XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:31:46 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_5.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1468.09 COOR>REMARK E-NOE_restraints: 50.2417 COOR>REMARK E-CDIH_restraints: 2.10524 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.616279E-02 COOR>REMARK RMS-CDIH_restraints: 0.432188 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 30 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 16:22:37 created by user: COOR>ATOM 1 HA MET 1 1.430 -0.362 -2.033 1.00 0.00 COOR>ATOM 2 CB MET 1 2.517 1.427 -1.575 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 21:03:20 $ X-PLOR>!$RCSfile: waterrefine5.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.007000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.579000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.193000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.675000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.197000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.219000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2017(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2035(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 2114(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2287(MAXA= 36000) NBOND= 2202(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 237(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2935(MAXA= 36000) NBOND= 2634(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2308(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2272(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2602(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3250(MAXA= 36000) NBOND= 2844(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3307(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3307(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2896(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2972(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3025(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2764(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3196(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3532(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4180(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 4423(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3874(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4522(MAXA= 36000) NBOND= 3692(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4048(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4518(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3380(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4520(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3948(MAXB= 36000) NTHETA= 4588(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3948(MAXB= 36000) NTHETA= 4588(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4366(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 4408(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5014(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4624(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3690(MAXB= 36000) NTHETA= 4459(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4122(MAXB= 36000) NTHETA= 4675(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3756(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4493(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4493(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4493(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4256(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4597(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5581(MAXA= 36000) NBOND= 4398(MAXB= 36000) NTHETA= 4813(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5149(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4669(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5797(MAXA= 36000) NBOND= 4542(MAXB= 36000) NTHETA= 4885(MAXT= 36000) NGRP= 1407(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4236(MAXB= 36000) NTHETA= 4732(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4668(MAXB= 36000) NTHETA= 4948(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4280(MAXB= 36000) NTHETA= 4754(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 4712(MAXB= 36000) NTHETA= 4970(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4280(MAXB= 36000) NTHETA= 4754(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 4712(MAXB= 36000) NTHETA= 4970(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6139(MAXA= 36000) NBOND= 4770(MAXB= 36000) NTHETA= 4999(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5632(MAXA= 36000) NBOND= 4432(MAXB= 36000) NTHETA= 4830(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6280(MAXA= 36000) NBOND= 4864(MAXB= 36000) NTHETA= 5046(MAXT= 36000) NGRP= 1568(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5671 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 3 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 6 atoms have been selected out of 5671 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 5671 SELRPN: 2 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN: 1 atoms have been selected out of 5671 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 5671 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5671 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5671 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5671 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5671 SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 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 5671 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11133 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 547614 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9216.833 grad(E)=111.842 E(BOND)=139.731 E(ANGL)=87.375 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2767.762 E(ELEC)=-13193.905 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9306.020 grad(E)=111.703 E(BOND)=144.010 E(ANGL)=93.729 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2759.207 E(ELEC)=-13285.170 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9449.132 grad(E)=111.636 E(BOND)=233.701 E(ANGL)=224.597 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2729.420 E(ELEC)=-13619.054 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9617.350 grad(E)=111.535 E(BOND)=358.586 E(ANGL)=147.298 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2709.629 E(ELEC)=-13815.066 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9693.467 grad(E)=111.564 E(BOND)=601.244 E(ANGL)=97.469 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2687.326 E(ELEC)=-14061.711 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9931.901 grad(E)=111.530 E(BOND)=643.659 E(ANGL)=100.417 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2690.200 E(ELEC)=-14348.380 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10088.661 grad(E)=111.703 E(BOND)=959.991 E(ANGL)=125.825 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2710.498 E(ELEC)=-14867.179 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10461.697 grad(E)=112.030 E(BOND)=864.298 E(ANGL)=195.385 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2772.698 E(ELEC)=-15276.282 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10463.895 grad(E)=111.952 E(BOND)=861.111 E(ANGL)=174.157 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2766.231 E(ELEC)=-15247.599 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10907.945 grad(E)=111.730 E(BOND)=802.916 E(ANGL)=155.085 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2815.187 E(ELEC)=-15663.337 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10910.858 grad(E)=111.773 E(BOND)=810.769 E(ANGL)=173.462 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2822.450 E(ELEC)=-15699.743 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11087.315 grad(E)=111.667 E(BOND)=513.302 E(ANGL)=154.679 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2817.079 E(ELEC)=-15554.580 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11107.484 grad(E)=111.543 E(BOND)=564.347 E(ANGL)=118.683 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2817.624 E(ELEC)=-15590.341 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11186.669 grad(E)=111.495 E(BOND)=470.330 E(ANGL)=100.602 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2817.679 E(ELEC)=-15557.485 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11206.568 grad(E)=111.533 E(BOND)=415.387 E(ANGL)=108.379 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2818.273 E(ELEC)=-15530.811 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11273.215 grad(E)=111.567 E(BOND)=335.991 E(ANGL)=194.052 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2803.433 E(ELEC)=-15588.896 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11277.582 grad(E)=111.524 E(BOND)=348.201 E(ANGL)=163.368 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2806.026 E(ELEC)=-15577.382 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11376.009 grad(E)=111.511 E(BOND)=307.252 E(ANGL)=160.087 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2797.376 E(ELEC)=-15622.928 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11473.102 grad(E)=111.610 E(BOND)=322.843 E(ANGL)=163.375 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2788.647 E(ELEC)=-15730.171 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547775 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11671.350 grad(E)=111.678 E(BOND)=473.669 E(ANGL)=144.612 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2762.969 E(ELEC)=-16034.803 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11671.380 grad(E)=111.682 E(BOND)=476.526 E(ANGL)=145.675 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2762.846 E(ELEC)=-16038.631 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11820.586 grad(E)=111.539 E(BOND)=733.258 E(ANGL)=113.469 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2728.002 E(ELEC)=-16377.519 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11830.623 grad(E)=111.501 E(BOND)=660.781 E(ANGL)=102.760 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2733.287 E(ELEC)=-16309.656 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11879.291 grad(E)=111.483 E(BOND)=597.788 E(ANGL)=102.897 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2730.936 E(ELEC)=-16293.116 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11903.015 grad(E)=111.520 E(BOND)=542.940 E(ANGL)=114.819 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2728.386 E(ELEC)=-16271.364 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11962.568 grad(E)=111.552 E(BOND)=451.714 E(ANGL)=139.523 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2733.216 E(ELEC)=-16269.226 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11965.027 grad(E)=111.522 E(BOND)=463.292 E(ANGL)=126.919 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2732.095 E(ELEC)=-16269.537 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12038.189 grad(E)=111.527 E(BOND)=437.743 E(ANGL)=139.495 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2750.708 E(ELEC)=-16348.339 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12047.583 grad(E)=111.564 E(BOND)=441.336 E(ANGL)=155.667 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2764.238 E(ELEC)=-16391.028 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12110.713 grad(E)=111.526 E(BOND)=428.252 E(ANGL)=122.300 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2781.484 E(ELEC)=-16424.953 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12113.564 grad(E)=111.499 E(BOND)=428.218 E(ANGL)=116.826 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2778.241 E(ELEC)=-16419.053 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12162.080 grad(E)=111.483 E(BOND)=434.128 E(ANGL)=110.464 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2782.480 E(ELEC)=-16471.355 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548166 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-12234.456 grad(E)=111.560 E(BOND)=521.228 E(ANGL)=127.980 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2804.931 E(ELEC)=-16670.799 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-12288.719 grad(E)=111.659 E(BOND)=714.524 E(ANGL)=170.119 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2835.551 E(ELEC)=-16991.117 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-12315.261 grad(E)=111.534 E(BOND)=625.887 E(ANGL)=127.926 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2821.472 E(ELEC)=-16872.749 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12423.507 grad(E)=111.498 E(BOND)=548.593 E(ANGL)=113.190 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2840.143 E(ELEC)=-16907.637 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12479.681 grad(E)=111.560 E(BOND)=498.599 E(ANGL)=121.683 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2870.517 E(ELEC)=-16952.685 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12359.952 grad(E)=111.953 E(BOND)=573.551 E(ANGL)=284.460 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2938.512 E(ELEC)=-17138.679 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-12544.230 grad(E)=111.502 E(BOND)=487.454 E(ANGL)=117.624 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2893.525 E(ELEC)=-17025.036 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-12582.996 grad(E)=111.478 E(BOND)=445.804 E(ANGL)=115.920 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2887.273 E(ELEC)=-17014.197 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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 | ------------------------------------------------------------------------------- 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 5671 X-PLOR> vector do (refx=x) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 548506 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 =-12582.996 grad(E)=111.478 E(BOND)=445.804 E(ANGL)=115.920 | | E(DIHE)=911.807 E(IMPR)=18.050 E(VDW )=2887.273 E(ELEC)=-17014.197 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=50.242 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12690.496 grad(E)=103.627 E(BOND)=445.054 E(ANGL)=115.860 | | E(DIHE)=911.793 E(IMPR)=18.047 E(VDW )=2780.756 E(ELEC)=-17014.304 | | E(HARM)=0.001 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=50.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13377.484 grad(E)=54.891 E(BOND)=439.166 E(ANGL)=115.436 | | E(DIHE)=911.676 E(IMPR)=18.017 E(VDW )=2100.936 E(ELEC)=-17015.220 | | E(HARM)=0.059 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=50.