.424 E(ANGL)=243.703 | | E(DIHE)=2838.049 E(IMPR)=65.517 E(VDW )=1790.898 E(ELEC)=-27408.364 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=51.526 | | 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= -0.0001 ----------------------- | Etotal =-21723.031 grad(E)=2.609 E(BOND)=691.185 E(ANGL)=242.804 | | E(DIHE)=2838.092 E(IMPR)=58.646 E(VDW )=1791.851 E(ELEC)=-27401.898 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=51.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.759 grad(E)=1.598 E(BOND)=693.070 E(ANGL)=241.817 | | E(DIHE)=2837.732 E(IMPR)=56.241 E(VDW )=1790.262 E(ELEC)=-27411.175 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=51.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21737.942 grad(E)=2.021 E(BOND)=696.143 E(ANGL)=242.047 | | E(DIHE)=2837.547 E(IMPR)=57.412 E(VDW )=1789.495 E(ELEC)=-27416.911 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=51.557 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.716 grad(E)=1.886 E(BOND)=697.853 E(ANGL)=240.354 | | E(DIHE)=2837.339 E(IMPR)=56.531 E(VDW )=1788.070 E(ELEC)=-27423.150 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=51.586 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.719 grad(E)=1.851 E(BOND)=697.776 E(ANGL)=240.359 | | E(DIHE)=2837.342 E(IMPR)=56.459 E(VDW )=1788.092 E(ELEC)=-27423.034 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=51.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.509 grad(E)=2.265 E(BOND)=697.835 E(ANGL)=239.075 | | E(DIHE)=2836.909 E(IMPR)=57.185 E(VDW )=1787.063 E(ELEC)=-27426.842 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=51.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21752.786 grad(E)=1.837 E(BOND)=697.582 E(ANGL)=239.159 | | E(DIHE)=2836.979 E(IMPR)=56.183 E(VDW )=1787.218 E(ELEC)=-27426.173 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=51.582 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.992 grad(E)=1.455 E(BOND)=695.797 E(ANGL)=238.293 | | E(DIHE)=2836.600 E(IMPR)=55.258 E(VDW )=1786.507 E(ELEC)=-27429.700 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=51.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.314 grad(E)=2.044 E(BOND)=695.632 E(ANGL)=238.407 | | E(DIHE)=2836.400 E(IMPR)=56.558 E(VDW )=1786.209 E(ELEC)=-27431.789 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=51.573 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.509 grad(E)=2.338 E(BOND)=693.128 E(ANGL)=238.970 | | E(DIHE)=2836.086 E(IMPR)=57.687 E(VDW )=1785.794 E(ELEC)=-27438.463 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=51.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.673 grad(E)=2.036 E(BOND)=693.219 E(ANGL)=238.749 | | E(DIHE)=2836.119 E(IMPR)=56.797 E(VDW )=1785.808 E(ELEC)=-27437.645 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=51.614 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.225 grad(E)=1.390 E(BOND)=690.879 E(ANGL)=239.056 | | E(DIHE)=2835.926 E(IMPR)=56.107 E(VDW )=1785.772 E(ELEC)=-27443.228 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=51.690 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.234 grad(E)=1.434 E(BOND)=690.883 E(ANGL)=239.108 | | E(DIHE)=2835.921 E(IMPR)=56.222 E(VDW )=1785.780 E(ELEC)=-27443.413 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=51.694 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.595 grad(E)=1.220 E(BOND)=688.637 E(ANGL)=237.850 | | E(DIHE)=2835.823 E(IMPR)=55.553 E(VDW )=1785.812 E(ELEC)=-27444.477 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=51.676 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21784.991 grad(E)=1.573 E(BOND)=688.320 E(ANGL)=237.686 | | E(DIHE)=2835.798 E(IMPR)=55.997 E(VDW )=1785.860 E(ELEC)=-27444.854 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=51.674 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.961 grad(E)=2.842 E(BOND)=686.245 E(ANGL)=236.933 | | E(DIHE)=2835.546 E(IMPR)=58.594 E(VDW )=1786.135 E(ELEC)=-27446.610 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=51.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.464 grad(E)=1.596 E(BOND)=686.803 E(ANGL)=237.040 | | E(DIHE)=2835.639 E(IMPR)=55.791 E(VDW )=1785.990 E(ELEC)=-27445.916 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=51.632 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.942 grad(E)=1.112 E(BOND)=685.807 E(ANGL)=236.643 | | E(DIHE)=2835.439 E(IMPR)=54.618 E(VDW )=1786.250 E(ELEC)=-27448.872 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=51.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.680 grad(E)=1.468 E(BOND)=686.125 E(ANGL)=237.207 | | E(DIHE)=2835.202 E(IMPR)=54.676 E(VDW )=1786.799 E(ELEC)=-27452.881 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=51.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21801.957 grad(E)=2.207 E(BOND)=688.565 E(ANGL)=237.828 | | E(DIHE)=2835.343 E(IMPR)=56.349 E(VDW )=1787.620 E(ELEC)=-27463.788 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=51.513 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21802.284 grad(E)=1.755 E(BOND)=687.802 E(ANGL)=237.511 | | E(DIHE)=2835.304 E(IMPR)=55.221 E(VDW )=1787.419 E(ELEC)=-27461.671 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=51.510 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21807.024 grad(E)=1.754 E(BOND)=690.360 E(ANGL)=237.856 | | E(DIHE)=2835.151 E(IMPR)=55.573 E(VDW )=1788.281 E(ELEC)=-27470.347 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=51.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21807.139 grad(E)=1.501 E(BOND)=689.864 E(ANGL)=237.711 | | E(DIHE)=2835.168 E(IMPR)=55.061 E(VDW )=1788.145 E(ELEC)=-27469.191 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=51.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21811.952 grad(E)=1.010 E(BOND)=690.228 E(ANGL)=236.940 | | E(DIHE)=2834.929 E(IMPR)=54.593 E(VDW )=1788.688 E(ELEC)=-27473.373 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=51.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21812.656 grad(E)=1.330 E(BOND)=690.938 E(ANGL)=236.818 | | E(DIHE)=2834.820 E(IMPR)=55.376 E(VDW )=1789.055 E(ELEC)=-27475.688 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=51.449 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21817.544 grad(E)=1.304 E(BOND)=690.627 E(ANGL)=235.913 | | E(DIHE)=2834.783 E(IMPR)=54.697 E(VDW )=1789.668 E(ELEC)=-27479.188 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=51.