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-13848.414 grad(E)=24.156 E(BOND)=433.057 E(ANGL)=115.198 | | E(DIHE)=911.510 E(IMPR)=17.980 E(VDW )=1636.367 E(ELEC)=-17016.414 | | E(HARM)=0.311 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=51.555 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14049.023 grad(E)=13.253 E(BOND)=429.110 E(ANGL)=115.445 | | E(DIHE)=911.347 E(IMPR)=17.951 E(VDW )=1436.799 E(ELEC)=-17017.502 | | E(HARM)=0.773 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=55.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14130.748 grad(E)=10.316 E(BOND)=426.814 E(ANGL)=116.218 | | E(DIHE)=911.193 E(IMPR)=17.931 E(VDW )=1350.811 E(ELEC)=-17018.478 | | E(HARM)=1.439 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=61.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14171.143 grad(E)=9.319 E(BOND)=402.377 E(ANGL)=114.522 | | E(DIHE)=910.912 E(IMPR)=17.774 E(VDW )=1340.599 E(ELEC)=-17021.624 | | E(HARM)=1.471 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=61.022 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14329.271 grad(E)=6.262 E(BOND)=351.408 E(ANGL)=117.061 | | E(DIHE)=908.588 E(IMPR)=16.752 E(VDW )=1262.449 E(ELEC)=-17047.624 | | E(HARM)=2.515 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=58.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14454.801 grad(E)=4.302 E(BOND)=344.825 E(ANGL)=116.043 | | E(DIHE)=906.708 E(IMPR)=15.982 E(VDW )=1165.418 E(ELEC)=-17072.088 | | E(HARM)=4.178 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=62.835 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-14536.434 grad(E)=5.109 E(BOND)=375.159 E(ANGL)=124.376 | | E(DIHE)=903.842 E(IMPR)=15.969 E(VDW )=1066.528 E(ELEC)=-17109.147 | | E(HARM)=8.205 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=76.491 | | 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 548630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-14703.221 grad(E)=5.298 E(BOND)=367.562 E(ANGL)=136.910 | | E(DIHE)=899.208 E(IMPR)=21.011 E(VDW )=951.805 E(ELEC)=-17172.360 | | E(HARM)=15.477 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=73.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14705.400 grad(E)=6.045 E(BOND)=380.071 E(ANGL)=141.035 | | E(DIHE)=898.609 E(IMPR)=21.839 E(VDW )=939.170 E(ELEC)=-17180.411 | | E(HARM)=16.757 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=73.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-14874.053 grad(E)=5.204 E(BOND)=380.800 E(ANGL)=196.099 | | E(DIHE)=889.201 E(IMPR)=32.689 E(VDW )=812.747 E(ELEC)=-17290.894 | | E(HARM)=35.582 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=57.161 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14874.067 grad(E)=5.154 E(BOND)=380.027 E(ANGL)=195.304 | | E(DIHE)=889.281 E(IMPR)=32.562 E(VDW )=813.635 E(ELEC)=-17289.924 | | E(HARM)=35.367 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=57.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14970.553 grad(E)=4.974 E(BOND)=358.043 E(ANGL)=236.356 | | E(DIHE)=883.237 E(IMPR)=43.332 E(VDW )=766.869 E(ELEC)=-17365.771 | | E(HARM)=54.420 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=40.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-14973.158 grad(E)=4.308 E(BOND)=350.971 E(ANGL)=228.376 | | E(DIHE)=884.016 E(IMPR)=41.638 E(VDW )=771.422 E(ELEC)=-17355.260 | | E(HARM)=51.357 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=42.831 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15042.173 grad(E)=3.931 E(BOND)=342.477 E(ANGL)=218.906 | | E(DIHE)=882.377 E(IMPR)=44.564 E(VDW )=765.306 E(ELEC)=-17397.910 | | E(HARM)=60.347 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=36.935 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15044.367 grad(E)=4.444 E(BOND)=349.243 E(ANGL)=218.779 | | E(DIHE)=882.074 E(IMPR)=45.299 E(VDW )=764.895 E(ELEC)=-17406.969 | | E(HARM)=62.510 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=35.816 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-15115.005 grad(E)=4.068 E(BOND)=357.656 E(ANGL)=212.399 | | E(DIHE)=879.807 E(IMPR)=48.464 E(VDW )=738.360 E(ELEC)=-17466.402 | | E(HARM)=73.753 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=39.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15115.007 grad(E)=4.048 E(BOND)=357.342 E(ANGL)=212.385 | | E(DIHE)=879.817 E(IMPR)=48.446 E(VDW )=738.480 E(ELEC)=-17466.115 | | E(HARM)=73.693 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-15192.604 grad(E)=2.722 E(BOND)=352.867 E(ANGL)=205.079 | | E(DIHE)=878.037 E(IMPR)=52.201 E(VDW )=712.978 E(ELEC)=-17529.313 | | E(HARM)=89.180 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=45.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-15201.832 grad(E)=3.567 E(BOND)=366.620 E(ANGL)=209.128 | | E(DIHE)=877.256 E(IMPR)=54.474 E(VDW )=702.841 E(ELEC)=-17559.779 | | E(HARM)=97.784 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=48.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-15266.161 grad(E)=3.682 E(BOND)=355.581 E(ANGL)=201.437 | | E(DIHE)=876.302 E(IMPR)=56.306 E(VDW )=684.362 E(ELEC)=-17611.948 | | E(HARM)=114.362 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=55.988 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15266.285 grad(E)=3.523 E(BOND)=354.107 E(ANGL)=201.208 | | E(DIHE)=876.340 E(IMPR)=56.204 E(VDW )=684.995 E(ELEC)=-17609.765 | | E(HARM)=113.600 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=55.631 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-15319.687 grad(E)=3.817 E(BOND)=359.730 E(ANGL)=206.205 | | E(DIHE)=874.517 E(IMPR)=57.076 E(VDW )=674.149 E(ELEC)=-17683.351 | | E(HARM)=132.779 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=56.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-15321.099 grad(E)=3.247 E(BOND)=352.654 E(ANGL)=203.895 | | E(DIHE)=874.761 E(IMPR)=56.873 E(VDW )=675.410 E(ELEC)=-17673.214 | | E(HARM)=129.911 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=55.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15372.857 grad(E)=2.890 E(BOND)=348.664 E(ANGL)=206.612 | | E(DIHE)=873.026 E(IMPR)=58.760 E(VDW )=674.735 E(ELEC)=-17735.112 | | E(HARM)=149.284 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=47.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15373.615 grad(E)=3.246 E(BOND)=352.346 E(ANGL)=208.053 | | E(DIHE)=872.802 E(IMPR)=59.090 E(VDW )=675.068 E(ELEC)=-17743.558 | | E(HARM)=152.160 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=46.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-15425.054 grad(E)=3.283 E(BOND)=353.217 E(ANGL)=201.165 | | E(DIHE)=871.144 E(IMPR)=59.465 E(VDW )=680.031 E(ELEC)=-17807.167 | | E(HARM)=173.195 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=39.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15425.072 grad(E)=3.223 E(BOND)=352.595 E(ANGL)=201.102 | | E(DIHE)=871.171 E(IMPR)=59.447 E(VDW )=679.873 E(ELEC)=-17806.004 | | E(HARM)=172.779 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=39.214 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-15481.900 grad(E)=2.960 E(BOND)=359.779 E(ANGL)=203.364 | | E(DIHE)=869.888 E(IMPR)=58.707 E(VDW )=677.741 E(ELEC)=-17890.167 | | E(HARM)=193.841 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15482.676 grad(E)=3.327 E(BOND)=365.150 E(ANGL)=205.197 | | E(DIHE)=869.743 E(IMPR)=58.699 E(VDW )=677.632 E(ELEC)=-17901.301 | | E(HARM)=196.862 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=39.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15529.801 grad(E)=3.556 E(BOND)=372.711 E(ANGL)=213.861 | | E(DIHE)=868.261 E(IMPR)=58.566 E(VDW )=670.521 E(ELEC)=-17988.217 | | E(HARM)=225.674 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=46.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-15531.319 grad(E)=3.000 E(BOND)=365.989 E(ANGL)=210.924 | | E(DIHE)=868.462 E(IMPR)=58.490 E(VDW )=671.125 E(ELEC)=-17975.135 | | E(HARM)=221.051 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=44.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15567.584 grad(E)=2.849 E(BOND)=358.824 E(ANGL)=213.604 | | E(DIHE)=866.892 E(IMPR)=58.457 E(VDW )=670.282 E(ELEC)=-18029.506 | | E(HARM)=242.503 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=49.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15567.806 grad(E)=2.638 E(BOND)=357.240 E(ANGL)=212.949 | | E(DIHE)=867.002 E(IMPR)=58.441 E(VDW )=670.236 E(ELEC)=-18025.571 | | E(HARM)=240.873 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=49.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-15601.987 grad(E)=2.306 E(BOND)=354.825 E(ANGL)=214.261 | | E(DIHE)=865.582 E(IMPR)=58.824 E(VDW )=673.387 E(ELEC)=-18076.444 | | E(HARM)=257.097 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=49.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15603.700 grad(E)=2.834 E(BOND)=359.823 E(ANGL)=216.055 | | E(DIHE)=865.202 E(IMPR)=58.987 E(VDW )=674.428 E(ELEC)=-18090.623 | | E(HARM)=261.851 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=49.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-15649.281 grad(E)=2.355 E(BOND)=356.914 E(ANGL)=213.045 | | E(DIHE)=863.331 E(IMPR)=58.683 E(VDW )=679.473 E(ELEC)=-18148.768 | | E(HARM)=280.848 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=45.686 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-15652.792 grad(E)=3.057 E(BOND)=364.567 E(ANGL)=214.891 | | E(DIHE)=862.678 E(IMPR)=58.721 E(VDW )=681.705 E(ELEC)=-18170.032 | | E(HARM)=288.320 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=44.607 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15941.113 grad(E)=3.078 E(BOND)=364.567 E(ANGL)=214.891 | | E(DIHE)=862.678 E(IMPR)=58.721 E(VDW )=681.705 E(ELEC)=-18170.032 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=44.607 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15950.030 grad(E)=2.448 E(BOND)=358.278 E(ANGL)=213.702 | | E(DIHE)=862.632 E(IMPR)=58.763 E(VDW )=681.067 E(ELEC)=-18170.761 | | E(HARM)=0.004 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=44.600 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15964.205 grad(E)=1.931 E(BOND)=351.618 E(ANGL)=211.066 | | E(DIHE)=862.468 E(IMPR)=58.931 E(VDW )=678.815 E(ELEC)=-18173.397 | | E(HARM)=0.095 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=44.590 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15978.050 grad(E)=1.380 E(BOND)=348.724 E(ANGL)=208.300 | | E(DIHE)=862.231 E(IMPR)=59.040 E(VDW )=676.929 E(ELEC)=-18179.388 | | E(HARM)=0.185 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=44.431 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-15983.269 grad(E)=1.966 E(BOND)=353.613 E(ANGL)=206.648 | | E(DIHE)=861.979 E(IMPR)=59.192 E(VDW )=674.936 E(ELEC)=-18185.974 | | E(HARM)=0.380 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=44.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16005.727 grad(E)=1.938 E(BOND)=355.395 E(ANGL)=203.657 | | E(DIHE)=861.049 E(IMPR)=59.877 E(VDW )=672.195 E(ELEC)=-18205.193 | | E(HARM)=1.082 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=43.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16006.343 grad(E)=2.271 E(BOND)=358.273 E(ANGL)=203.821 | | E(DIHE)=860.872 E(IMPR)=60.039 E(VDW )=671.713 E(ELEC)=-18208.938 | | E(HARM)=1.283 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=43.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-16032.358 grad(E)=2.206 E(BOND)=354.182 E(ANGL)=202.983 | | E(DIHE)=859.621 E(IMPR)=61.224 E(VDW )=670.940 E(ELEC)=-18233.014 | | E(HARM)=2.901 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=43.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16032.890 grad(E)=2.534 E(BOND)=356.050 E(ANGL)=203.652 | | E(DIHE)=859.417 E(IMPR)=61.457 E(VDW )=670.873 E(ELEC)=-18237.002 | | E(HARM)=3.258 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=43.212 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16066.688 grad(E)=2.022 E(BOND)=349.826 E(ANGL)=208.591 | | E(DIHE)=857.943 E(IMPR)=62.856 E(VDW )=672.480 E(ELEC)=-18273.069 | | E(HARM)=6.359 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=43.006 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16069.367 grad(E)=2.598 E(BOND)=354.258 E(ANGL)=212.468 | | E(DIHE)=857.402 E(IMPR)=63.494 E(VDW )=673.290 E(ELEC)=-18286.551 | | E(HARM)=7.866 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=43.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16105.036 grad(E)=2.814 E(BOND)=364.196 E(ANGL)=222.925 | | E(DIHE)=855.607 E(IMPR)=65.086 E(VDW )=676.835 E(ELEC)=-18350.851 | | E(HARM)=14.864 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=43.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16105.056 grad(E)=2.750 E(BOND)=363.382 E(ANGL)=222.551 | | E(DIHE)=855.647 E(IMPR)=65.042 E(VDW )=676.736 E(ELEC)=-18349.382 | | E(HARM)=14.673 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=43.324 | | 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 549114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16142.058 grad(E)=2.449 E(BOND)=371.019 E(ANGL)=227.676 | | E(DIHE)=853.967 E(IMPR)=66.543 E(VDW )=682.141 E(ELEC)=-18412.657 | | E(HARM)=23.987 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=42.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16142.181 grad(E)=2.600 E(BOND)=373.070 E(ANGL)=228.369 | | E(DIHE)=853.867 E(IMPR)=66.655 E(VDW )=682.523 E(ELEC)=-18416.613 | | E(HARM)=24.663 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=42.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16175.902 grad(E)=2.782 E(BOND)=379.949 E(ANGL)=230.125 | | E(DIHE)=852.420 E(IMPR)=67.042 E(VDW )=692.136 E(ELEC)=-18478.247 | | E(HARM)=36.368 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=42.506 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16175.902 grad(E)=2.778 E(BOND)=379.901 E(ANGL)=230.115 | | E(DIHE)=852.422 E(IMPR)=67.042 E(VDW )=692.121 E(ELEC)=-18478.156 | | E(HARM)=36.349 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=42.506 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16219.442 grad(E)=2.359 E(BOND)=375.262 E(ANGL)=231.452 | | E(DIHE)=850.700 E(IMPR)=66.748 E(VDW )=703.483 E(ELEC)=-18541.581 | | E(HARM)=50.434 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=42.113 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16223.405 grad(E)=3.119 E(BOND)=382.631 E(ANGL)=234.722 | | E(DIHE)=850.030 E(IMPR)=66.733 E(VDW )=708.471 E(ELEC)=-18567.611 | | E(HARM)=57.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=42.083 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16267.052 grad(E)=3.067 E(BOND)=376.717 E(ANGL)=236.443 | | E(DIHE)=847.687 E(IMPR)=65.548 E(VDW )=727.131 E(ELEC)=-18647.944 | | E(HARM)=82.425 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=42.276 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16267.334 grad(E)=2.831 E(BOND)=374.646 E(ANGL)=235.636 | | E(DIHE)=847.853 E(IMPR)=65.609 E(VDW )=725.658 E(ELEC)=-18641.914 | | E(HARM)=80.335 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=42.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16309.657 grad(E)=2.552 E(BOND)=366.636 E(ANGL)=234.105 | | E(DIHE)=846.020 E(IMPR)=64.366 E(VDW )=740.576 E(ELEC)=-18708.841 | | E(HARM)=102.197 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=42.754 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16310.910 grad(E)=3.020 E(BOND)=370.419 E(ANGL)=235.027 | | E(DIHE)=845.660 E(IMPR)=64.187 E(VDW )=743.801 E(ELEC)=-18722.660 | | E(HARM)=107.086 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=42.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16352.465 grad(E)=2.677 E(BOND)=377.121 E(ANGL)=238.717 | | E(DIHE)=843.306 E(IMPR)=63.773 E(VDW )=757.557 E(ELEC)=-18817.534 | | E(HARM)=137.919 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=44.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16352.566 grad(E)=2.547 E(BOND)=375.357 E(ANGL)=238.181 | | E(DIHE)=843.409 E(IMPR)=63.769 E(VDW )=756.859 E(ELEC)=-18813.042 | | E(HARM)=136.356 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=44.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16384.943 grad(E)=2.357 E(BOND)=378.210 E(ANGL)=231.349 | | E(DIHE)=842.350 E(IMPR)=63.355 E(VDW )=766.556 E(ELEC)=-18871.895 | | E(HARM)=158.168 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=44.878 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16385.193 grad(E)=2.572 E(BOND)=380.579 E(ANGL)=231.154 | | E(DIHE)=842.255 E(IMPR)=63.343 E(VDW )=767.552 E(ELEC)=-18877.629 | | E(HARM)=160.409 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=44.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16419.148 grad(E)=2.531 E(BOND)=382.194 E(ANGL)=224.357 | | E(DIHE)=840.752 E(IMPR)=63.559 E(VDW )=781.192 E(ELEC)=-18945.057 | | E(HARM)=184.732 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=45.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16419.219 grad(E)=2.645 E(BOND)=383.342 E(ANGL)=224.311 | | E(DIHE)=840.682 E(IMPR)=63.584 E(VDW )=781.878 E(ELEC)=-18948.290 | | E(HARM)=185.962 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=45.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16453.157 grad(E)=2.442 E(BOND)=382.623 E(ANGL)=220.986 | | E(DIHE)=838.735 E(IMPR)=64.176 E(VDW )=795.296 E(ELEC)=-19017.295 | | E(HARM)=211.879 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=46.805 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16453.157 grad(E)=2.437 E(BOND)=382.575 E(ANGL)=220.981 | | E(DIHE)=838.739 E(IMPR)=64.174 E(VDW )=795.267 E(ELEC)=-19017.154 | | E(HARM)=211.824 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=46.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16480.469 grad(E)=2.343 E(BOND)=378.186 E(ANGL)=216.836 | | E(DIHE)=837.248 E(IMPR)=65.125 E(VDW )=805.553 E(ELEC)=-19067.185 | | E(HARM)=233.428 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=47.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16480.525 grad(E)=2.240 E(BOND)=377.502 E(ANGL)=216.792 | | E(DIHE)=837.310 E(IMPR)=65.074 E(VDW )=805.076 E(ELEC)=-19065.004 | | E(HARM)=232.444 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=47.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16502.243 grad(E)=2.247 E(BOND)=380.734 E(ANGL)=219.947 | | E(DIHE)=835.752 E(IMPR)=66.304 E(VDW )=808.815 E(ELEC)=-19111.952 | | E(HARM)=248.749 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=47.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.285 grad(E)=2.150 E(BOND)=379.899 E(ANGL)=219.651 | | E(DIHE)=835.815 E(IMPR)=66.244 E(VDW )=808.634 E(ELEC)=-19109.965 | | E(HARM)=248.032 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=47.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16526.161 grad(E)=1.784 E(BOND)=380.261 E(ANGL)=226.722 | | E(DIHE)=834.171 E(IMPR)=67.796 E(VDW )=807.449 E(ELEC)=-19152.428 | | E(HARM)=261.712 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=45.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16526.910 grad(E)=2.114 E(BOND)=383.447 E(ANGL)=228.956 | | E(DIHE)=833.841 E(IMPR)=68.164 E(VDW )=807.328 E(ELEC)=-19161.405 | | E(HARM)=264.751 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=45.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16547.306 grad(E)=2.463 E(BOND)=381.199 E(ANGL)=237.729 | | E(DIHE)=831.979 E(IMPR)=70.600 E(VDW )=806.391 E(ELEC)=-19201.819 | | E(HARM)=280.319 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=43.969 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-16547.740 grad(E)=2.137 E(BOND)=379.364 E(ANGL)=236.086 | | E(DIHE)=832.204 E(IMPR)=70.267 E(VDW )=806.421 E(ELEC)=-19196.717 | | E(HARM)=278.260 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=44.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-16570.621 grad(E)=1.810 E(BOND)=378.309 E(ANGL)=245.229 | | E(DIHE)=830.519 E(IMPR)=72.287 E(VDW )=804.625 E(ELEC)=-19237.471 | | E(HARM)=290.874 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=42.813 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51542 16.23230 -24.84725 velocity [A/ps] : 0.00363 -0.00920 0.00095 ang. mom. [amu A/ps] : 59531.39267 78605.36346 135437.17561 kin. ener. [Kcal/mol] : 0.03346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51542 16.23230 -24.84725 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15174.747 E(kin)=1686.749 temperature=99.784 | | Etotal =-16861.495 grad(E)=1.918 E(BOND)=378.309 E(ANGL)=245.229 | | E(DIHE)=830.519 E(IMPR)=72.287 E(VDW )=804.625 E(ELEC)=-19237.471 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=42.813 | | 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 550556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13623.700 E(kin)=1491.196 temperature=88.215 | | Etotal =-15114.896 grad(E)=16.386 E(BOND)=910.146 E(ANGL)=611.126 | | E(DIHE)=826.897 E(IMPR)=95.663 E(VDW )=787.888 E(ELEC)=-18951.741 | | E(HARM)=553.199 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=47.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14212.788 E(kin)=1440.015 temperature=85.188 | | Etotal =-15652.803 grad(E)=13.471 E(BOND)=703.915 E(ANGL)=506.600 | | E(DIHE)=828.234 E(IMPR)=83.604 E(VDW )=832.696 E(ELEC)=-19078.168 | | E(HARM)=418.806 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=47.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=492.050 E(kin)=166.674 temperature=9.860 | | Etotal =404.732 grad(E)=2.337 E(BOND)=92.940 E(ANGL)=83.109 | | E(DIHE)=1.544 E(IMPR)=6.422 E(VDW )=29.795 E(ELEC)=111.171 | | E(HARM)=190.773 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=1.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13896.591 E(kin)=1711.308 temperature=101.237 | | Etotal =-15607.899 grad(E)=15.425 E(BOND)=693.857 E(ANGL)=576.754 | | E(DIHE)=826.424 E(IMPR)=91.202 E(VDW )=856.174 E(ELEC)=-19195.742 | | E(HARM)=485.167 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13734.473 E(kin)=1743.347 temperature=103.132 | | Etotal =-15477.820 grad(E)=14.636 E(BOND)=746.668 E(ANGL)=557.130 | | E(DIHE)=825.816 E(IMPR)=96.136 E(VDW )=815.597 E(ELEC)=-19116.105 | | E(HARM)=544.436 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=48.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.484 E(kin)=115.451 temperature=6.830 | | Etotal =145.913 grad(E)=1.553 E(BOND)=81.399 E(ANGL)=61.252 | | E(DIHE)=1.154 E(IMPR)=2.106 E(VDW )=16.204 E(ELEC)=86.775 | | E(HARM)=28.649 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.107 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13973.631 E(kin)=1591.681 temperature=94.160 | | Etotal =-15565.312 grad(E)=14.053 E(BOND)=725.291 E(ANGL)=531.865 | | E(DIHE)=827.025 E(IMPR)=89.870 E(VDW )=824.147 E(ELEC)=-19097.136 | | E(HARM)=481.621 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=47.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=426.915 E(kin)=208.704 temperature=12.346 | | Etotal =316.550 grad(E)=2.068 E(BOND)=89.938 E(ANGL)=77.251 | | E(DIHE)=1.822 E(IMPR)=7.880 E(VDW )=25.461 E(ELEC)=101.510 | | E(HARM)=150.177 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=1.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13906.097 E(kin)=1783.656 temperature=105.517 | | Etotal =-15689.753 grad(E)=13.311 E(BOND)=686.374 E(ANGL)=505.954 | | E(DIHE)=832.758 E(IMPR)=89.329 E(VDW )=813.293 E(ELEC)=-19201.073 | | E(HARM)=530.833 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=48.535 | | 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)=-13904.281 E(kin)=1694.163 temperature=100.222 | | Etotal =-15598.444 grad(E)=14.184 E(BOND)=726.509 E(ANGL)=548.757 | | E(DIHE)=827.151 E(IMPR)=90.672 E(VDW )=842.902 E(ELEC)=-19199.943 | | E(HARM)=511.426 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=48.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.078 E(kin)=96.017 temperature=5.680 | | Etotal =92.487 grad(E)=1.306 E(BOND)=69.833 E(ANGL)=42.096 | | E(DIHE)=2.913 E(IMPR)=0.687 E(VDW )=13.151 E(ELEC)=28.184 | | E(HARM)=24.121 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=1.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13950.514 E(kin)=1625.841 temperature=96.181 | | Etotal =-15576.356 grad(E)=14.097 E(BOND)=725.697 E(ANGL)=537.495 | | E(DIHE)=827.067 E(IMPR)=90.138 E(VDW )=830.398 E(ELEC)=-19131.405 | | E(HARM)=491.556 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=48.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=350.199 E(kin)=185.594 temperature=10.979 | | Etotal =264.382 grad(E)=1.850 E(BOND)=83.776 E(ANGL)=68.063 | | E(DIHE)=2.246 E(IMPR)=6.458 E(VDW )=23.832 E(ELEC)=97.381 | | E(HARM)=124.205 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.985 | | 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 550530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13978.417 E(kin)=1619.150 temperature=95.785 | | Etotal =-15597.567 grad(E)=14.542 E(BOND)=770.808 E(ANGL)=534.137 | | E(DIHE)=831.443 E(IMPR)=83.944 E(VDW )=841.059 E(ELEC)=-19233.161 | | E(HARM)=523.690 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=46.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13960.083 E(kin)=1700.106 temperature=100.574 | | Etotal =-15660.189 grad(E)=14.117 E(BOND)=716.281 E(ANGL)=536.016 | | E(DIHE)=833.555 E(IMPR)=88.520 E(VDW )=816.891 E(ELEC)=-19220.138 | | E(HARM)=515.489 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=49.228 | | 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)=17.586 E(kin)=67.250 temperature=3.978 | | Etotal =62.111 grad(E)=0.677 E(BOND)=56.997 E(ANGL)=25.573 | | E(DIHE)=1.069 E(IMPR)=2.342 E(VDW )=11.792 E(ELEC)=23.211 | | E(HARM)=11.921 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=1.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13952.906 E(kin)=1644.408 temperature=97.279 | | Etotal =-15597.314 grad(E)=14.102 E(BOND)=723.343 E(ANGL)=537.125 | | E(DIHE)=828.689 E(IMPR)=89.733 E(VDW )=827.022 E(ELEC)=-19153.589 | | E(HARM)=497.540 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=48.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.437 E(kin)=167.328 temperature=9.899 | | Etotal =233.892 grad(E)=1.638 E(BOND)=78.055 E(ANGL)=60.319 | | E(DIHE)=3.458 E(IMPR)=5.757 E(VDW )=22.248 E(ELEC)=93.398 | | E(HARM)=108.227 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=2.017 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51311 16.23440 -24.84657 velocity [A/ps] : 0.01461 -0.01712 -0.03485 ang. mom. [amu A/ps] : 48981.56080 78927.61242 -52900.03308 kin. ener. [Kcal/mol] : 0.58317 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51311 16.23440 -24.84657 velocity [A/ps] : 0.02273 0.01203 -0.02183 ang. mom. [amu A/ps] : 115611.40226 26569.68848 83504.23242 kin. ener. [Kcal/mol] : 0.38558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51311 16.23440 -24.84657 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12726.983 E(kin)=3394.274 temperature=200.797 | | Etotal =-16121.256 grad(E)=14.311 E(BOND)=770.808 E(ANGL)=534.137 | | E(DIHE)=831.443 E(IMPR)=83.944 E(VDW )=841.059 E(ELEC)=-19233.161 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=46.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10502.516 E(kin)=3192.346 temperature=188.851 | | Etotal =-13694.862 grad(E)=23.457 E(BOND)=1445.672 E(ANGL)=985.515 | | E(DIHE)=823.084 E(IMPR)=111.501 E(VDW )=748.639 E(ELEC)=-18885.531 | | E(HARM)=1019.176 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=50.538 | | 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)=-11362.405 E(kin)=3017.678 temperature=178.518 | | Etotal =-14380.083 grad(E)=21.336 E(BOND)=1204.911 E(ANGL)=869.672 | | E(DIHE)=827.890 E(IMPR)=97.647 E(VDW )=865.253 E(ELEC)=-19110.232 | | E(HARM)=805.652 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=52.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=720.948 E(kin)=216.485 temperature=12.807 | | Etotal =596.420 grad(E)=1.874 E(BOND)=122.895 E(ANGL)=102.825 | | E(DIHE)=3.528 E(IMPR)=6.493 E(VDW )=70.439 E(ELEC)=139.705 | | E(HARM)=351.870 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10609.734 E(kin)=3367.688 temperature=199.224 | | Etotal =-13977.422 grad(E)=23.801 E(BOND)=1305.737 E(ANGL)=1030.900 | | E(DIHE)=818.695 E(IMPR)=106.208 E(VDW )=940.462 E(ELEC)=-19145.603 | | E(HARM)=896.240 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=56.427 | | 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)=-10518.243 E(kin)=3405.072 temperature=201.435 | | Etotal =-13923.315 grad(E)=22.839 E(BOND)=1315.974 E(ANGL)=976.423 | | E(DIHE)=820.057 E(IMPR)=111.626 E(VDW )=854.506 E(ELEC)=-19009.195 | | E(HARM)=946.908 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=51.909 | | 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)=41.884 E(kin)=115.271 temperature=6.819 | | Etotal =123.071 grad(E)=1.037 E(BOND)=83.228 E(ANGL)=67.669 | | E(DIHE)=2.527 E(IMPR)=1.984 E(VDW )=52.777 E(ELEC)=81.391 | | E(HARM)=27.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10940.324 E(kin)=3211.375 temperature=189.977 | | Etotal =-14151.699 grad(E)=22.087 E(BOND)=1260.443 E(ANGL)=923.048 | | E(DIHE)=823.974 E(IMPR)=104.637 E(VDW )=859.880 E(ELEC)=-19059.714 | | E(HARM)=876.280 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=52.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=662.505 E(kin)=259.990 temperature=15.380 | | Etotal =487.433 grad(E)=1.690 E(BOND)=118.738 E(ANGL)=102.103 | | E(DIHE)=4.976 E(IMPR)=8.480 E(VDW )=62.469 E(ELEC)=124.992 | | E(HARM)=259.344 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=2.609 | | 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 551717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10576.074 E(kin)=3387.988 temperature=200.425 | | Etotal =-13964.063 grad(E)=22.579 E(BOND)=1328.207 E(ANGL)=923.658 | | E(DIHE)=831.733 E(IMPR)=98.800 E(VDW )=825.112 E(ELEC)=-18951.507 | | E(HARM)=922.440 E(CDIH)=6.545 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10605.428 E(kin)=3374.758 temperature=199.642 | | Etotal =-13980.187 grad(E)=22.642 E(BOND)=1301.845 E(ANGL)=940.068 | | E(DIHE)=824.796 E(IMPR)=99.992 E(VDW )=883.628 E(ELEC)=-18996.298 | | E(HARM)=903.019 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=54.