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21817.625 grad(E)=1.481 E(BOND)=690.768 E(ANGL)=235.897 | | E(DIHE)=2834.782 E(IMPR)=54.896 E(VDW )=1789.777 E(ELEC)=-27479.694 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=51.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21818.580 grad(E)=2.599 E(BOND)=692.171 E(ANGL)=235.975 | | E(DIHE)=2834.677 E(IMPR)=57.152 E(VDW )=1790.690 E(ELEC)=-27485.140 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21820.373 grad(E)=1.277 E(BOND)=691.245 E(ANGL)=235.752 | | E(DIHE)=2834.715 E(IMPR)=54.475 E(VDW )=1790.240 E(ELEC)=-27482.714 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=51.268 | | 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= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-21823.485 grad(E)=0.856 E(BOND)=691.629 E(ANGL)=235.595 | | E(DIHE)=2834.592 E(IMPR)=54.036 E(VDW )=1790.619 E(ELEC)=-27485.862 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=51.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.647 grad(E)=1.121 E(BOND)=692.781 E(ANGL)=235.888 | | E(DIHE)=2834.478 E(IMPR)=54.459 E(VDW )=1791.101 E(ELEC)=-27489.283 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=51.191 | | 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= 0.0003 ----------------------- | Etotal =-21828.757 grad(E)=1.066 E(BOND)=692.410 E(ANGL)=235.287 | | E(DIHE)=2834.687 E(IMPR)=54.073 E(VDW )=1791.792 E(ELEC)=-27492.946 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=51.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.031 grad(E)=1.371 E(BOND)=692.574 E(ANGL)=235.286 | | E(DIHE)=2834.766 E(IMPR)=54.491 E(VDW )=1792.058 E(ELEC)=-27494.162 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=51.071 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.555 grad(E)=1.926 E(BOND)=690.905 E(ANGL)=234.357 | | E(DIHE)=2834.893 E(IMPR)=55.390 E(VDW )=1793.150 E(ELEC)=-27496.241 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=51.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21832.109 grad(E)=1.289 E(BOND)=691.177 E(ANGL)=234.469 | | E(DIHE)=2834.849 E(IMPR)=54.255 E(VDW )=1792.793 E(ELEC)=-27495.625 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=51.023 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.316 grad(E)=0.857 E(BOND)=689.425 E(ANGL)=233.565 | | E(DIHE)=2834.679 E(IMPR)=53.903 E(VDW )=1793.557 E(ELEC)=-27496.410 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=51.044 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21835.426 grad(E)=1.007 E(BOND)=689.189 E(ANGL)=233.461 | | E(DIHE)=2834.647 E(IMPR)=54.150 E(VDW )=1793.744 E(ELEC)=-27496.583 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=51.050 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.058 grad(E)=0.788 E(BOND)=688.376 E(ANGL)=233.067 | | E(DIHE)=2834.661 E(IMPR)=53.870 E(VDW )=1794.538 E(ELEC)=-27498.573 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=51.126 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21838.317 grad(E)=1.039 E(BOND)=688.291 E(ANGL)=233.064 | | E(DIHE)=2834.673 E(IMPR)=54.149 E(VDW )=1794.900 E(ELEC)=-27499.419 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=51.161 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21839.377 grad(E)=1.909 E(BOND)=688.609 E(ANGL)=233.472 | | E(DIHE)=2834.793 E(IMPR)=55.274 E(VDW )=1796.506 E(ELEC)=-27504.130 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=51.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21840.087 grad(E)=1.098 E(BOND)=688.324 E(ANGL)=233.206 | | E(DIHE)=2834.743 E(IMPR)=54.016 E(VDW )=1795.865 E(ELEC)=-27502.305 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=51.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.472 grad(E)=0.817 E(BOND)=688.488 E(ANGL)=233.310 | | E(DIHE)=2834.680 E(IMPR)=53.625 E(VDW )=1796.922 E(ELEC)=-27505.585 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=51.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21842.799 grad(E)=1.107 E(BOND)=688.829 E(ANGL)=233.527 | | E(DIHE)=2834.654 E(IMPR)=53.899 E(VDW )=1797.511 E(ELEC)=-27507.328 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=51.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.995 grad(E)=1.303 E(BOND)=689.131 E(ANGL)=233.223 | | E(DIHE)=2834.387 E(IMPR)=54.278 E(VDW )=1799.218 E(ELEC)=-27511.379 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=51.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21845.077 grad(E)=1.080 E(BOND)=689.010 E(ANGL)=233.220 | | E(DIHE)=2834.427 E(IMPR)=53.924 E(VDW )=1798.935 E(ELEC)=-27510.733 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=51.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.719 grad(E)=0.712 E(BOND)=688.975 E(ANGL)=232.454 | | E(DIHE)=2834.376 E(IMPR)=53.398 E(VDW )=1800.239 E(ELEC)=-27513.399 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=51.410 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21847.850 grad(E)=0.859 E(BOND)=689.144 E(ANGL)=232.366 | | E(DIHE)=2834.366 E(IMPR)=53.516 E(VDW )=1800.622 E(ELEC)=-27514.140 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=51.439 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21850.132 grad(E)=0.714 E(BOND)=689.585 E(ANGL)=231.945 | | E(DIHE)=2834.377 E(IMPR)=53.230 E(VDW )=1801.940 E(ELEC)=-27517.626 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=51.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21850.359 grad(E)=0.952 E(BOND)=690.018 E(ANGL)=231.910 | | E(DIHE)=2834.390 E(IMPR)=53.424 E(VDW )=1802.530 E(ELEC)=-27519.121 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=51.582 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21851.575 grad(E)=1.673 E(BOND)=691.890 E(ANGL)=232.147 | | E(DIHE)=2834.488 E(IMPR)=54.324 E(VDW )=1804.677 E(ELEC)=-27525.742 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=51.680 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21852.014 grad(E)=1.055 E(BOND)=691.120 E(ANGL)=231.976 | | E(DIHE)=2834.450 E(IMPR)=53.417 E(VDW )=1803.928 E(ELEC)=-27523.493 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=51.