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.797 E(kin)=100.605 temperature=5.952 | | Etotal =100.794 grad(E)=0.925 E(BOND)=71.184 E(ANGL)=51.592 | | E(DIHE)=3.784 E(IMPR)=3.554 E(VDW )=44.482 E(ELEC)=61.465 | | E(HARM)=20.992 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10828.692 E(kin)=3265.836 temperature=193.199 | | Etotal =-14094.528 grad(E)=22.272 E(BOND)=1274.243 E(ANGL)=928.721 | | E(DIHE)=824.248 E(IMPR)=103.089 E(VDW )=867.796 E(ELEC)=-19038.575 | | E(HARM)=885.193 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=52.969 | | 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 150 steps ----------------------- | E(kin)+E(total)=563.696 E(kin)=233.172 temperature=13.794 | | Etotal =410.265 grad(E)=1.503 E(BOND)=107.094 E(ANGL)=88.891 | | E(DIHE)=4.629 E(IMPR)=7.546 E(VDW )=58.194 E(ELEC)=112.109 | | E(HARM)=212.474 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=3.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10627.854 E(kin)=3458.853 temperature=204.617 | | Etotal =-14086.708 grad(E)=21.921 E(BOND)=1282.734 E(ANGL)=873.856 | | E(DIHE)=834.379 E(IMPR)=100.186 E(VDW )=883.037 E(ELEC)=-18971.352 | | E(HARM)=848.934 E(CDIH)=9.770 E(NCS )=0.000 E(NOE )=51.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10600.032 E(kin)=3391.453 temperature=200.630 | | Etotal =-13991.485 grad(E)=22.627 E(BOND)=1300.010 E(ANGL)=932.599 | | E(DIHE)=835.434 E(IMPR)=98.237 E(VDW )=857.605 E(ELEC)=-18963.387 | | E(HARM)=885.259 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=55.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.567 E(kin)=71.956 temperature=4.257 | | Etotal =70.968 grad(E)=0.630 E(BOND)=68.652 E(ANGL)=39.086 | | E(DIHE)=1.261 E(IMPR)=2.514 E(VDW )=25.743 E(ELEC)=41.217 | | E(HARM)=25.454 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10771.527 E(kin)=3297.240 temperature=195.056 | | Etotal =-14068.767 grad(E)=22.361 E(BOND)=1280.685 E(ANGL)=929.691 | | E(DIHE)=827.044 E(IMPR)=101.876 E(VDW )=865.248 E(ELEC)=-19019.778 | | E(HARM)=885.209 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=53.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=498.184 E(kin)=212.203 temperature=12.553 | | Etotal =359.844 grad(E)=1.348 E(BOND)=99.522 E(ANGL)=79.442 | | E(DIHE)=6.319 E(IMPR)=6.978 E(VDW )=52.202 E(ELEC)=104.456 | | E(HARM)=184.448 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51063 16.23253 -24.84722 velocity [A/ps] : 0.00179 0.04985 -0.00271 ang. mom. [amu A/ps] : -83885.22742 536.52436 74466.21614 kin. ener. [Kcal/mol] : 0.84571 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51063 16.23253 -24.84722 velocity [A/ps] : 0.00566 0.01421 0.01856 ang. mom. [amu A/ps] : 133866.49889 361750.75642 180004.75394 kin. ener. [Kcal/mol] : 0.19598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51063 16.23253 -24.84722 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9863.633 E(kin)=5072.009 temperature=300.047 | | Etotal =-14935.642 grad(E)=21.541 E(BOND)=1282.734 E(ANGL)=873.856 | | E(DIHE)=834.379 E(IMPR)=100.186 E(VDW )=883.037 E(ELEC)=-18971.352 | | E(HARM)=0.000 E(CDIH)=9.770 E(NCS )=0.000 E(NOE )=51.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7017.261 E(kin)=4858.335 temperature=287.407 | | Etotal =-11875.596 grad(E)=29.337 E(BOND)=2049.005 E(ANGL)=1391.215 | | E(DIHE)=829.703 E(IMPR)=125.196 E(VDW )=814.106 E(ELEC)=-18562.646 | | E(HARM)=1405.555 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=62.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8181.426 E(kin)=4604.027 temperature=272.363 | | Etotal =-12785.453 grad(E)=27.190 E(BOND)=1757.864 E(ANGL)=1249.520 | | E(DIHE)=830.876 E(IMPR)=111.162 E(VDW )=883.107 E(ELEC)=-18773.022 | | E(HARM)=1084.863 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=60.018 | | 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)=923.455 E(kin)=237.969 temperature=14.078 | | Etotal =789.342 grad(E)=1.687 E(BOND)=149.576 E(ANGL)=114.908 | | E(DIHE)=2.886 E(IMPR)=5.195 E(VDW )=63.182 E(ELEC)=170.015 | | E(HARM)=471.651 E(CDIH)=3.064 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 | ------------------------------------------------------------------------------- NBONDS: found 552144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7073.816 E(kin)=5083.945 temperature=300.753 | | Etotal =-12157.762 grad(E)=29.456 E(BOND)=1953.928 E(ANGL)=1431.878 | | E(DIHE)=825.692 E(IMPR)=114.572 E(VDW )=959.033 E(ELEC)=-18758.976 | | E(HARM)=1241.485 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=61.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7016.048 E(kin)=5087.571 temperature=300.968 | | Etotal =-12103.619 grad(E)=28.868 E(BOND)=1921.433 E(ANGL)=1353.621 | | E(DIHE)=829.603 E(IMPR)=117.767 E(VDW )=859.633 E(ELEC)=-18568.170 | | E(HARM)=1313.417 E(CDIH)=10.706 E(NCS )=0.000 E(NOE )=58.372 | | 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)=29.683 E(kin)=95.521 temperature=5.651 | | Etotal =99.282 grad(E)=0.706 E(BOND)=82.859 E(ANGL)=66.412 | | E(DIHE)=3.663 E(IMPR)=3.001 E(VDW )=57.849 E(ELEC)=78.093 | | E(HARM)=32.958 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7598.737 E(kin)=4845.799 temperature=286.665 | | Etotal =-12444.536 grad(E)=28.029 E(BOND)=1839.649 E(ANGL)=1301.570 | | E(DIHE)=830.239 E(IMPR)=114.465 E(VDW )=871.370 E(ELEC)=-18670.596 | | E(HARM)=1199.140 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=59.195 | | 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 100 steps ----------------------- | E(kin)+E(total)=875.415 E(kin)=302.210 temperature=17.878 | | Etotal =657.787 grad(E)=1.541 E(BOND)=145.972 E(ANGL)=107.315 | | E(DIHE)=3.358 E(IMPR)=5.376 E(VDW )=61.701 E(ELEC)=167.311 | | E(HARM)=353.312 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.702 | | 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 551996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7120.599 E(kin)=5040.377 temperature=298.176 | | Etotal =-12160.976 grad(E)=28.892 E(BOND)=1942.988 E(ANGL)=1360.500 | | E(DIHE)=840.065 E(IMPR)=123.860 E(VDW )=842.419 E(ELEC)=-18653.992 | | E(HARM)=1304.837 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=62.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7146.207 E(kin)=5076.774 temperature=300.329 | | Etotal =-12222.981 grad(E)=28.639 E(BOND)=1896.581 E(ANGL)=1355.610 | | E(DIHE)=834.719 E(IMPR)=117.033 E(VDW )=875.421 E(ELEC)=-18635.716 | | E(HARM)=1261.720 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=61.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.228 E(kin)=83.586 temperature=4.945 | | Etotal =81.818 grad(E)=0.634 E(BOND)=63.452 E(ANGL)=54.855 | | E(DIHE)=5.974 E(IMPR)=3.711 E(VDW )=39.811 E(ELEC)=50.552 | | E(HARM)=33.549 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=8.224 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7447.894 E(kin)=4922.791 temperature=291.220 | | Etotal =-12370.684 grad(E)=28.232 E(BOND)=1858.626 E(ANGL)=1319.583 | | E(DIHE)=831.733 E(IMPR)=115.321 E(VDW )=872.720 E(ELEC)=-18658.969 | | E(HARM)=1220.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=746.082 E(kin)=273.992 temperature=16.209 | | Etotal =549.177 grad(E)=1.342 E(BOND)=127.545 E(ANGL)=96.590 | | E(DIHE)=4.886 E(IMPR)=5.033 E(VDW )=55.407 E(ELEC)=140.656 | | E(HARM)=290.629 E(CDIH)=2.820 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 551420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7237.147 E(kin)=5250.882 temperature=310.629 | | Etotal =-12488.030 grad(E)=27.552 E(BOND)=1800.609 E(ANGL)=1239.330 | | E(DIHE)=855.613 E(IMPR)=109.065 E(VDW )=872.738 E(ELEC)=-18645.537 | | E(HARM)=1201.935 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=68.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7179.471 E(kin)=5095.334 temperature=301.427 | | Etotal =-12274.804 grad(E)=28.542 E(BOND)=1888.757 E(ANGL)=1341.150 | | E(DIHE)=852.607 E(IMPR)=116.243 E(VDW )=858.113 E(ELEC)=-18657.895 | | E(HARM)=1252.470 E(CDIH)=10.164 E(NCS )=0.000 E(NOE )=63.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.296 E(kin)=79.373 temperature=4.696 | | Etotal =83.160 grad(E)=0.598 E(BOND)=70.201 E(ANGL)=48.018 | | E(DIHE)=4.981 E(IMPR)=5.092 E(VDW )=14.583 E(ELEC)=48.333 | | E(HARM)=31.691 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=4.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7380.788 E(kin)=4965.926 temperature=293.772 | | Etotal =-12346.714 grad(E)=28.310 E(BOND)=1866.159 E(ANGL)=1324.975 | | E(DIHE)=836.951 E(IMPR)=115.551 E(VDW )=869.069 E(ELEC)=-18658.701 | | E(HARM)=1228.118 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=60.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=656.683 E(kin)=251.914 temperature=14.903 | | Etotal =479.217 grad(E)=1.207 E(BOND)=116.632 E(ANGL)=87.526 | | E(DIHE)=10.286 E(IMPR)=5.063 E(VDW )=48.945 E(ELEC)=124.187 | | E(HARM)=252.582 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=6.030 | | 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] : 6.51238 16.23528 -24.84606 velocity [A/ps] : -0.02416 -0.01839 -0.02006 ang. mom. [amu A/ps] : 25162.98641 25981.42622 -52235.71065 kin. ener. [Kcal/mol] : 0.44878 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51238 16.23528 -24.84606 velocity [A/ps] : 0.00518 0.00162 -0.01297 ang. mom. [amu A/ps] : -13898.09554 -34079.06599-395000.16411 kin. ener. [Kcal/mol] : 0.06697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51238 16.23528 -24.84606 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6977.987 E(kin)=6711.977 temperature=397.063 | | Etotal =-13689.964 grad(E)=27.017 E(BOND)=1800.609 E(ANGL)=1239.330 | | E(DIHE)=855.613 E(IMPR)=109.065 E(VDW )=872.738 E(ELEC)=-18645.537 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=68.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3560.319 E(kin)=6580.684 temperature=389.297 | | Etotal =-10141.003 grad(E)=34.485 E(BOND)=2633.336 E(ANGL)=1741.825 | | E(DIHE)=845.380 E(IMPR)=131.752 E(VDW )=697.254 E(ELEC)=-18065.295 | | E(HARM)=1781.794 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=83.094 | | 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)=-4995.223 E(kin)=6203.128 temperature=366.961 | | Etotal =-11198.351 grad(E)=32.334 E(BOND)=2306.861 E(ANGL)=1627.297 | | E(DIHE)=850.145 E(IMPR)=122.758 E(VDW )=863.889 E(ELEC)=-18426.396 | | E(HARM)=1374.087 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=70.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1123.549 E(kin)=267.867 temperature=15.846 | | Etotal =980.484 grad(E)=1.725 E(BOND)=177.367 E(ANGL)=137.598 | | E(DIHE)=5.413 E(IMPR)=8.054 E(VDW )=96.959 E(ELEC)=225.146 | | E(HARM)=608.976 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3580.663 E(kin)=6684.272 temperature=395.425 | | Etotal =-10264.935 grad(E)=35.200 E(BOND)=2577.736 E(ANGL)=1860.698 | | E(DIHE)=838.696 E(IMPR)=126.953 E(VDW )=966.058 E(ELEC)=-18384.096 | | E(HARM)=1669.860 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=66.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.617 E(kin)=6769.117 temperature=400.444 | | Etotal =-10318.734 grad(E)=34.211 E(BOND)=2527.998 E(ANGL)=1786.251 | | E(DIHE)=837.584 E(IMPR)=133.754 E(VDW )=815.092 E(ELEC)=-18135.876 | | E(HARM)=1634.062 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=69.371 | | 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)=37.152 E(kin)=105.745 temperature=6.256 | | Etotal =110.331 grad(E)=0.756 E(BOND)=93.876 E(ANGL)=69.707 | | E(DIHE)=4.221 E(IMPR)=5.215 E(VDW )=81.964 E(ELEC)=133.177 | | E(HARM)=37.966 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4272.420 E(kin)=6486.123 temperature=383.703 | | Etotal =-10758.543 grad(E)=33.272 E(BOND)=2417.429 E(ANGL)=1706.774 | | E(DIHE)=843.865 E(IMPR)=128.256 E(VDW )=839.490 E(ELEC)=-18281.136 | | E(HARM)=1504.074 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=70.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1074.391 E(kin)=348.645 temperature=20.625 | | Etotal =824.738 grad(E)=1.629 E(BOND)=179.892 E(ANGL)=134.955 | | E(DIHE)=7.937 E(IMPR)=8.733 E(VDW )=93.032 E(ELEC)=235.189 | | E(HARM)=450.603 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3637.698 E(kin)=6728.643 temperature=398.049 | | Etotal =-10366.341 grad(E)=33.993 E(BOND)=2507.872 E(ANGL)=1763.297 | | E(DIHE)=852.142 E(IMPR)=133.974 E(VDW )=877.023 E(ELEC)=-18222.103 | | E(HARM)=1636.897 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=69.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3636.409 E(kin)=6769.910 temperature=400.491 | | Etotal =-10406.319 grad(E)=33.977 E(BOND)=2498.939 E(ANGL)=1770.904 | | E(DIHE)=843.951 E(IMPR)=126.804 E(VDW )=889.244 E(ELEC)=-18237.046 | | E(HARM)=1618.301 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=68.584 | | 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)=24.872 E(kin)=97.628 temperature=5.775 | | Etotal =96.970 grad(E)=0.746 E(BOND)=77.630 E(ANGL)=65.769 | | E(DIHE)=4.521 E(IMPR)=4.087 E(VDW )=39.145 E(ELEC)=73.543 | | E(HARM)=20.533 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4060.416 E(kin)=6580.718 temperature=389.299 | | Etotal =-10641.135 grad(E)=33.507 E(BOND)=2444.599 E(ANGL)=1728.151 | | E(DIHE)=843.893 E(IMPR)=127.772 E(VDW )=856.075 E(ELEC)=-18266.439 | | E(HARM)=1542.150 E(CDIH)=13.077 E(NCS )=0.000 E(NOE )=69.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=927.168 E(kin)=319.545 temperature=18.903 | | Etotal =695.820 grad(E)=1.437 E(BOND)=158.302 E(ANGL)=120.406 | | E(DIHE)=6.987 E(IMPR)=7.542 E(VDW )=82.648 E(ELEC)=197.764 | | E(HARM)=372.024 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3779.773 E(kin)=6985.161 temperature=413.224 | | Etotal =-10764.934 grad(E)=32.784 E(BOND)=2357.047 E(ANGL)=1705.081 | | E(DIHE)=863.110 E(IMPR)=126.353 E(VDW )=798.241 E(ELEC)=-18216.630 | | E(HARM)=1520.031 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=70.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.770 E(kin)=6791.303 temperature=401.756 | | Etotal =-10468.073 grad(E)=33.879 E(BOND)=2486.867 E(ANGL)=1776.060 | | E(DIHE)=853.795 E(IMPR)=129.819 E(VDW )=814.086 E(ELEC)=-18231.247 | | E(HARM)=1618.019 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=71.