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.078 grad(E)=0.725 E(BOND)=692.117 E(ANGL)=232.047 | | E(DIHE)=2834.478 E(IMPR)=53.073 E(VDW )=1805.380 E(ELEC)=-27527.814 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=51.682 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.212 grad(E)=0.898 E(BOND)=692.580 E(ANGL)=232.158 | | E(DIHE)=2834.492 E(IMPR)=53.248 E(VDW )=1805.872 E(ELEC)=-27529.228 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=51.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.155 grad(E)=0.790 E(BOND)=692.540 E(ANGL)=231.560 | | E(DIHE)=2834.386 E(IMPR)=53.218 E(VDW )=1807.304 E(ELEC)=-27531.909 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=51.724 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21856.258 grad(E)=0.985 E(BOND)=692.635 E(ANGL)=231.458 | | E(DIHE)=2834.360 E(IMPR)=53.466 E(VDW )=1807.731 E(ELEC)=-27532.681 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=51.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.498 grad(E)=1.373 E(BOND)=691.558 E(ANGL)=230.861 | | E(DIHE)=2834.272 E(IMPR)=54.155 E(VDW )=1809.679 E(ELEC)=-27534.900 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=51.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21857.726 grad(E)=0.945 E(BOND)=691.776 E(ANGL)=230.963 | | E(DIHE)=2834.294 E(IMPR)=53.557 E(VDW )=1809.116 E(ELEC)=-27534.275 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=51.765 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.524 grad(E)=0.601 E(BOND)=690.618 E(ANGL)=230.986 | | E(DIHE)=2834.266 E(IMPR)=53.183 E(VDW )=1810.481 E(ELEC)=-27535.894 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=51.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21859.745 grad(E)=0.767 E(BOND)=690.226 E(ANGL)=231.114 | | E(DIHE)=2834.259 E(IMPR)=53.330 E(VDW )=1811.177 E(ELEC)=-27536.692 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=51.794 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.528 grad(E)=0.552 E(BOND)=689.894 E(ANGL)=232.025 | | E(DIHE)=2834.091 E(IMPR)=53.109 E(VDW )=1812.610 E(ELEC)=-27539.926 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=51.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21861.763 grad(E)=0.738 E(BOND)=689.953 E(ANGL)=232.656 | | E(DIHE)=2834.011 E(IMPR)=53.247 E(VDW )=1813.375 E(ELEC)=-27541.601 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=51.727 | | 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= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-21862.733 grad(E)=1.402 E(BOND)=690.054 E(ANGL)=233.408 | | E(DIHE)=2833.613 E(IMPR)=54.178 E(VDW )=1815.590 E(ELEC)=-27546.050 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=51.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21863.025 grad(E)=0.916 E(BOND)=689.896 E(ANGL)=233.080 | | E(DIHE)=2833.738 E(IMPR)=53.500 E(VDW )=1814.858 E(ELEC)=-27544.606 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=51.633 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.335 grad(E)=0.730 E(BOND)=689.816 E(ANGL)=233.071 | | E(DIHE)=2833.535 E(IMPR)=53.355 E(VDW )=1816.450 E(ELEC)=-27547.052 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=51.532 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21864.337 grad(E)=0.758 E(BOND)=689.824 E(ANGL)=233.078 | | E(DIHE)=2833.527 E(IMPR)=53.378 E(VDW )=1816.515 E(ELEC)=-27547.149 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=51.528 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.625 grad(E)=0.602 E(BOND)=689.413 E(ANGL)=232.671 | | E(DIHE)=2833.526 E(IMPR)=53.089 E(VDW )=1817.787 E(ELEC)=-27548.579 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=51.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21865.923 grad(E)=0.890 E(BOND)=689.273 E(ANGL)=232.471 | | E(DIHE)=2833.530 E(IMPR)=53.235 E(VDW )=1818.780 E(ELEC)=-27549.670 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.176 grad(E)=1.010 E(BOND)=689.786 E(ANGL)=232.363 | | E(DIHE)=2833.506 E(IMPR)=53.184 E(VDW )=1821.238 E(ELEC)=-27553.670 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21867.234 grad(E)=0.820 E(BOND)=689.646 E(ANGL)=232.346 | | E(DIHE)=2833.509 E(IMPR)=53.015 E(VDW )=1820.805 E(ELEC)=-27552.977 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=51.382 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.633 grad(E)=0.602 E(BOND)=690.497 E(ANGL)=232.441 | | E(DIHE)=2833.542 E(IMPR)=52.786 E(VDW )=1822.612 E(ELEC)=-27556.901 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=51.357 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21868.728 grad(E)=0.757 E(BOND)=690.877 E(ANGL)=232.532 | | E(DIHE)=2833.557 E(IMPR)=52.917 E(VDW )=1823.234 E(ELEC)=-27558.228 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=51.349 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.927 grad(E)=0.822 E(BOND)=692.299 E(ANGL)=232.830 | | E(DIHE)=2833.880 E(IMPR)=52.652 E(VDW )=1825.381 E(ELEC)=-27563.308 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=51.303 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.930 grad(E)=0.779 E(BOND)=692.210 E(ANGL)=232.806 | | E(DIHE)=2833.863 E(IMPR)=52.626 E(VDW )=1825.268 E(ELEC)=-27563.044 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=51.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.251 grad(E)=0.614 E(BOND)=692.894 E(ANGL)=232.560 | | E(DIHE)=2834.118 E(IMPR)=52.395 E(VDW )=1827.430 E(ELEC)=-27566.902 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=51.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.264 grad(E)=0.676 E(BOND)=693.001 E(ANGL)=232.553 | | E(DIHE)=2834.147 E(IMPR)=52.443 E(VDW )=1827.670 E(ELEC)=-27567.323 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=51.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.643 grad(E)=0.509 E(BOND)=692.582 E(ANGL)=231.883 | | E(DIHE)=2834.156 E(IMPR)=52.436 E(VDW )=1829.579 E(ELEC)=-27569.407 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=51.