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.193 E(kin)=76.415 temperature=4.521 | | Etotal =93.700 grad(E)=0.606 E(BOND)=76.242 E(ANGL)=52.853 | | E(DIHE)=4.686 E(IMPR)=2.740 E(VDW )=22.795 E(ELEC)=54.834 | | E(HARM)=50.600 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3964.505 E(kin)=6633.365 temperature=392.413 | | Etotal =-10597.869 grad(E)=33.600 E(BOND)=2455.166 E(ANGL)=1740.128 | | E(DIHE)=846.369 E(IMPR)=128.283 E(VDW )=845.578 E(ELEC)=-18257.641 | | E(HARM)=1561.117 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=70.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=820.104 E(kin)=293.865 temperature=17.384 | | Etotal =609.044 grad(E)=1.291 E(BOND)=143.467 E(ANGL)=109.553 | | E(DIHE)=7.777 E(IMPR)=6.732 E(VDW )=74.723 E(ELEC)=174.118 | | E(HARM)=324.840 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=7.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51575 16.23550 -24.84238 velocity [A/ps] : 0.02681 0.02213 0.00764 ang. mom. [amu A/ps] :-202025.92669 -73555.21785-201170.20220 kin. ener. [Kcal/mol] : 0.42936 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51575 16.23550 -24.84238 velocity [A/ps] : -0.01803 -0.02394 -0.01924 ang. mom. [amu A/ps] : 103948.62365-109035.45268 67620.05806 kin. ener. [Kcal/mol] : 0.42978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51575 16.23550 -24.84238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3906.804 E(kin)=8378.161 temperature=495.631 | | Etotal =-12284.965 grad(E)=32.267 E(BOND)=2357.047 E(ANGL)=1705.081 | | E(DIHE)=863.110 E(IMPR)=126.353 E(VDW )=798.241 E(ELEC)=-18216.630 | | E(HARM)=0.000 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=70.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-74.857 E(kin)=8216.906 temperature=486.091 | | Etotal =-8291.764 grad(E)=39.116 E(BOND)=3176.706 E(ANGL)=2189.399 | | E(DIHE)=847.150 E(IMPR)=154.960 E(VDW )=674.928 E(ELEC)=-17663.050 | | E(HARM)=2217.277 E(CDIH)=26.893 E(NCS )=0.000 E(NOE )=83.973 | | 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)=-1752.008 E(kin)=7823.114 temperature=462.796 | | Etotal =-9575.122 grad(E)=36.769 E(BOND)=2873.900 E(ANGL)=2038.359 | | E(DIHE)=857.032 E(IMPR)=138.171 E(VDW )=830.549 E(ELEC)=-18058.500 | | E(HARM)=1659.368 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=69.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1279.977 E(kin)=289.659 temperature=17.135 | | Etotal =1157.001 grad(E)=1.628 E(BOND)=201.950 E(ANGL)=146.687 | | E(DIHE)=4.340 E(IMPR)=11.976 E(VDW )=104.706 E(ELEC)=222.120 | | E(HARM)=736.985 E(CDIH)=5.224 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 553574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-99.933 E(kin)=8444.383 temperature=499.548 | | Etotal =-8544.316 grad(E)=39.244 E(BOND)=3188.683 E(ANGL)=2276.260 | | E(DIHE)=852.502 E(IMPR)=146.587 E(VDW )=864.370 E(ELEC)=-17997.771 | | E(HARM)=2030.440 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=76.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21.326 E(kin)=8462.808 temperature=500.638 | | Etotal =-8484.134 grad(E)=38.708 E(BOND)=3137.835 E(ANGL)=2246.909 | | E(DIHE)=855.754 E(IMPR)=154.314 E(VDW )=740.309 E(ELEC)=-17736.036 | | E(HARM)=2023.436 E(CDIH)=19.208 E(NCS )=0.000 E(NOE )=74.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.882 E(kin)=99.352 temperature=5.877 | | Etotal =111.079 grad(E)=0.567 E(BOND)=78.495 E(ANGL)=62.170 | | E(DIHE)=6.163 E(IMPR)=5.400 E(VDW )=58.274 E(ELEC)=89.580 | | E(HARM)=68.835 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=11.505 | | 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)=-886.667 E(kin)=8142.961 temperature=481.717 | | Etotal =-9029.628 grad(E)=37.738 E(BOND)=3005.867 E(ANGL)=2142.634 | | E(DIHE)=856.393 E(IMPR)=146.243 E(VDW )=785.429 E(ELEC)=-17897.268 | | E(HARM)=1841.402 E(CDIH)=17.785 E(NCS )=0.000 E(NOE )=71.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1252.631 E(kin)=386.249 temperature=22.850 | | Etotal =986.437 grad(E)=1.558 E(BOND)=202.208 E(ANGL)=153.507 | | E(DIHE)=5.369 E(IMPR)=12.306 E(VDW )=95.997 E(ELEC)=233.831 | | E(HARM)=554.147 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=10.304 | | 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 552704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-219.978 E(kin)=8420.776 temperature=498.152 | | Etotal =-8640.755 grad(E)=38.538 E(BOND)=3064.708 E(ANGL)=2228.271 | | E(DIHE)=870.626 E(IMPR)=146.128 E(VDW )=764.607 E(ELEC)=-17734.779 | | E(HARM)=1913.900 E(CDIH)=24.077 E(NCS )=0.000 E(NOE )=81.707 | | 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)=-227.299 E(kin)=8470.372 temperature=501.086 | | Etotal =-8697.671 grad(E)=38.483 E(BOND)=3099.836 E(ANGL)=2185.898 | | E(DIHE)=859.742 E(IMPR)=140.802 E(VDW )=832.195 E(ELEC)=-17857.361 | | E(HARM)=1943.742 E(CDIH)=19.905 E(NCS )=0.000 E(NOE )=77.569 | | 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)=43.236 E(kin)=75.111 temperature=4.443 | | Etotal =66.892 grad(E)=0.383 E(BOND)=53.485 E(ANGL)=42.608 | | E(DIHE)=4.019 E(IMPR)=2.353 E(VDW )=33.608 E(ELEC)=92.473 | | E(HARM)=39.754 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-666.878 E(kin)=8252.098 temperature=488.173 | | Etotal =-8918.976 grad(E)=37.987 E(BOND)=3037.190 E(ANGL)=2157.055 | | E(DIHE)=857.509 E(IMPR)=144.429 E(VDW )=801.018 E(ELEC)=-17883.966 | | E(HARM)=1875.515 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=73.781 | | 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 150 steps ----------------------- | E(kin)+E(total)=1069.249 E(kin)=353.782 temperature=20.929 | | Etotal =821.392 grad(E)=1.338 E(BOND)=173.708 E(ANGL)=129.347 | | E(DIHE)=5.205 E(IMPR)=10.459 E(VDW )=83.703 E(ELEC)=199.137 | | E(HARM)=455.602 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=9.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-210.168 E(kin)=8512.846 temperature=503.598 | | Etotal =-8723.014 grad(E)=38.164 E(BOND)=3079.257 E(ANGL)=2178.941 | | E(DIHE)=870.052 E(IMPR)=141.570 E(VDW )=815.550 E(ELEC)=-17793.046 | | E(HARM)=1884.464 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=81.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-208.483 E(kin)=8451.236 temperature=499.954 | | Etotal =-8659.719 grad(E)=38.463 E(BOND)=3092.456 E(ANGL)=2207.206 | | E(DIHE)=868.570 E(IMPR)=144.075 E(VDW )=793.497 E(ELEC)=-17797.224 | | E(HARM)=1939.966 E(CDIH)=17.306 E(NCS )=0.000 E(NOE )=74.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.364 E(kin)=59.408 temperature=3.514 | | Etotal =57.725 grad(E)=0.248 E(BOND)=71.733 E(ANGL)=38.529 | | E(DIHE)=6.648 E(IMPR)=3.074 E(VDW )=15.327 E(ELEC)=45.901 | | E(HARM)=32.095 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=10.886 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-552.279 E(kin)=8301.882 temperature=491.118 | | Etotal =-8854.161 grad(E)=38.106 E(BOND)=3051.007 E(ANGL)=2169.593 | | E(DIHE)=860.275 E(IMPR)=144.341 E(VDW )=799.138 E(ELEC)=-17862.280 | | E(HARM)=1891.628 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=73.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=947.063 E(kin)=319.670 temperature=18.911 | | Etotal =720.728 grad(E)=1.183 E(BOND)=156.492 E(ANGL)=115.718 | | E(DIHE)=7.370 E(IMPR)=9.188 E(VDW )=72.965 E(ELEC)=177.986 | | E(HARM)=395.874 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=10.026 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.03166 -0.01800 -0.03351 ang. mom. [amu A/ps] : 114032.03449-110916.37948-243316.38433 kin. ener. [Kcal/mol] : 0.83002 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.01981 -0.01453 -0.00652 ang. mom. [amu A/ps] : -86821.12716 -93214.16734 -38573.72405 kin. ener. [Kcal/mol] : 0.21894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 552721 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)=-308.223 E(kin)=8559.152 temperature=506.338 | | Etotal =-8867.375 grad(E)=37.698 E(BOND)=3079.257 E(ANGL)=2178.941 | | E(DIHE)=2610.155 E(IMPR)=141.570 E(VDW )=815.550 E(ELEC)=-17793.046 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=81.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-392.513 E(kin)=8521.504 temperature=504.111 | | Etotal =-8914.017 grad(E)=37.657 E(BOND)=2918.087 E(ANGL)=2340.235 | | E(DIHE)=2133.198 E(IMPR)=155.295 E(VDW )=642.285 E(ELEC)=-17239.173 | | E(HARM)=0.000 E(CDIH)=31.012 E(NCS )=0.000 E(NOE )=105.043 | | 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)=-356.488 E(kin)=8462.341 temperature=500.611 | | Etotal =-8818.829 grad(E)=37.368 E(BOND)=2967.521 E(ANGL)=2307.412 | | E(DIHE)=2353.137 E(IMPR)=153.820 E(VDW )=834.412 E(ELEC)=-17544.247 | | E(HARM)=0.000 E(CDIH)=22.556 E(NCS )=0.000 E(NOE )=86.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.125 E(kin)=100.286 temperature=5.933 | | Etotal =105.473 grad(E)=0.214 E(BOND)=67.089 E(ANGL)=57.393 | | E(DIHE)=124.108 E(IMPR)=5.984 E(VDW )=113.864 E(ELEC)=182.216 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=10.413 | | 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 554339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-933.027 E(kin)=8435.939 temperature=499.049 | | Etotal =-9368.966 grad(E)=37.146 E(BOND)=2895.921 E(ANGL)=2350.063 | | E(DIHE)=1985.367 E(IMPR)=186.332 E(VDW )=569.809 E(ELEC)=-17468.095 | | E(HARM)=0.000 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=95.353 | | 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)=-745.753 E(kin)=8516.016 temperature=503.786 | | Etotal =-9261.770 grad(E)=36.933 E(BOND)=2887.094 E(ANGL)=2329.908 | | E(DIHE)=2044.749 E(IMPR)=171.570 E(VDW )=587.969 E(ELEC)=-17409.585 | | E(HARM)=0.000 E(CDIH)=22.034 E(NCS )=0.000 E(NOE )=104.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.280 E(kin)=67.502 temperature=3.993 | | Etotal =145.873 grad(E)=0.366 E(BOND)=65.160 E(ANGL)=48.083 | | E(DIHE)=46.531 E(IMPR)=6.113 E(VDW )=38.244 E(ELEC)=60.050 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=12.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-551.121 E(kin)=8489.179 temperature=502.198 | | Etotal =-9040.300 grad(E)=37.151 E(BOND)=2927.308 E(ANGL)=2318.660 | | E(DIHE)=2198.943 E(IMPR)=162.695 E(VDW )=711.190 E(ELEC)=-17476.916 | | E(HARM)=0.000 E(CDIH)=22.295 E(NCS )=0.000 E(NOE )=95.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.828 E(kin)=89.594 temperature=5.300 | | Etotal =255.443 grad(E)=0.370 E(BOND)=77.398 E(ANGL)=54.124 | | E(DIHE)=180.443 E(IMPR)=10.740 E(VDW )=149.657 E(ELEC)=151.452 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=14.610 | | 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 557629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1171.547 E(kin)=8595.835 temperature=508.508 | | Etotal =-9767.381 grad(E)=36.353 E(BOND)=2713.788 E(ANGL)=2345.595 | | E(DIHE)=1963.261 E(IMPR)=197.874 E(VDW )=630.715 E(ELEC)=-17753.543 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=118.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1104.299 E(kin)=8484.873 temperature=501.943 | | Etotal =-9589.172 grad(E)=36.564 E(BOND)=2821.089 E(ANGL)=2359.321 | | E(DIHE)=1982.127 E(IMPR)=184.910 E(VDW )=571.650 E(ELEC)=-17641.331 | | E(HARM)=0.000 E(CDIH)=23.333 E(NCS )=0.000 E(NOE )=109.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.666 E(kin)=73.191 temperature=4.330 | | Etotal =89.440 grad(E)=0.333 E(BOND)=61.953 E(ANGL)=40.593 | | E(DIHE)=11.374 E(IMPR)=5.348 E(VDW )=33.346 E(ELEC)=66.825 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=7.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-735.514 E(kin)=8487.743 temperature=502.113 | | Etotal =-9223.257 grad(E)=36.955 E(BOND)=2891.901 E(ANGL)=2332.214 | | E(DIHE)=2126.671 E(IMPR)=170.100 E(VDW )=664.677 E(ELEC)=-17531.721 | | E(HARM)=0.000 E(CDIH)=22.641 E(NCS )=0.000 E(NOE )=100.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=324.779 E(kin)=84.506 temperature=4.999 | | Etotal =336.324 grad(E)=0.453 E(BOND)=88.206 E(ANGL)=53.569 | | E(DIHE)=179.433 E(IMPR)=14.004 E(VDW )=140.104 E(ELEC)=150.956 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=14.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1445.042 E(kin)=8420.730 temperature=498.149 | | Etotal =-9865.772 grad(E)=36.253 E(BOND)=2793.916 E(ANGL)=2436.346 | | E(DIHE)=1943.193 E(IMPR)=212.617 E(VDW )=707.462 E(ELEC)=-18072.948 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=99.298 | | 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)=-1322.265 E(kin)=8482.210 temperature=501.786 | | Etotal =-9804.475 grad(E)=36.319 E(BOND)=2791.065 E(ANGL)=2404.140 | | E(DIHE)=1961.808 E(IMPR)=206.813 E(VDW )=601.858 E(ELEC)=-17901.170 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=110.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.700 E(kin)=57.333 temperature=3.392 | | Etotal =85.873 grad(E)=0.339 E(BOND)=61.652 E(ANGL)=48.032 | | E(DIHE)=16.038 E(IMPR)=3.939 E(VDW )=53.803 E(ELEC)=106.546 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=9.588 | | 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)=-882.201 E(kin)=8486.360 temperature=502.031 | | Etotal =-9368.562 grad(E)=36.796 E(BOND)=2866.692 E(ANGL)=2350.195 | | E(DIHE)=2085.455 E(IMPR)=179.278 E(VDW )=648.972 E(ELEC)=-17624.083 | | E(HARM)=0.000 E(CDIH)=22.074 E(NCS )=0.000 E(NOE )=102.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=380.493 E(kin)=78.635 temperature=4.652 | | Etotal =387.323 grad(E)=0.508 E(BOND)=93.230 E(ANGL)=60.820 | | E(DIHE)=171.195 E(IMPR)=20.092 E(VDW )=127.222 E(ELEC)=213.357 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=14.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1521.961 E(kin)=8557.911 temperature=506.264 | | Etotal =-10079.873 grad(E)=35.761 E(BOND)=2716.221 E(ANGL)=2419.724 | | E(DIHE)=1933.956 E(IMPR)=207.904 E(VDW )=619.096 E(ELEC)=-18098.689 | | E(HARM)=0.000 E(CDIH)=24.785 E(NCS )=0.000 E(NOE )=97.130 | | 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)=-1432.296 E(kin)=8462.980 temperature=500.648 | | Etotal =-9895.276 grad(E)=36.201 E(BOND)=2781.053 E(ANGL)=2428.591 | | E(DIHE)=1939.339 E(IMPR)=215.445 E(VDW )=636.481 E(ELEC)=-18020.019 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=103.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.982 E(kin)=53.117 temperature=3.142 | | Etotal =73.853 grad(E)=0.219 E(BOND)=50.826 E(ANGL)=27.939 | | E(DIHE)=7.789 E(IMPR)=3.756 E(VDW )=34.453 E(ELEC)=61.928 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-992.220 E(kin)=8481.684 temperature=501.755 | | Etotal =-9473.904 grad(E)=36.677 E(BOND)=2849.564 E(ANGL)=2365.875 | | E(DIHE)=2056.232 E(IMPR)=186.512 E(VDW )=646.474 E(ELEC)=-17703.270 | | E(HARM)=0.000 E(CDIH)=21.678 E(NCS )=0.000 E(NOE )=103.032 | | 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 250 steps ----------------------- | E(kin)+E(total)=405.696 E(kin)=74.823 temperature=4.426 | | Etotal =406.810 grad(E)=0.522 E(BOND)=92.971 E(ANGL)=64.021 | | E(DIHE)=163.934 E(IMPR)=23.131 E(VDW )=114.938 E(ELEC)=249.532 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=13.317 | | 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 578469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1693.521 E(kin)=8409.747 temperature=497.499 | | Etotal =-10103.268 grad(E)=36.147 E(BOND)=2808.181 E(ANGL)=2405.047 | | E(DIHE)=1920.420 E(IMPR)=213.885 E(VDW )=645.172 E(ELEC)=-18204.330 | | E(HARM)=0.000 E(CDIH)=26.657 E(NCS )=0.000 E(NOE )=81.