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21872.866 grad(E)=0.704 E(BOND)=692.528 E(ANGL)=231.625 | | E(DIHE)=2834.167 E(IMPR)=52.651 E(VDW )=1830.734 E(ELEC)=-27570.641 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=51.073 | | 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= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-21873.790 grad(E)=1.308 E(BOND)=692.764 E(ANGL)=231.524 | | E(DIHE)=2834.128 E(IMPR)=53.511 E(VDW )=1833.718 E(ELEC)=-27575.444 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=50.926 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.992 grad(E)=0.895 E(BOND)=692.604 E(ANGL)=231.497 | | E(DIHE)=2834.136 E(IMPR)=52.946 E(VDW )=1832.820 E(ELEC)=-27574.018 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=50.969 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.275 grad(E)=0.610 E(BOND)=693.112 E(ANGL)=231.856 | | E(DIHE)=2834.083 E(IMPR)=52.721 E(VDW )=1834.930 E(ELEC)=-27577.994 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=50.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21875.300 grad(E)=0.694 E(BOND)=693.240 E(ANGL)=231.944 | | E(DIHE)=2834.075 E(IMPR)=52.782 E(VDW )=1835.277 E(ELEC)=-27578.638 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=50.863 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.378 grad(E)=0.536 E(BOND)=693.247 E(ANGL)=232.139 | | E(DIHE)=2834.083 E(IMPR)=52.703 E(VDW )=1836.740 E(ELEC)=-27581.247 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=50.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.549 grad(E)=0.747 E(BOND)=693.364 E(ANGL)=232.332 | | E(DIHE)=2834.093 E(IMPR)=52.899 E(VDW )=1837.608 E(ELEC)=-27582.772 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=50.801 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21877.281 grad(E)=1.068 E(BOND)=692.952 E(ANGL)=232.348 | | E(DIHE)=2834.203 E(IMPR)=53.186 E(VDW )=1839.972 E(ELEC)=-27585.829 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=50.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21877.432 grad(E)=0.723 E(BOND)=693.006 E(ANGL)=232.301 | | E(DIHE)=2834.170 E(IMPR)=52.860 E(VDW )=1839.274 E(ELEC)=-27584.936 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=50.792 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.465 grad(E)=0.500 E(BOND)=692.138 E(ANGL)=231.895 | | E(DIHE)=2834.254 E(IMPR)=52.701 E(VDW )=1840.783 E(ELEC)=-27586.178 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=50.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21878.530 grad(E)=0.619 E(BOND)=691.921 E(ANGL)=231.805 | | E(DIHE)=2834.285 E(IMPR)=52.801 E(VDW )=1841.278 E(ELEC)=-27586.578 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=50.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.665 grad(E)=0.435 E(BOND)=691.392 E(ANGL)=231.436 | | E(DIHE)=2834.328 E(IMPR)=52.734 E(VDW )=1842.760 E(ELEC)=-27588.413 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=50.915 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.897 grad(E)=0.598 E(BOND)=691.220 E(ANGL)=231.309 | | E(DIHE)=2834.366 E(IMPR)=52.879 E(VDW )=1843.812 E(ELEC)=-27589.691 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=50.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21881.060 grad(E)=0.839 E(BOND)=691.881 E(ANGL)=231.725 | | E(DIHE)=2834.413 E(IMPR)=53.218 E(VDW )=1846.415 E(ELEC)=-27595.033 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=51.146 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.069 grad(E)=0.771 E(BOND)=691.797 E(ANGL)=231.671 | | E(DIHE)=2834.409 E(IMPR)=53.147 E(VDW )=1846.205 E(ELEC)=-27594.606 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=51.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.646 grad(E)=1.085 E(BOND)=692.580 E(ANGL)=232.266 | | E(DIHE)=2834.397 E(IMPR)=53.378 E(VDW )=1848.681 E(ELEC)=-27599.367 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=51.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21881.847 grad(E)=0.671 E(BOND)=692.256 E(ANGL)=232.024 | | E(DIHE)=2834.400 E(IMPR)=53.019 E(VDW )=1847.840 E(ELEC)=-27597.765 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=51.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.750 grad(E)=0.465 E(BOND)=692.325 E(ANGL)=232.056 | | E(DIHE)=2834.366 E(IMPR)=52.805 E(VDW )=1849.071 E(ELEC)=-27599.792 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=51.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.112 grad(E)=0.637 E(BOND)=692.613 E(ANGL)=232.239 | | E(DIHE)=2834.333 E(IMPR)=52.823 E(VDW )=1850.505 E(ELEC)=-27602.118 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=51.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21883.987 grad(E)=0.924 E(BOND)=692.767 E(ANGL)=231.879 | | E(DIHE)=2834.339 E(IMPR)=53.113 E(VDW )=1852.955 E(ELEC)=-27605.537 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=51.452 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21884.037 grad(E)=0.740 E(BOND)=692.692 E(ANGL)=231.918 | | E(DIHE)=2834.336 E(IMPR)=52.927 E(VDW )=1852.488 E(ELEC)=-27604.894 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=51.439 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.950 grad(E)=0.632 E(BOND)=693.259 E(ANGL)=231.709 | | E(DIHE)=2834.301 E(IMPR)=52.953 E(VDW )=1854.548 E(ELEC)=-27608.177 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=51.460 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21884.950 grad(E)=0.624 E(BOND)=693.249 E(ANGL)=231.710 | | E(DIHE)=2834.301 E(IMPR)=52.946 E(VDW )=1854.521 E(ELEC)=-27608.136 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=51.459 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.878 grad(E)=0.453 E(BOND)=693.898 E(ANGL)=231.683 | | E(DIHE)=2834.255 E(IMPR)=52.863 E(VDW )=1855.996 E(ELEC)=-27611.020 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=51.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21886.083 grad(E)=0.639 E(BOND)=694.521 E(ANGL)=231.753 | | E(DIHE)=2834.227 E(IMPR)=53.025 E(VDW )=1857.102 E(ELEC)=-27613.156 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=51.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21886.995 grad(E)=0.828 E(BOND)=695.411 E(ANGL)=231.710 | | E(DIHE)=2834.318 E(IMPR)=53.141 E(VDW )=1859.663 E(ELEC)=-27617.725 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=51.