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1625.929 E(kin)=8470.974 temperature=501.121 | | Etotal =-10096.904 grad(E)=35.991 E(BOND)=2757.632 E(ANGL)=2418.495 | | E(DIHE)=1931.683 E(IMPR)=211.327 E(VDW )=626.914 E(ELEC)=-18165.806 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=102.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.784 E(kin)=58.071 temperature=3.435 | | Etotal =81.389 grad(E)=0.316 E(BOND)=59.179 E(ANGL)=32.596 | | E(DIHE)=6.915 E(IMPR)=6.732 E(VDW )=12.579 E(ELEC)=39.743 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1097.838 E(kin)=8479.899 temperature=501.649 | | Etotal =-9577.738 grad(E)=36.563 E(BOND)=2834.242 E(ANGL)=2374.645 | | E(DIHE)=2035.474 E(IMPR)=190.648 E(VDW )=643.214 E(ELEC)=-17780.360 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=102.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=440.013 E(kin)=72.411 temperature=4.284 | | Etotal =439.230 grad(E)=0.556 E(BOND)=94.660 E(ANGL)=63.065 | | E(DIHE)=156.709 E(IMPR)=23.215 E(VDW )=105.302 E(ELEC)=286.122 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=12.849 | | 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 588044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1799.155 E(kin)=8544.963 temperature=505.498 | | Etotal =-10344.117 grad(E)=35.690 E(BOND)=2721.293 E(ANGL)=2382.789 | | E(DIHE)=1904.164 E(IMPR)=199.901 E(VDW )=619.523 E(ELEC)=-18309.018 | | E(HARM)=0.000 E(CDIH)=26.234 E(NCS )=0.000 E(NOE )=110.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1730.564 E(kin)=8468.277 temperature=500.962 | | Etotal =-10198.841 grad(E)=35.882 E(BOND)=2738.235 E(ANGL)=2413.930 | | E(DIHE)=1915.014 E(IMPR)=203.895 E(VDW )=602.828 E(ELEC)=-18197.636 | | E(HARM)=0.000 E(CDIH)=24.408 E(NCS )=0.000 E(NOE )=100.485 | | 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)=31.900 E(kin)=44.130 temperature=2.611 | | Etotal =59.246 grad(E)=0.227 E(BOND)=49.671 E(ANGL)=29.235 | | E(DIHE)=6.552 E(IMPR)=8.794 E(VDW )=27.667 E(ELEC)=42.865 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=10.141 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1188.228 E(kin)=8478.239 temperature=501.551 | | Etotal =-9666.467 grad(E)=36.466 E(BOND)=2820.527 E(ANGL)=2380.257 | | E(DIHE)=2018.265 E(IMPR)=192.540 E(VDW )=637.444 E(ELEC)=-17839.971 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=102.594 | | 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 350 steps ----------------------- | E(kin)+E(total)=463.810 E(kin)=69.203 temperature=4.094 | | Etotal =461.629 grad(E)=0.574 E(BOND)=95.716 E(ANGL)=60.993 | | E(DIHE)=151.104 E(IMPR)=22.237 E(VDW )=99.063 E(ELEC)=302.909 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=12.527 | | 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 596310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2047.953 E(kin)=8477.978 temperature=501.536 | | Etotal =-10525.931 grad(E)=35.195 E(BOND)=2722.185 E(ANGL)=2328.057 | | E(DIHE)=1959.957 E(IMPR)=197.011 E(VDW )=566.793 E(ELEC)=-18407.250 | | E(HARM)=0.000 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=90.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1950.055 E(kin)=8480.662 temperature=501.694 | | Etotal =-10430.717 grad(E)=35.567 E(BOND)=2714.161 E(ANGL)=2346.201 | | E(DIHE)=1929.762 E(IMPR)=200.127 E(VDW )=557.746 E(ELEC)=-18298.372 | | E(HARM)=0.000 E(CDIH)=22.011 E(NCS )=0.000 E(NOE )=97.647 | | 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)=79.122 E(kin)=48.295 temperature=2.857 | | Etotal =85.651 grad(E)=0.296 E(BOND)=53.045 E(ANGL)=38.069 | | E(DIHE)=12.397 E(IMPR)=6.192 E(VDW )=38.607 E(ELEC)=61.063 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=10.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1283.456 E(kin)=8478.542 temperature=501.569 | | Etotal =-9761.998 grad(E)=36.353 E(BOND)=2807.231 E(ANGL)=2376.000 | | E(DIHE)=2007.202 E(IMPR)=193.488 E(VDW )=627.482 E(ELEC)=-17897.271 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=101.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=502.485 E(kin)=66.952 temperature=3.961 | | Etotal =501.262 grad(E)=0.622 E(BOND)=98.008 E(ANGL)=59.692 | | E(DIHE)=144.410 E(IMPR)=21.066 E(VDW )=97.303 E(ELEC)=322.077 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=12.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1981.859 E(kin)=8448.721 temperature=499.805 | | Etotal =-10430.580 grad(E)=35.402 E(BOND)=2782.658 E(ANGL)=2399.887 | | E(DIHE)=1928.420 E(IMPR)=216.379 E(VDW )=520.673 E(ELEC)=-18401.305 | | E(HARM)=0.000 E(CDIH)=23.541 E(NCS )=0.000 E(NOE )=99.166 | | 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)=-2011.058 E(kin)=8442.686 temperature=499.448 | | Etotal =-10453.743 grad(E)=35.534 E(BOND)=2707.739 E(ANGL)=2388.181 | | E(DIHE)=1953.410 E(IMPR)=203.398 E(VDW )=570.230 E(ELEC)=-18398.848 | | E(HARM)=0.000 E(CDIH)=19.709 E(NCS )=0.000 E(NOE )=102.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.799 E(kin)=31.877 temperature=1.886 | | Etotal =37.931 grad(E)=0.240 E(BOND)=41.919 E(ANGL)=36.947 | | E(DIHE)=11.813 E(IMPR)=7.210 E(VDW )=33.331 E(ELEC)=49.329 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=9.546 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1364.301 E(kin)=8474.558 temperature=501.333 | | Etotal =-9838.859 grad(E)=36.262 E(BOND)=2796.177 E(ANGL)=2377.353 | | E(DIHE)=2001.225 E(IMPR)=194.589 E(VDW )=621.121 E(ELEC)=-17953.002 | | E(HARM)=0.000 E(CDIH)=21.650 E(NCS )=0.000 E(NOE )=102.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=526.096 E(kin)=64.996 temperature=3.845 | | Etotal =520.352 grad(E)=0.646 E(BOND)=98.545 E(ANGL)=57.737 | | E(DIHE)=137.253 E(IMPR)=20.247 E(VDW )=94.144 E(ELEC)=342.528 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=12.100 | | 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 616511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2235.653 E(kin)=8445.487 temperature=499.614 | | Etotal =-10681.140 grad(E)=35.355 E(BOND)=2751.877 E(ANGL)=2413.909 | | E(DIHE)=1873.397 E(IMPR)=208.038 E(VDW )=601.693 E(ELEC)=-18625.425 | | E(HARM)=0.000 E(CDIH)=23.621 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.221 E(kin)=8483.358 temperature=501.854 | | Etotal =-10592.579 grad(E)=35.534 E(BOND)=2697.094 E(ANGL)=2406.883 | | E(DIHE)=1910.721 E(IMPR)=211.225 E(VDW )=535.445 E(ELEC)=-18475.436 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=99.297 | | 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)=73.961 E(kin)=49.487 temperature=2.928 | | Etotal =85.280 grad(E)=0.359 E(BOND)=48.093 E(ANGL)=40.366 | | E(DIHE)=13.400 E(IMPR)=6.968 E(VDW )=42.564 E(ELEC)=81.251 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=13.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1438.793 E(kin)=8475.438 temperature=501.385 | | Etotal =-9914.231 grad(E)=36.189 E(BOND)=2786.268 E(ANGL)=2380.306 | | E(DIHE)=1992.175 E(IMPR)=196.253 E(VDW )=612.553 E(ELEC)=-18005.245 | | E(HARM)=0.000 E(CDIH)=21.705 E(NCS )=0.000 E(NOE )=101.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=547.346 E(kin)=63.670 temperature=3.767 | | Etotal =543.641 grad(E)=0.660 E(BOND)=99.272 E(ANGL)=56.935 | | E(DIHE)=133.078 E(IMPR)=19.968 E(VDW )=93.907 E(ELEC)=361.687 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=12.274 | | 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 625261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2347.933 E(kin)=8451.113 temperature=499.946 | | Etotal =-10799.046 grad(E)=35.287 E(BOND)=2728.072 E(ANGL)=2353.123 | | E(DIHE)=1894.045 E(IMPR)=177.430 E(VDW )=680.702 E(ELEC)=-18744.868 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=94.683 | | 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)=-2276.758 E(kin)=8466.353 temperature=500.848 | | Etotal =-10743.111 grad(E)=35.363 E(BOND)=2683.721 E(ANGL)=2384.324 | | E(DIHE)=1893.353 E(IMPR)=196.211 E(VDW )=643.831 E(ELEC)=-18660.681 | | E(HARM)=0.000 E(CDIH)=17.982 E(NCS )=0.000 E(NOE )=98.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.484 E(kin)=32.960 temperature=1.950 | | Etotal =55.537 grad(E)=0.267 E(BOND)=36.016 E(ANGL)=28.404 | | E(DIHE)=10.895 E(IMPR)=8.280 E(VDW )=29.213 E(ELEC)=71.722 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=11.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1514.972 E(kin)=8474.612 temperature=501.336 | | Etotal =-9989.583 grad(E)=36.114 E(BOND)=2776.946 E(ANGL)=2380.672 | | E(DIHE)=1983.191 E(IMPR)=196.249 E(VDW )=615.397 E(ELEC)=-18064.830 | | E(HARM)=0.000 E(CDIH)=21.366 E(NCS )=0.000 E(NOE )=101.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=574.920 E(kin)=61.570 temperature=3.642 | | Etotal =570.735 grad(E)=0.678 E(BOND)=99.730 E(ANGL)=54.969 | | E(DIHE)=130.068 E(IMPR)=19.201 E(VDW )=90.417 E(ELEC)=393.569 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=12.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2410.156 E(kin)=8424.022 temperature=498.344 | | Etotal =-10834.178 grad(E)=35.362 E(BOND)=2711.835 E(ANGL)=2370.033 | | E(DIHE)=1872.251 E(IMPR)=202.943 E(VDW )=667.735 E(ELEC)=-18776.757 | | E(HARM)=0.000 E(CDIH)=21.270 E(NCS )=0.000 E(NOE )=96.511 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2324.426 E(kin)=8459.571 temperature=500.447 | | Etotal =-10783.998 grad(E)=35.329 E(BOND)=2678.348 E(ANGL)=2378.656 | | E(DIHE)=1885.337 E(IMPR)=194.488 E(VDW )=687.034 E(ELEC)=-18729.699 | | E(HARM)=0.000 E(CDIH)=18.851 E(NCS )=0.000 E(NOE )=102.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.466 E(kin)=47.870 temperature=2.832 | | Etotal =64.690 grad(E)=0.130 E(BOND)=46.500 E(ANGL)=42.199 | | E(DIHE)=10.128 E(IMPR)=7.183 E(VDW )=33.035 E(ELEC)=31.731 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=10.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1582.426 E(kin)=8473.358 temperature=501.262 | | Etotal =-10055.785 grad(E)=36.049 E(BOND)=2768.729 E(ANGL)=2380.504 | | E(DIHE)=1975.037 E(IMPR)=196.102 E(VDW )=621.366 E(ELEC)=-18120.236 | | E(HARM)=0.000 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=101.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=594.292 E(kin)=60.690 temperature=3.590 | | Etotal =589.195 grad(E)=0.685 E(BOND)=100.200 E(ANGL)=54.023 | | E(DIHE)=127.467 E(IMPR)=18.507 E(VDW )=89.314 E(ELEC)=419.333 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=12.158 | | 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 644138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2219.817 E(kin)=8479.019 temperature=501.597 | | Etotal =-10698.836 grad(E)=35.568 E(BOND)=2730.017 E(ANGL)=2348.270 | | E(DIHE)=1903.540 E(IMPR)=203.361 E(VDW )=530.317 E(ELEC)=-18518.693 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=87.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.415 E(kin)=8430.494 temperature=498.727 | | Etotal =-10754.909 grad(E)=35.312 E(BOND)=2680.572 E(ANGL)=2392.181 | | E(DIHE)=1896.704 E(IMPR)=204.598 E(VDW )=638.021 E(ELEC)=-18679.493 | | E(HARM)=0.000 E(CDIH)=22.288 E(NCS )=0.000 E(NOE )=90.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.320 E(kin)=44.350 temperature=2.624 | | Etotal =86.795 grad(E)=0.220 E(BOND)=38.672 E(ANGL)=34.686 | | E(DIHE)=25.584 E(IMPR)=2.243 E(VDW )=58.198 E(ELEC)=99.934 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=9.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1639.502 E(kin)=8470.061 temperature=501.067 | | Etotal =-10109.563 grad(E)=35.992 E(BOND)=2761.948 E(ANGL)=2381.402 | | E(DIHE)=1969.011 E(IMPR)=196.756 E(VDW )=622.648 E(ELEC)=-18163.256 | | E(HARM)=0.000 E(CDIH)=21.244 E(NCS )=0.000 E(NOE )=100.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=604.612 E(kin)=60.677 temperature=3.589 | | Etotal =596.433 grad(E)=0.690 E(BOND)=99.672 E(ANGL)=52.879 | | E(DIHE)=124.435 E(IMPR)=17.935 E(VDW )=87.428 E(ELEC)=430.454 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2257.485 E(kin)=8449.657 temperature=499.860 | | Etotal =-10707.142 grad(E)=35.265 E(BOND)=2689.414 E(ANGL)=2364.894 | | E(DIHE)=1906.901 E(IMPR)=201.458 E(VDW )=549.322 E(ELEC)=-18543.103 | | E(HARM)=0.000 E(CDIH)=28.979 E(NCS )=0.000 E(NOE )=94.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.070 E(kin)=8454.664 temperature=500.156 | | Etotal =-10729.734 grad(E)=35.327 E(BOND)=2671.658 E(ANGL)=2377.461 | | E(DIHE)=1918.089 E(IMPR)=203.947 E(VDW )=499.899 E(ELEC)=-18512.225 | | E(HARM)=0.000 E(CDIH)=21.865 E(NCS )=0.000 E(NOE )=89.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.769 E(kin)=39.419 temperature=2.332 | | Etotal =43.356 grad(E)=0.227 E(BOND)=39.065 E(ANGL)=39.407 | | E(DIHE)=13.479 E(IMPR)=5.695 E(VDW )=34.515 E(ELEC)=54.035 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=10.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1684.900 E(kin)=8468.961 temperature=501.002 | | Etotal =-10153.861 grad(E)=35.945 E(BOND)=2755.499 E(ANGL)=2381.120 | | E(DIHE)=1965.374 E(IMPR)=197.270 E(VDW )=613.880 E(ELEC)=-18188.182 | | E(HARM)=0.000 E(CDIH)=21.288 E(NCS )=0.000 E(NOE )=99.891 | | 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 700 steps ----------------------- | E(kin)+E(total)=605.214 E(kin)=59.543 temperature=3.522 | | Etotal =596.630 grad(E)=0.689 E(BOND)=99.371 E(ANGL)=52.043 | | E(DIHE)=120.677 E(IMPR)=17.448 E(VDW )=90.455 E(ELEC)=424.666 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=12.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2446.155 E(kin)=8432.844 temperature=498.866 | | Etotal =-10878.999 grad(E)=35.152 E(BOND)=2664.817 E(ANGL)=2389.041 | | E(DIHE)=1885.760 E(IMPR)=216.690 E(VDW )=578.606 E(ELEC)=-18722.867 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=90.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.878 E(kin)=8475.033 temperature=501.361 | | Etotal =-10820.911 grad(E)=35.232 E(BOND)=2664.364 E(ANGL)=2364.637 | | E(DIHE)=1907.427 E(IMPR)=203.843 E(VDW )=584.147 E(ELEC)=-18668.514 | | E(HARM)=0.000 E(CDIH)=25.259 E(NCS )=0.000 E(NOE )=97.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.324 E(kin)=43.112 temperature=2.550 | | Etotal =76.520 grad(E)=0.231 E(BOND)=48.256 E(ANGL)=37.891 | | E(DIHE)=9.613 E(IMPR)=7.998 E(VDW )=23.637 E(ELEC)=42.793 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=6.950 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1728.965 E(kin)=8469.366 temperature=501.026 | | Etotal =-10198.331 grad(E)=35.897 E(BOND)=2749.423 E(ANGL)=2380.021 | | E(DIHE)=1961.511 E(IMPR)=197.708 E(VDW )=611.898 E(ELEC)=-18220.204 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=99.