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.031 grad(E)=0.685 E(BOND)=695.226 E(ANGL)=231.690 | | E(DIHE)=2834.302 E(IMPR)=53.012 E(VDW )=1859.241 E(ELEC)=-27616.982 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=51.467 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.077 grad(E)=0.542 E(BOND)=695.223 E(ANGL)=231.309 | | E(DIHE)=2834.291 E(IMPR)=53.019 E(VDW )=1861.339 E(ELEC)=-27619.744 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=51.482 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.088 grad(E)=0.599 E(BOND)=695.251 E(ANGL)=231.284 | | E(DIHE)=2834.291 E(IMPR)=53.077 E(VDW )=1861.583 E(ELEC)=-27620.061 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=51.484 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.027 grad(E)=0.557 E(BOND)=694.579 E(ANGL)=231.008 | | E(DIHE)=2834.200 E(IMPR)=52.875 E(VDW )=1863.323 E(ELEC)=-27621.446 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=51.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.053 grad(E)=0.655 E(BOND)=694.492 E(ANGL)=230.984 | | E(DIHE)=2834.185 E(IMPR)=52.908 E(VDW )=1863.664 E(ELEC)=-27621.713 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=51.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.416 grad(E)=1.094 E(BOND)=693.947 E(ANGL)=231.150 | | E(DIHE)=2834.162 E(IMPR)=52.980 E(VDW )=1865.749 E(ELEC)=-27623.806 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=51.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21889.647 grad(E)=0.625 E(BOND)=694.102 E(ANGL)=231.053 | | E(DIHE)=2834.170 E(IMPR)=52.680 E(VDW )=1864.944 E(ELEC)=-27623.005 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=51.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.433 grad(E)=0.409 E(BOND)=693.948 E(ANGL)=231.383 | | E(DIHE)=2834.159 E(IMPR)=52.328 E(VDW )=1866.147 E(ELEC)=-27624.802 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=51.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.632 grad(E)=0.541 E(BOND)=693.963 E(ANGL)=231.748 | | E(DIHE)=2834.156 E(IMPR)=52.214 E(VDW )=1867.140 E(ELEC)=-27626.265 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=51.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.526 grad(E)=0.529 E(BOND)=693.942 E(ANGL)=232.198 | | E(DIHE)=2834.033 E(IMPR)=52.177 E(VDW )=1868.748 E(ELEC)=-27628.977 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=51.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.568 grad(E)=0.655 E(BOND)=693.991 E(ANGL)=232.357 | | E(DIHE)=2834.002 E(IMPR)=52.261 E(VDW )=1869.185 E(ELEC)=-27629.706 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=51.315 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.147 grad(E)=0.884 E(BOND)=694.092 E(ANGL)=232.612 | | E(DIHE)=2833.881 E(IMPR)=52.578 E(VDW )=1871.152 E(ELEC)=-27632.678 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=51.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21892.245 grad(E)=0.615 E(BOND)=694.018 E(ANGL)=232.514 | | E(DIHE)=2833.914 E(IMPR)=52.317 E(VDW )=1870.607 E(ELEC)=-27631.862 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=51.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.060 grad(E)=0.421 E(BOND)=693.837 E(ANGL)=232.320 | | E(DIHE)=2833.878 E(IMPR)=52.292 E(VDW )=1871.792 E(ELEC)=-27633.315 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=51.153 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21893.186 grad(E)=0.562 E(BOND)=693.827 E(ANGL)=232.270 | | E(DIHE)=2833.864 E(IMPR)=52.443 E(VDW )=1872.482 E(ELEC)=-27634.148 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=51.103 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.107 grad(E)=0.481 E(BOND)=694.196 E(ANGL)=232.101 | | E(DIHE)=2833.930 E(IMPR)=52.448 E(VDW )=1874.049 E(ELEC)=-27636.792 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=50.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21894.134 grad(E)=0.568 E(BOND)=694.321 E(ANGL)=232.098 | | E(DIHE)=2833.946 E(IMPR)=52.519 E(VDW )=1874.373 E(ELEC)=-27637.332 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=50.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.417 grad(E)=1.170 E(BOND)=695.690 E(ANGL)=232.537 | | E(DIHE)=2833.889 E(IMPR)=53.061 E(VDW )=1876.335 E(ELEC)=-27641.737 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=50.817 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21894.691 grad(E)=0.647 E(BOND)=695.062 E(ANGL)=232.312 | | E(DIHE)=2833.911 E(IMPR)=52.567 E(VDW )=1875.521 E(ELEC)=-27639.924 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=50.873 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.406 grad(E)=0.399 E(BOND)=695.799 E(ANGL)=232.562 | | E(DIHE)=2833.830 E(IMPR)=52.416 E(VDW )=1876.642 E(ELEC)=-27642.440 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=50.793 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21895.468 grad(E)=0.495 E(BOND)=696.151 E(ANGL)=232.701 | | E(DIHE)=2833.801 E(IMPR)=52.459 E(VDW )=1877.087 E(ELEC)=-27643.428 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=50.761 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.130 grad(E)=0.386 E(BOND)=696.256 E(ANGL)=232.467 | | E(DIHE)=2833.855 E(IMPR)=52.387 E(VDW )=1877.920 E(ELEC)=-27644.703 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=50.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.308 grad(E)=0.577 E(BOND)=696.479 E(ANGL)=232.350 | | E(DIHE)=2833.905 E(IMPR)=52.469 E(VDW )=1878.637 E(ELEC)=-27645.783 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=50.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21896.667 grad(E)=0.945 E(BOND)=696.623 E(ANGL)=232.022 | | E(DIHE)=2834.049 E(IMPR)=52.700 E(VDW )=1880.146 E(ELEC)=-27647.771 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=50.546 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21896.842 grad(E)=0.563 E(BOND)=696.523 E(ANGL)=232.112 | | E(DIHE)=2833.995 E(IMPR)=52.397 E(VDW )=1879.592 E(ELEC)=-27647.049 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=50.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.550 grad(E)=0.384 E(BOND)=696.332 E(ANGL)=232.007 | | E(DIHE)=2833.974 E(IMPR)=52.327 E(VDW )=1880.545 E(ELEC)=-27648.321 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=50.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21897.680 grad(E)=0.518 E(BOND)=696.315 E(ANGL)=232.012 | | E(DIHE)=2833.963 E(IMPR)=52.407 E(VDW )=1881.170 E(ELEC)=-27649.141 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=50.600 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21898.253 grad(E)=0.682 E(BOND)=696.159 E(ANGL)=232.586 | | E(DIHE)=2833.908 E(IMPR)=52.554 E(VDW )=1882.542 E(ELEC)=-27651.725 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=50.739 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21898.275 grad(E)=0.567 E(BOND)=696.162 E(ANGL)=232.479 | | E(DIHE)=2833.916 E(IMPR)=52.459 E(VDW )=1882.320 E(ELEC)=-27651.312 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=50.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.939 grad(E)=0.441 E(BOND)=695.944 E(ANGL)=232.955 | | E(DIHE)=2833.959 E(IMPR)=52.224 E(VDW )=1883.469 E(ELEC)=-27653.342 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=50.874 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21898.948 grad(E)=0.493 E(BOND)=695.937 E(ANGL)=233.030 | | E(DIHE)=2833.965 E(IMPR)=52.231 E(VDW )=1883.619 E(ELEC)=-27653.605 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=50.894 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.522 grad(E)=0.519 E(BOND)=695.608 E(ANGL)=232.776 | | E(DIHE)=2833.964 E(IMPR)=52.197 E(VDW )=1884.572 E(ELEC)=-27654.613 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=51.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.531 grad(E)=0.591 E(BOND)=695.577 E(ANGL)=232.750 | | E(DIHE)=2833.964 E(IMPR)=52.235 E(VDW )=1884.714 E(ELEC)=-27654.760 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=51.023 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.007 grad(E)=0.589 E(BOND)=695.282 E(ANGL)=232.221 | | E(DIHE)=2833.922 E(IMPR)=52.250 E(VDW )=1885.863 E(ELEC)=-27655.622 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=51.130 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.024 grad(E)=0.489 E(BOND)=695.310 E(ANGL)=232.291 | | E(DIHE)=2833.928 E(IMPR)=52.190 E(VDW )=1885.683 E(ELEC)=-27655.489 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.522 grad(E)=0.336 E(BOND)=695.182 E(ANGL)=231.967 | | E(DIHE)=2833.904 E(IMPR)=52.123 E(VDW )=1886.395 E(ELEC)=-27656.194 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=51.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.670 grad(E)=0.461 E(BOND)=695.148 E(ANGL)=231.721 | | E(DIHE)=2833.884 E(IMPR)=52.220 E(VDW )=1887.054 E(ELEC)=-27656.838 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=51.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21901.365 grad(E)=0.367 E(BOND)=695.494 E(ANGL)=231.761 | | E(DIHE)=2833.825 E(IMPR)=52.128 E(VDW )=1888.368 E(ELEC)=-27659.163 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=51.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21901.396 grad(E)=0.447 E(BOND)=695.633 E(ANGL)=231.805 | | E(DIHE)=2833.812 E(IMPR)=52.161 E(VDW )=1888.711 E(ELEC)=-27659.763 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=51.276 | | 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-21901.873 grad(E)=0.749 E(BOND)=696.528 E(ANGL)=232.016 | | E(DIHE)=2833.593 E(IMPR)=52.456 E(VDW )=1890.091 E(ELEC)=-27662.821 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=51.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21901.919 grad(E)=0.568 E(BOND)=696.286 E(ANGL)=231.944 | | E(DIHE)=2833.642 E(IMPR)=52.300 E(VDW )=1889.773 E(ELEC)=-27662.122 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=51.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.431 grad(E)=0.468 E(BOND)=696.856 E(ANGL)=231.938 | | E(DIHE)=2833.543 E(IMPR)=52.306 E(VDW )=1890.749 E(ELEC)=-27664.051 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=51.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21902.432 grad(E)=0.458 E(BOND)=696.841 E(ANGL)=231.937 | | E(DIHE)=2833.545 E(IMPR)=52.299 E(VDW )=1890.728 E(ELEC)=-27664.010 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=51.223 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.942 grad(E)=0.323 E(BOND)=696.843 E(ANGL)=231.733 | | E(DIHE)=2833.561 E(IMPR)=52.225 E(VDW )=1891.307 E(ELEC)=-27664.785 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=51.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21903.146 grad(E)=0.453 E(BOND)=696.979 E(ANGL)=231.583 | | E(DIHE)=2833.584 E(IMPR)=52.279 E(VDW )=1891.978 E(ELEC)=-27665.667 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=51.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21903.650 grad(E)=0.687 E(BOND)=697.418 E(ANGL)=231.527 | | E(DIHE)=2833.547 E(IMPR)=52.531 E(VDW )=1893.063 E(ELEC)=-27667.813 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=51.106 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21903.693 grad(E)=0.528 E(BOND)=697.283 E(ANGL)=231.517 | | E(DIHE)=2833.553 E(IMPR)=52.393 E(VDW )=1892.824 E(ELEC)=-27667.347 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=51.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.009 grad(E)=0.713 E(BOND)=697.786 E(ANGL)=231.820 | | E(DIHE)=2833.513 E(IMPR)=52.588 E(VDW )=1893.604 E(ELEC)=-27669.393 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=51.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.077 grad(E)=0.476 E(BOND)=697.610 E(ANGL)=231.712 | | E(DIHE)=2833.525 E(IMPR)=52.419 E(VDW )=1893.371 E(ELEC)=-27668.788 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=51.101 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.533 grad(E)=0.319 E(BOND)=697.576 E(ANGL)=231.929 | | E(DIHE)=2833.507 E(IMPR)=52.351 E(VDW )=1893.756 E(ELEC)=-27669.721 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=51.091 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21904.654 grad(E)=0.430 E(BOND)=697.623 E(ANGL)=232.161 | | E(DIHE)=2833.495 E(IMPR)=52.422 E(VDW )=1894.085 E(ELEC)=-27670.504 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=51.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21905.184 grad(E)=0.419 E(BOND)=696.921 E(ANGL)=232.206 | | E(DIHE)=2833.503 E(IMPR)=52.351 E(VDW )=1894.645 E(ELEC)=-27670.848 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=51.047 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21905.192 grad(E)=0.476 E(BOND)=696.839 E(ANGL)=232.225 | | E(DIHE)=2833.505 E(IMPR)=52.372 E(VDW )=1894.727 E(ELEC)=-27670.897 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=51.