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=607.736 E(kin)=58.611 temperature=3.467 | | Etotal =600.260 grad(E)=0.692 E(BOND)=99.440 E(ANGL)=51.386 | | E(DIHE)=117.504 E(IMPR)=17.062 E(VDW )=87.914 E(ELEC)=427.547 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=12.261 | | 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 661529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2481.647 E(kin)=8407.249 temperature=497.351 | | Etotal =-10888.896 grad(E)=35.395 E(BOND)=2629.279 E(ANGL)=2381.294 | | E(DIHE)=1871.227 E(IMPR)=197.966 E(VDW )=569.830 E(ELEC)=-18671.217 | | E(HARM)=0.000 E(CDIH)=25.901 E(NCS )=0.000 E(NOE )=106.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.383 E(kin)=8457.259 temperature=500.310 | | Etotal =-10929.642 grad(E)=35.112 E(BOND)=2650.272 E(ANGL)=2377.658 | | E(DIHE)=1888.481 E(IMPR)=198.985 E(VDW )=551.976 E(ELEC)=-18707.730 | | E(HARM)=0.000 E(CDIH)=20.015 E(NCS )=0.000 E(NOE )=90.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.458 E(kin)=39.976 temperature=2.365 | | Etotal =40.818 grad(E)=0.231 E(BOND)=40.237 E(ANGL)=33.687 | | E(DIHE)=14.831 E(IMPR)=6.498 E(VDW )=21.011 E(ELEC)=27.064 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=9.675 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1775.429 E(kin)=8468.609 temperature=500.981 | | Etotal =-10244.038 grad(E)=35.848 E(BOND)=2743.226 E(ANGL)=2379.874 | | E(DIHE)=1956.946 E(IMPR)=197.788 E(VDW )=608.152 E(ELEC)=-18250.675 | | E(HARM)=0.000 E(CDIH)=21.457 E(NCS )=0.000 E(NOE )=99.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=615.356 E(kin)=57.698 temperature=3.413 | | Etotal =607.646 grad(E)=0.698 E(BOND)=99.738 E(ANGL)=50.465 | | E(DIHE)=115.198 E(IMPR)=16.602 E(VDW )=86.509 E(ELEC)=430.516 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=12.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2600.143 E(kin)=8474.391 temperature=501.323 | | Etotal =-11074.534 grad(E)=35.078 E(BOND)=2634.580 E(ANGL)=2390.060 | | E(DIHE)=1879.137 E(IMPR)=193.899 E(VDW )=503.659 E(ELEC)=-18771.586 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=76.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2480.977 E(kin)=8468.185 temperature=500.956 | | Etotal =-10949.161 grad(E)=35.050 E(BOND)=2636.129 E(ANGL)=2395.212 | | E(DIHE)=1862.354 E(IMPR)=205.983 E(VDW )=507.157 E(ELEC)=-18676.334 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=100.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.044 E(kin)=49.499 temperature=2.928 | | Etotal =76.796 grad(E)=0.228 E(BOND)=30.803 E(ANGL)=31.387 | | E(DIHE)=8.700 E(IMPR)=8.355 E(VDW )=22.353 E(ELEC)=52.612 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=9.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1816.932 E(kin)=8468.584 temperature=500.980 | | Etotal =-10285.516 grad(E)=35.801 E(BOND)=2736.926 E(ANGL)=2380.776 | | E(DIHE)=1951.382 E(IMPR)=198.270 E(VDW )=602.212 E(ELEC)=-18275.713 | | E(HARM)=0.000 E(CDIH)=21.333 E(NCS )=0.000 E(NOE )=99.299 | | 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 850 steps ----------------------- | E(kin)+E(total)=619.728 E(kin)=57.248 temperature=3.387 | | Etotal =612.689 grad(E)=0.705 E(BOND)=100.266 E(ANGL)=49.678 | | E(DIHE)=113.972 E(IMPR)=16.348 E(VDW )=87.394 E(ELEC)=429.692 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=12.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2403.577 E(kin)=8471.298 temperature=501.140 | | Etotal =-10874.874 grad(E)=35.397 E(BOND)=2673.759 E(ANGL)=2362.054 | | E(DIHE)=1916.143 E(IMPR)=186.978 E(VDW )=504.431 E(ELEC)=-18618.428 | | E(HARM)=0.000 E(CDIH)=15.761 E(NCS )=0.000 E(NOE )=84.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.125 E(kin)=8428.258 temperature=498.594 | | Etotal =-10938.384 grad(E)=35.009 E(BOND)=2633.528 E(ANGL)=2349.028 | | E(DIHE)=1916.587 E(IMPR)=189.346 E(VDW )=468.685 E(ELEC)=-18610.013 | | E(HARM)=0.000 E(CDIH)=23.500 E(NCS )=0.000 E(NOE )=90.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.149 E(kin)=36.387 temperature=2.153 | | Etotal =72.764 grad(E)=0.195 E(BOND)=35.033 E(ANGL)=34.624 | | E(DIHE)=11.405 E(IMPR)=6.885 E(VDW )=21.695 E(ELEC)=59.212 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=9.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1855.442 E(kin)=8466.344 temperature=500.847 | | Etotal =-10321.786 grad(E)=35.757 E(BOND)=2731.182 E(ANGL)=2379.012 | | E(DIHE)=1949.449 E(IMPR)=197.774 E(VDW )=594.793 E(ELEC)=-18294.286 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=98.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=623.048 E(kin)=57.045 temperature=3.375 | | Etotal =614.159 grad(E)=0.710 E(BOND)=100.617 E(ANGL)=49.500 | | E(DIHE)=111.080 E(IMPR)=16.100 E(VDW )=90.416 E(ELEC)=424.778 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=12.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2422.650 E(kin)=8482.982 temperature=501.832 | | Etotal =-10905.632 grad(E)=35.121 E(BOND)=2603.450 E(ANGL)=2381.819 | | E(DIHE)=1895.007 E(IMPR)=214.326 E(VDW )=438.606 E(ELEC)=-18557.861 | | E(HARM)=0.000 E(CDIH)=25.919 E(NCS )=0.000 E(NOE )=93.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2420.491 E(kin)=8454.482 temperature=500.146 | | Etotal =-10874.974 grad(E)=35.040 E(BOND)=2632.897 E(ANGL)=2349.409 | | E(DIHE)=1908.932 E(IMPR)=201.066 E(VDW )=434.821 E(ELEC)=-18520.025 | | E(HARM)=0.000 E(CDIH)=22.411 E(NCS )=0.000 E(NOE )=95.516 | | 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)=23.570 E(kin)=37.764 temperature=2.234 | | Etotal =43.462 grad(E)=0.223 E(BOND)=38.481 E(ANGL)=46.167 | | E(DIHE)=16.535 E(IMPR)=6.968 E(VDW )=35.138 E(ELEC)=60.725 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=10.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1885.182 E(kin)=8465.720 temperature=500.810 | | Etotal =-10350.902 grad(E)=35.719 E(BOND)=2726.009 E(ANGL)=2377.454 | | E(DIHE)=1947.316 E(IMPR)=197.947 E(VDW )=586.374 E(ELEC)=-18306.167 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=98.660 | | 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 950 steps ----------------------- | E(kin)+E(total)=619.441 E(kin)=56.258 temperature=3.328 | | Etotal =610.489 grad(E)=0.712 E(BOND)=100.750 E(ANGL)=49.771 | | E(DIHE)=108.562 E(IMPR)=15.769 E(VDW )=95.319 E(ELEC)=416.743 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=12.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2422.242 E(kin)=8409.218 temperature=497.468 | | Etotal =-10831.460 grad(E)=35.108 E(BOND)=2592.166 E(ANGL)=2450.825 | | E(DIHE)=1907.608 E(IMPR)=211.166 E(VDW )=422.868 E(ELEC)=-18518.314 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=91.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.519 E(kin)=8449.619 temperature=499.858 | | Etotal =-10866.139 grad(E)=35.091 E(BOND)=2632.264 E(ANGL)=2389.471 | | E(DIHE)=1885.760 E(IMPR)=200.648 E(VDW )=385.810 E(ELEC)=-18481.797 | | E(HARM)=0.000 E(CDIH)=20.870 E(NCS )=0.000 E(NOE )=100.836 | | 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)=27.981 E(kin)=45.602 temperature=2.698 | | Etotal =50.465 grad(E)=0.243 E(BOND)=34.242 E(ANGL)=31.867 | | E(DIHE)=7.849 E(IMPR)=5.595 E(VDW )=29.749 E(ELEC)=45.451 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=7.161 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1911.749 E(kin)=8464.915 temperature=500.763 | | Etotal =-10376.663 grad(E)=35.688 E(BOND)=2721.322 E(ANGL)=2378.055 | | E(DIHE)=1944.239 E(IMPR)=198.082 E(VDW )=576.346 E(ELEC)=-18314.948 | | E(HARM)=0.000 E(CDIH)=21.473 E(NCS )=0.000 E(NOE )=98.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=614.793 E(kin)=55.884 temperature=3.306 | | Etotal =605.639 grad(E)=0.709 E(BOND)=100.594 E(ANGL)=49.102 | | E(DIHE)=106.674 E(IMPR)=15.432 E(VDW )=102.890 E(ELEC)=408.117 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=11.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2304.968 E(kin)=8498.106 temperature=502.726 | | Etotal =-10803.074 grad(E)=35.217 E(BOND)=2626.667 E(ANGL)=2418.428 | | E(DIHE)=1899.168 E(IMPR)=206.952 E(VDW )=332.981 E(ELEC)=-18393.039 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=85.544 | | 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)=-2385.156 E(kin)=8439.653 temperature=499.268 | | Etotal =-10824.809 grad(E)=35.225 E(BOND)=2648.667 E(ANGL)=2375.145 | | E(DIHE)=1892.364 E(IMPR)=199.158 E(VDW )=379.842 E(ELEC)=-18441.173 | | E(HARM)=0.000 E(CDIH)=20.514 E(NCS )=0.000 E(NOE )=100.674 | | 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)=36.373 E(kin)=41.864 temperature=2.477 | | Etotal =57.121 grad(E)=0.180 E(BOND)=36.928 E(ANGL)=38.318 | | E(DIHE)=8.757 E(IMPR)=7.874 E(VDW )=22.912 E(ELEC)=80.556 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=11.011 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1934.292 E(kin)=8463.712 temperature=500.692 | | Etotal =-10398.004 grad(E)=35.666 E(BOND)=2717.862 E(ANGL)=2377.916 | | E(DIHE)=1941.768 E(IMPR)=198.133 E(VDW )=566.988 E(ELEC)=-18320.959 | | E(HARM)=0.000 E(CDIH)=21.427 E(NCS )=0.000 E(NOE )=98.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=608.440 E(kin)=55.558 temperature=3.287 | | Etotal =598.829 grad(E)=0.700 E(BOND)=99.708 E(ANGL)=48.646 | | E(DIHE)=104.706 E(IMPR)=15.159 E(VDW )=108.897 E(ELEC)=399.574 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=11.919 | | 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 671073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2279.801 E(kin)=8465.031 temperature=500.770 | | Etotal =-10744.832 grad(E)=35.349 E(BOND)=2705.380 E(ANGL)=2336.438 | | E(DIHE)=1943.979 E(IMPR)=192.897 E(VDW )=330.226 E(ELEC)=-18354.887 | | E(HARM)=0.000 E(CDIH)=33.748 E(NCS )=0.000 E(NOE )=67.385 | | 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)=-2310.528 E(kin)=8448.747 temperature=499.806 | | Etotal =-10759.275 grad(E)=35.304 E(BOND)=2653.787 E(ANGL)=2381.697 | | E(DIHE)=1912.740 E(IMPR)=200.384 E(VDW )=321.322 E(ELEC)=-18338.777 | | E(HARM)=0.000 E(CDIH)=22.183 E(NCS )=0.000 E(NOE )=87.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.736 E(kin)=43.346 temperature=2.564 | | Etotal =53.423 grad(E)=0.302 E(BOND)=39.277 E(ANGL)=41.266 | | E(DIHE)=14.020 E(IMPR)=4.240 E(VDW )=27.352 E(ELEC)=51.472 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1951.393 E(kin)=8463.032 temperature=500.651 | | Etotal =-10414.425 grad(E)=35.649 E(BOND)=2714.950 E(ANGL)=2378.088 | | E(DIHE)=1940.449 E(IMPR)=198.236 E(VDW )=555.822 E(ELEC)=-18321.769 | | E(HARM)=0.000 E(CDIH)=21.461 E(NCS )=0.000 E(NOE )=98.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=599.630 E(kin)=55.150 temperature=3.263 | | Etotal =589.991 grad(E)=0.691 E(BOND)=98.681 E(ANGL)=48.342 | | E(DIHE)=102.520 E(IMPR)=14.846 E(VDW )=118.203 E(ELEC)=390.559 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=12.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2236.951 E(kin)=8598.208 temperature=508.648 | | Etotal =-10835.159 grad(E)=34.879 E(BOND)=2611.755 E(ANGL)=2290.785 | | E(DIHE)=1894.529 E(IMPR)=207.675 E(VDW )=331.010 E(ELEC)=-18290.874 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=106.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.398 E(kin)=8449.067 temperature=499.825 | | Etotal =-10705.465 grad(E)=35.349 E(BOND)=2662.921 E(ANGL)=2361.712 | | E(DIHE)=1923.779 E(IMPR)=204.610 E(VDW )=323.933 E(ELEC)=-18297.303 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=92.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.205 E(kin)=42.606 temperature=2.520 | | Etotal =51.767 grad(E)=0.231 E(BOND)=31.819 E(ANGL)=39.769 | | E(DIHE)=13.840 E(IMPR)=4.785 E(VDW )=29.585 E(ELEC)=23.950 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=9.771 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1964.655 E(kin)=8462.424 temperature=500.615 | | Etotal =-10427.079 grad(E)=35.636 E(BOND)=2712.687 E(ANGL)=2377.376 | | E(DIHE)=1939.724 E(IMPR)=198.513 E(VDW )=545.740 E(ELEC)=-18320.705 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=98.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=589.783 E(kin)=54.738 temperature=3.238 | | Etotal =580.167 grad(E)=0.680 E(BOND)=97.320 E(ANGL)=48.117 | | E(DIHE)=100.366 E(IMPR)=14.612 E(VDW )=125.056 E(ELEC)=382.040 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=12.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2148.854 E(kin)=8478.212 temperature=501.549 | | Etotal =-10627.066 grad(E)=35.163 E(BOND)=2644.519 E(ANGL)=2439.909 | | E(DIHE)=1892.765 E(IMPR)=201.912 E(VDW )=302.015 E(ELEC)=-18217.928 | | E(HARM)=0.000 E(CDIH)=26.763 E(NCS )=0.000 E(NOE )=82.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.172 E(kin)=8438.140 temperature=499.179 | | Etotal =-10702.312 grad(E)=35.290 E(BOND)=2651.356 E(ANGL)=2364.107 | | E(DIHE)=1882.270 E(IMPR)=202.115 E(VDW )=268.228 E(ELEC)=-18193.155 | | E(HARM)=0.000 E(CDIH)=23.955 E(NCS )=0.000 E(NOE )=98.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.426 E(kin)=53.198 temperature=3.147 | | Etotal =96.748 grad(E)=0.214 E(BOND)=33.199 E(ANGL)=53.624 | | E(DIHE)=6.006 E(IMPR)=6.263 E(VDW )=20.931 E(ELEC)=57.665 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1977.134 E(kin)=8461.413 temperature=500.556 | | Etotal =-10438.547 grad(E)=35.622 E(BOND)=2710.132 E(ANGL)=2376.823 | | E(DIHE)=1937.330 E(IMPR)=198.663 E(VDW )=534.177 E(ELEC)=-18315.390 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=98.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=580.657 E(kin)=54.890 temperature=3.247 | | Etotal =570.950 grad(E)=0.671 E(BOND)=96.295 E(ANGL)=48.432 | | E(DIHE)=98.929 E(IMPR)=14.379 E(VDW )=134.464 E(ELEC)=375.048 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=11.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2330.789 E(kin)=8463.474 temperature=500.678 | | Etotal =-10794.264 grad(E)=35.110 E(BOND)=2634.079 E(ANGL)=2334.695 | | E(DIHE)=1886.460 E(IMPR)=196.401 E(VDW )=202.616 E(ELEC)=-18170.568 | | E(HARM)=0.000 E(CDIH)=27.438 E(NCS )=0.000 E(NOE )=94.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.595 E(kin)=8475.168 temperature=501.369 | | Etotal =-10687.763 grad(E)=35.313 E(BOND)=2657.773 E(ANGL)=2371.903 | | E(DIHE)=1886.975 E(IMPR)=194.297 E(VDW )=275.687 E(ELEC)=-18193.119 | | E(HARM)=0.000 E(CDIH)=19.520 E(NCS )=0.000 E(NOE )=99.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.866 E(kin)=60.842 temperature=3.599 | | Etotal =81.854 grad(E)=0.205 E(BOND)=32.636 E(ANGL)=46.381 | | E(DIHE)=5.054 E(IMPR)=7.311 E(VDW )=52.773 E(ELEC)=37.157 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=14.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1986.553 E(kin)=8461.963 temperature=500.588 | | Etotal =-10448.516 grad(E)=35.610 E(BOND)=2708.038 E(ANGL)=2376.626 | | E(DIHE)=1935.316 E(IMPR)=198.488 E(VDW )=523.837 E(ELEC)=-18310.500 | | E(HARM)=0.000 E(CDIH)=21.502 E(NCS )=0.000 E(NOE )=98.