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21905.518 grad(E)=0.634 E(BOND)=696.112 E(ANGL)=232.153 | | E(DIHE)=2833.611 E(IMPR)=52.289 E(VDW )=1895.321 E(ELEC)=-27671.022 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=50.992 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21905.578 grad(E)=0.434 E(BOND)=696.289 E(ANGL)=232.156 | | E(DIHE)=2833.580 E(IMPR)=52.211 E(VDW )=1895.151 E(ELEC)=-27670.988 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=51.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21906.019 grad(E)=0.326 E(BOND)=695.996 E(ANGL)=232.060 | | E(DIHE)=2833.600 E(IMPR)=52.156 E(VDW )=1895.474 E(ELEC)=-27671.305 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=50.971 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21906.091 grad(E)=0.451 E(BOND)=695.881 E(ANGL)=232.043 | | E(DIHE)=2833.614 E(IMPR)=52.206 E(VDW )=1895.670 E(ELEC)=-27671.492 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=50.950 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21906.414 grad(E)=0.645 E(BOND)=696.038 E(ANGL)=232.344 | | E(DIHE)=2833.569 E(IMPR)=52.486 E(VDW )=1896.089 E(ELEC)=-27672.835 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=50.871 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21906.465 grad(E)=0.455 E(BOND)=695.972 E(ANGL)=232.247 | | E(DIHE)=2833.580 E(IMPR)=52.315 E(VDW )=1895.974 E(ELEC)=-27672.473 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=50.892 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21906.942 grad(E)=0.302 E(BOND)=696.195 E(ANGL)=232.526 | | E(DIHE)=2833.539 E(IMPR)=52.362 E(VDW )=1896.199 E(ELEC)=-27673.592 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=50.828 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21906.981 grad(E)=0.378 E(BOND)=696.326 E(ANGL)=232.661 | | E(DIHE)=2833.525 E(IMPR)=52.436 E(VDW )=1896.286 E(ELEC)=-27674.013 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=50.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21907.428 grad(E)=0.351 E(BOND)=696.340 E(ANGL)=232.464 | | E(DIHE)=2833.486 E(IMPR)=52.535 E(VDW )=1896.408 E(ELEC)=-27674.438 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=50.777 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21907.459 grad(E)=0.453 E(BOND)=696.379 E(ANGL)=232.419 | | E(DIHE)=2833.474 E(IMPR)=52.627 E(VDW )=1896.453 E(ELEC)=-27674.583 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=50.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21907.671 grad(E)=0.745 E(BOND)=696.589 E(ANGL)=232.196 | | E(DIHE)=2833.443 E(IMPR)=52.776 E(VDW )=1896.657 E(ELEC)=-27675.110 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=50.764 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21907.766 grad(E)=0.450 E(BOND)=696.486 E(ANGL)=232.257 | | E(DIHE)=2833.454 E(IMPR)=52.603 E(VDW )=1896.582 E(ELEC)=-27674.923 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=50.765 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.153 grad(E)=0.313 E(BOND)=696.619 E(ANGL)=232.209 | | E(DIHE)=2833.430 E(IMPR)=52.452 E(VDW )=1896.700 E(ELEC)=-27675.355 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=50.782 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.185 grad(E)=0.397 E(BOND)=696.695 E(ANGL)=232.209 | | E(DIHE)=2833.422 E(IMPR)=52.460 E(VDW )=1896.746 E(ELEC)=-27675.516 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=50.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.611 grad(E)=0.314 E(BOND)=697.084 E(ANGL)=232.547 | | E(DIHE)=2833.314 E(IMPR)=52.228 E(VDW )=1896.857 E(ELEC)=-27676.486 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=50.831 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.658 grad(E)=0.419 E(BOND)=697.309 E(ANGL)=232.732 | | E(DIHE)=2833.266 E(IMPR)=52.187 E(VDW )=1896.911 E(ELEC)=-27676.928 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=50.851 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21908.846 grad(E)=0.738 E(BOND)=697.888 E(ANGL)=232.984 | | E(DIHE)=2833.181 E(IMPR)=52.194 E(VDW )=1896.987 E(ELEC)=-27678.067 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=50.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21908.954 grad(E)=0.433 E(BOND)=697.641 E(ANGL)=232.871 | | E(DIHE)=2833.212 E(IMPR)=52.065 E(VDW )=1896.956 E(ELEC)=-27677.640 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=50.908 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.341 grad(E)=0.278 E(BOND)=697.663 E(ANGL)=232.673 | | E(DIHE)=2833.195 E(IMPR)=51.926 E(VDW )=1896.956 E(ELEC)=-27677.777 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=50.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21909.384 grad(E)=0.354 E(BOND)=697.717 E(ANGL)=232.609 | | E(DIHE)=2833.187 E(IMPR)=51.920 E(VDW )=1896.959 E(ELEC)=-27677.838 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=51.002 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21909.773 grad(E)=0.288 E(BOND)=697.383 E(ANGL)=232.216 | | E(DIHE)=2833.129 E(IMPR)=51.998 E(VDW )=1896.936 E(ELEC)=-27677.516 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=51.037 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21909.833 grad(E)=0.404 E(BOND)=697.240 E(ANGL)=232.023 | | E(DIHE)=2833.096 E(IMPR)=52.117 E(VDW )=1896.926 E(ELEC)=-27677.330 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=51.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21910.065 grad(E)=0.702 E(BOND)=696.924 E(ANGL)=231.959 | | E(DIHE)=2833.062 E(IMPR)=52.324 E(VDW )=1896.827 E(ELEC)=-27677.261 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=51.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21910.136 grad(E)=0.454 E(BOND)=697.000 E(ANGL)=231.963 | | E(DIHE)=2833.072 E(IMPR)=52.159 E(VDW )=1896.857 E(ELEC)=-27677.285 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=51.069 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.464 grad(E)=0.343 E(BOND)=696.967 E(ANGL)=232.124 | | E(DIHE)=2833.088 E(IMPR)=52.100 E(VDW )=1896.757 E(ELEC)=-27677.597 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=51.063 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21910.467 grad(E)=0.373 E(BOND)=696.970 E(ANGL)=232.143 | | E(DIHE)=2833.090 E(IMPR)=52.112 E(VDW )=1896.749 E(ELEC)=-27677.626 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=51.063 | | 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 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.911 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.227 E(NOE)= 2.579 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.950 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.150 E(NOE)= 1.122 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.917 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.211 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.911 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 81 ========== 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)= 2.579 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.623 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.133 E(NOE)= 0.890 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.831 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.196 E(NOE)= 1.915 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.898 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.332 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.162 E(NOE)= 1.319 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.802 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.676 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 259 ========== 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)= 1.172 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.899 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.189 E(NOE)= 1.778 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.657 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.830 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.192 E(NOE)= 1.850 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.549 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.613 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.133 E(NOE)= 0.889 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.329 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.184 E(NOE)= 1.692 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.520 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.887 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.538 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.188 E(NOE)= 1.761 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.263757E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.668 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.668279 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.275 1.329 -0.054 0.719 250.000 ( 31 CA | 31 CB ) 1.480 1.530 -0.050 0.627 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.885 250.000 ( 98 N | 98 CA ) 1.407 1.458 -0.051 0.655 250.000 ( 111 N | 111 CA ) 1.399 1.458 -0.059 0.877 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188436E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 HA ) 102.324 108.051 -5.727 0.500 50.000 ( 8 HA | 8 CA | 8 C ) 103.367 108.991 -5.624 0.482 50.000 ( 8 CD2 | 8 NE2 | 8 HE2 ) 119.958 125.505 -5.548 0.469 50.000 ( 8 HE2 | 8 NE2 | 8 CE1 ) 120.152 125.190 -5.037 0.386 50.000 ( 9 N | 9 CA | 9 C ) 104.200 111.140 -6.940 3.668 250.000 ( 30 CA | 30 CB | 30 HB2 ) 104.227 109.283 -5.056 0.389 50.000 ( 31 HN | 31 N | 31 CA ) 113.519 119.237 -5.717 0.498 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.800 109.283 -6.484 0.640 50.000 ( 30 C | 31 N | 31 HN ) 124.833 119.249 5.584 0.475 50.000 ( 38 HN | 38 N | 38 CA ) 114.188 119.237 -5.049 0.388 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.713 108.724 -6.010 0.550 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.836 108.693 5.143 0.403 50.000 ( 40 HA | 40 CA | 40 C ) 114.016 108.991 5.025 0.385 50.000 ( 46 CA | 46 CB | 46 HB ) 100.277 108.278 -8.000 0.975 50.000 ( 74 HN | 74 N | 74 CA ) 113.737 119.237 -5.500 0.461 50.000 ( 80 HN | 80 N | 80 CA ) 113.561 119.237 -5.675 0.491 50.000 ( 94 CA | 94 CB | 94 HB ) 103.034 108.278 -5.243 0.419 50.000 ( 97 HN | 97 N | 97 CA ) 113.201 119.237 -6.036 0.555 50.000 ( 100 N | 100 CA | 100 HA ) 101.784 108.051 -6.267 0.598 50.000 ( 102 CE | 102 NZ | 102 HZ2 ) 114.603 109.469 5.134 0.401 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.998 109.283 -5.286 0.426 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.598 109.283 -6.685 0.681 50.000 ( 123 CB | 123 CG | 123 HG ) 100.987 109.249 -8.261 1.039 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.038 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03792 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.440 180.000 6.560 1.311 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.422 180.000 5.578 0.948 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.763 180.000 6.237 1.185 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.228 180.000 5.772 1.015 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.901 180.000 -5.099 0.792 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.506 180.000 7.494 1.711 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.577 180.000 -6.423 1.257 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.501 180.000 5.499 0.921 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.468 180.000 6.532 1.300 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.350 180.000 -6.650 1.347 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.656 180.000 5.344 0.870 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.680 180.000 -5.320 0.862 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -174.565 180.000 -5.435 0.900 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.116 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11584 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 5914 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5914 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 197656 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4348.385 grad(E)=2.619 E(BOND)=61.593 E(ANGL)=180.690 | | E(DIHE)=566.618 E(IMPR)=52.112 E(VDW )=-527.403 E(ELEC)=-4738.090 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=51.063 | | 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 | ------------------------------------------------------------------------------- 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 5914 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_8.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= 5914 current= 0 HEAP: maximum use= 2738185 current use= 822672 X-PLOR: total CPU time= 2211.4500 s X-PLOR: entry time at 09:26:09 11-Sep-04 X-PLOR: exit time at 10:03:01 11-Sep-04