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=570.895 E(kin)=55.206 temperature=3.266 | | Etotal =561.781 grad(E)=0.662 E(BOND)=95.130 E(ANGL)=48.361 | | E(DIHE)=97.436 E(IMPR)=14.190 E(VDW )=141.544 E(ELEC)=368.326 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=12.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2336.882 E(kin)=8441.723 temperature=499.391 | | Etotal =-10778.605 grad(E)=35.021 E(BOND)=2641.094 E(ANGL)=2381.524 | | E(DIHE)=1879.359 E(IMPR)=195.437 E(VDW )=237.211 E(ELEC)=-18213.101 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=84.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.099 E(kin)=8452.679 temperature=500.039 | | Etotal =-10753.778 grad(E)=35.134 E(BOND)=2643.908 E(ANGL)=2361.023 | | E(DIHE)=1890.671 E(IMPR)=196.514 E(VDW )=230.939 E(ELEC)=-18195.246 | | E(HARM)=0.000 E(CDIH)=25.969 E(NCS )=0.000 E(NOE )=92.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.095 E(kin)=38.303 temperature=2.266 | | Etotal =46.309 grad(E)=0.168 E(BOND)=32.340 E(ANGL)=28.633 | | E(DIHE)=8.181 E(IMPR)=3.167 E(VDW )=42.413 E(ELEC)=43.626 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=8.566 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1998.651 E(kin)=8461.606 temperature=500.567 | | Etotal =-10460.257 grad(E)=35.591 E(BOND)=2705.571 E(ANGL)=2376.026 | | E(DIHE)=1933.599 E(IMPR)=198.412 E(VDW )=512.572 E(ELEC)=-18306.067 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=97.956 | | 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 1300 steps ----------------------- | E(kin)+E(total)=563.098 E(kin)=54.682 temperature=3.235 | | Etotal =554.065 grad(E)=0.656 E(BOND)=94.308 E(ANGL)=47.847 | | E(DIHE)=95.943 E(IMPR)=13.934 E(VDW )=150.020 E(ELEC)=361.954 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=11.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2350.792 E(kin)=8367.843 temperature=495.020 | | Etotal =-10718.634 grad(E)=35.245 E(BOND)=2617.916 E(ANGL)=2438.741 | | E(DIHE)=1857.048 E(IMPR)=202.830 E(VDW )=336.620 E(ELEC)=-18301.842 | | E(HARM)=0.000 E(CDIH)=25.517 E(NCS )=0.000 E(NOE )=104.535 | | 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)=-2355.045 E(kin)=8451.805 temperature=499.987 | | Etotal =-10806.850 grad(E)=35.157 E(BOND)=2631.296 E(ANGL)=2334.874 | | E(DIHE)=1878.945 E(IMPR)=196.211 E(VDW )=255.084 E(ELEC)=-18233.683 | | E(HARM)=0.000 E(CDIH)=26.068 E(NCS )=0.000 E(NOE )=104.355 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.166 E(kin)=62.134 temperature=3.676 | | Etotal =66.292 grad(E)=0.211 E(BOND)=35.626 E(ANGL)=42.777 | | E(DIHE)=9.873 E(IMPR)=7.127 E(VDW )=28.570 E(ELEC)=42.922 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=8.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2011.851 E(kin)=8461.243 temperature=500.546 | | Etotal =-10473.093 grad(E)=35.575 E(BOND)=2702.820 E(ANGL)=2374.502 | | E(DIHE)=1931.575 E(IMPR)=198.331 E(VDW )=503.035 E(ELEC)=-18303.386 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=98.193 | | 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 1350 steps ----------------------- | E(kin)+E(total)=556.702 E(kin)=55.007 temperature=3.254 | | Etotal =547.782 grad(E)=0.650 E(BOND)=93.852 E(ANGL)=48.298 | | E(DIHE)=94.732 E(IMPR)=13.748 E(VDW )=155.136 E(ELEC)=355.547 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=11.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2315.532 E(kin)=8472.637 temperature=501.220 | | Etotal =-10788.168 grad(E)=35.258 E(BOND)=2585.929 E(ANGL)=2397.961 | | E(DIHE)=1890.209 E(IMPR)=205.338 E(VDW )=291.056 E(ELEC)=-18278.006 | | E(HARM)=0.000 E(CDIH)=28.611 E(NCS )=0.000 E(NOE )=90.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.884 E(kin)=8450.433 temperature=499.906 | | Etotal =-10751.317 grad(E)=35.231 E(BOND)=2629.084 E(ANGL)=2409.612 | | E(DIHE)=1873.244 E(IMPR)=199.374 E(VDW )=294.671 E(ELEC)=-18278.081 | | E(HARM)=0.000 E(CDIH)=26.700 E(NCS )=0.000 E(NOE )=94.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.193 E(kin)=43.899 temperature=2.597 | | Etotal =42.714 grad(E)=0.213 E(BOND)=28.645 E(ANGL)=31.944 | | E(DIHE)=11.540 E(IMPR)=5.112 E(VDW )=36.759 E(ELEC)=43.047 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=11.227 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2022.173 E(kin)=8460.857 temperature=500.523 | | Etotal =-10483.030 grad(E)=35.563 E(BOND)=2700.187 E(ANGL)=2375.756 | | E(DIHE)=1929.491 E(IMPR)=198.368 E(VDW )=495.593 E(ELEC)=-18302.482 | | E(HARM)=0.000 E(CDIH)=22.010 E(NCS )=0.000 E(NOE )=98.046 | | 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 1400 steps ----------------------- | E(kin)+E(total)=549.306 E(kin)=54.686 temperature=3.235 | | Etotal =540.444 grad(E)=0.643 E(BOND)=93.329 E(ANGL)=48.253 | | E(DIHE)=93.678 E(IMPR)=13.536 E(VDW )=157.325 E(ELEC)=349.266 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=11.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2400.713 E(kin)=8432.514 temperature=498.846 | | Etotal =-10833.227 grad(E)=35.568 E(BOND)=2629.947 E(ANGL)=2416.637 | | E(DIHE)=1877.486 E(IMPR)=200.000 E(VDW )=355.955 E(ELEC)=-18448.220 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=114.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.881 E(kin)=8463.345 temperature=500.670 | | Etotal =-10833.226 grad(E)=35.170 E(BOND)=2636.766 E(ANGL)=2379.140 | | E(DIHE)=1883.044 E(IMPR)=197.328 E(VDW )=319.573 E(ELEC)=-18370.231 | | E(HARM)=0.000 E(CDIH)=22.783 E(NCS )=0.000 E(NOE )=98.372 | | 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)=33.150 E(kin)=46.121 temperature=2.728 | | Etotal =56.341 grad(E)=0.348 E(BOND)=44.524 E(ANGL)=38.256 | | E(DIHE)=9.787 E(IMPR)=2.782 E(VDW )=52.817 E(ELEC)=97.161 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=9.803 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2034.163 E(kin)=8460.943 temperature=500.528 | | Etotal =-10495.106 grad(E)=35.549 E(BOND)=2698.000 E(ANGL)=2375.873 | | E(DIHE)=1927.890 E(IMPR)=198.332 E(VDW )=489.524 E(ELEC)=-18304.818 | | E(HARM)=0.000 E(CDIH)=22.037 E(NCS )=0.000 E(NOE )=98.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=543.502 E(kin)=54.415 temperature=3.219 | | Etotal =534.977 grad(E)=0.639 E(BOND)=92.802 E(ANGL)=47.947 | | E(DIHE)=92.456 E(IMPR)=13.312 E(VDW )=158.194 E(ELEC)=343.888 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=11.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2391.216 E(kin)=8455.462 temperature=500.204 | | Etotal =-10846.678 grad(E)=35.218 E(BOND)=2640.407 E(ANGL)=2328.425 | | E(DIHE)=1891.217 E(IMPR)=183.023 E(VDW )=300.238 E(ELEC)=-18308.608 | | E(HARM)=0.000 E(CDIH)=30.802 E(NCS )=0.000 E(NOE )=87.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.020 E(kin)=8450.073 temperature=499.885 | | Etotal =-10822.092 grad(E)=35.205 E(BOND)=2632.763 E(ANGL)=2358.858 | | E(DIHE)=1888.349 E(IMPR)=199.100 E(VDW )=301.508 E(ELEC)=-18327.086 | | E(HARM)=0.000 E(CDIH)=21.902 E(NCS )=0.000 E(NOE )=102.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.698 E(kin)=39.494 temperature=2.336 | | Etotal =43.390 grad(E)=0.230 E(BOND)=34.954 E(ANGL)=48.959 | | E(DIHE)=5.410 E(IMPR)=12.121 E(VDW )=27.694 E(ELEC)=49.524 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=16.468 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2045.425 E(kin)=8460.580 temperature=500.506 | | Etotal =-10506.005 grad(E)=35.538 E(BOND)=2695.825 E(ANGL)=2375.306 | | E(DIHE)=1926.572 E(IMPR)=198.358 E(VDW )=483.257 E(ELEC)=-18305.561 | | E(HARM)=0.000 E(CDIH)=22.032 E(NCS )=0.000 E(NOE )=98.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=537.817 E(kin)=54.020 temperature=3.196 | | Etotal =529.309 grad(E)=0.633 E(BOND)=92.211 E(ANGL)=48.078 | | E(DIHE)=91.184 E(IMPR)=13.275 E(VDW )=159.235 E(ELEC)=338.252 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=12.063 | | 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 676547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2406.622 E(kin)=8408.572 temperature=497.430 | | Etotal =-10815.194 grad(E)=35.233 E(BOND)=2638.882 E(ANGL)=2331.831 | | E(DIHE)=1872.752 E(IMPR)=190.514 E(VDW )=316.810 E(ELEC)=-18285.498 | | E(HARM)=0.000 E(CDIH)=23.879 E(NCS )=0.000 E(NOE )=95.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.950 E(kin)=8452.128 temperature=500.006 | | Etotal =-10835.078 grad(E)=35.196 E(BOND)=2637.463 E(ANGL)=2323.788 | | E(DIHE)=1879.368 E(IMPR)=190.051 E(VDW )=319.754 E(ELEC)=-18307.897 | | E(HARM)=0.000 E(CDIH)=22.198 E(NCS )=0.000 E(NOE )=100.197 | | 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)=17.748 E(kin)=36.322 temperature=2.149 | | Etotal =40.540 grad(E)=0.265 E(BOND)=33.258 E(ANGL)=21.066 | | E(DIHE)=10.461 E(IMPR)=4.060 E(VDW )=23.797 E(ELEC)=23.698 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=7.621 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2056.313 E(kin)=8460.308 temperature=500.490 | | Etotal =-10516.620 grad(E)=35.527 E(BOND)=2693.943 E(ANGL)=2373.644 | | E(DIHE)=1925.049 E(IMPR)=198.090 E(VDW )=477.982 E(ELEC)=-18305.636 | | E(HARM)=0.000 E(CDIH)=22.038 E(NCS )=0.000 E(NOE )=98.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=532.431 E(kin)=53.561 temperature=3.169 | | Etotal =523.989 grad(E)=0.627 E(BOND)=91.491 E(ANGL)=48.312 | | E(DIHE)=90.108 E(IMPR)=13.161 E(VDW )=159.345 E(ELEC)=332.779 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=11.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2366.896 E(kin)=8390.953 temperature=496.387 | | Etotal =-10757.849 grad(E)=35.609 E(BOND)=2662.639 E(ANGL)=2320.435 | | E(DIHE)=1883.556 E(IMPR)=200.169 E(VDW )=293.765 E(ELEC)=-18240.741 | | E(HARM)=0.000 E(CDIH)=25.534 E(NCS )=0.000 E(NOE )=96.796 | | 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)=-2395.705 E(kin)=8447.849 temperature=499.753 | | Etotal =-10843.554 grad(E)=35.247 E(BOND)=2639.466 E(ANGL)=2299.888 | | E(DIHE)=1879.280 E(IMPR)=192.909 E(VDW )=314.334 E(ELEC)=-18288.552 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=98.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.646 E(kin)=51.347 temperature=3.038 | | Etotal =58.996 grad(E)=0.197 E(BOND)=32.355 E(ANGL)=37.559 | | E(DIHE)=4.507 E(IMPR)=3.914 E(VDW )=25.887 E(ELEC)=29.121 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=12.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2066.919 E(kin)=8459.918 temperature=500.467 | | Etotal =-10526.837 grad(E)=35.518 E(BOND)=2692.240 E(ANGL)=2371.339 | | E(DIHE)=1923.619 E(IMPR)=197.928 E(VDW )=472.868 E(ELEC)=-18305.102 | | E(HARM)=0.000 E(CDIH)=21.982 E(NCS )=0.000 E(NOE )=98.289 | | 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 1600 steps ----------------------- | E(kin)+E(total)=527.400 E(kin)=53.537 temperature=3.167 | | Etotal =518.969 grad(E)=0.620 E(BOND)=90.728 E(ANGL)=49.698 | | E(DIHE)=89.049 E(IMPR)=13.004 E(VDW )=159.464 E(ELEC)=327.592 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=11.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2385.056 E(kin)=8466.769 temperature=500.873 | | Etotal =-10851.825 grad(E)=35.497 E(BOND)=2658.162 E(ANGL)=2351.421 | | E(DIHE)=1883.853 E(IMPR)=192.014 E(VDW )=333.376 E(ELEC)=-18403.337 | | E(HARM)=0.000 E(CDIH)=29.931 E(NCS )=0.000 E(NOE )=102.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.654 E(kin)=8456.846 temperature=500.285 | | Etotal =-10811.500 grad(E)=35.272 E(BOND)=2639.672 E(ANGL)=2372.464 | | E(DIHE)=1878.183 E(IMPR)=193.633 E(VDW )=257.351 E(ELEC)=-18275.415 | | E(HARM)=0.000 E(CDIH)=21.889 E(NCS )=0.000 E(NOE )=100.723 | | 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)=23.862 E(kin)=44.842 temperature=2.653 | | Etotal =51.082 grad(E)=0.259 E(BOND)=33.978 E(ANGL)=34.084 | | E(DIHE)=10.408 E(IMPR)=7.381 E(VDW )=27.948 E(ELEC)=48.564 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2075.638 E(kin)=8459.825 temperature=500.462 | | Etotal =-10535.463 grad(E)=35.511 E(BOND)=2690.647 E(ANGL)=2371.373 | | E(DIHE)=1922.242 E(IMPR)=197.798 E(VDW )=466.338 E(ELEC)=-18304.202 | | E(HARM)=0.000 E(CDIH)=21.979 E(NCS )=0.000 E(NOE )=98.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=521.701 E(kin)=53.297 temperature=3.153 | | Etotal =513.446 grad(E)=0.614 E(BOND)=89.991 E(ANGL)=49.298 | | E(DIHE)=88.053 E(IMPR)=12.891 E(VDW )=161.390 E(ELEC)=322.742 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=11.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2379.213 E(kin)=8416.066 temperature=497.873 | | Etotal =-10795.278 grad(E)=35.173 E(BOND)=2597.777 E(ANGL)=2318.619 | | E(DIHE)=1900.755 E(IMPR)=194.991 E(VDW )=353.833 E(ELEC)=-18274.310 | | E(HARM)=0.000 E(CDIH)=26.322 E(NCS )=0.000 E(NOE )=86.736 | | 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)=-2411.030 E(kin)=8448.453 temperature=499.789 | | Etotal =-10859.482 grad(E)=35.212 E(BOND)=2640.715 E(ANGL)=2328.551 | | E(DIHE)=1889.075 E(IMPR)=196.001 E(VDW )=340.355 E(ELEC)=-18368.085 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=93.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.284 E(kin)=38.859 temperature=2.299 | | Etotal =40.614 grad(E)=0.157 E(BOND)=35.807 E(ANGL)=31.460 | | E(DIHE)=9.574 E(IMPR)=7.146 E(VDW )=15.966 E(ELEC)=41.727 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=5.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2085.503 E(kin)=8459.491 temperature=500.442 | | Etotal =-10544.993 grad(E)=35.502 E(BOND)=2689.179 E(ANGL)=2370.114 | | E(DIHE)=1921.266 E(IMPR)=197.745 E(VDW )=462.632 E(ELEC)=-18306.081 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=98.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=517.092 E(kin)=52.963 temperature=3.133 | | Etotal =508.841 grad(E)=0.608 E(BOND)=89.270 E(ANGL)=49.399 | | E(DIHE)=86.945 E(IMPR)=12.762 E(VDW )=160.441 E(ELEC)=318.224 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=11.813 | | 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 677997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2377.752 E(kin)=8388.250 temperature=496.227 | | Etotal =-10766.002 grad(E)=35.392 E(BOND)=2700.812 E(ANGL)=2327.313 | | E(DIHE)=1879.868 E(IMPR)=191.268 E(VDW )=248.177 E(ELEC)=-18223.996 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=95.156 | | 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)=-2345.382 E(kin)=8452.564 temperature=500.032 | | Etotal =-10797.946 grad(E)=35.295 E(BOND)=2643.228 E(ANGL)=2357.850 | | E(DIHE)=1882.550 E(IMPR)=192.827 E(VDW )=304.023 E(ELEC)=-18293.792 | | E(HARM)=0.000 E(CDIH)=23.536 E(NCS )=0.000 E(NOE )=91.832 | | 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)=47.220 E(kin)=61.624 temperature=3.646 | | Etotal =71.529 grad(E)=0.183 E(BOND)=33.097 E(ANGL)=37.301 | | E(DIHE)=11.810 E(IMPR)=5.334 E(VDW )=52.686 E(ELEC)=50.408 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2092.928 E(kin)=8459.293 temperature=500.430 | | Etotal =-10552.220 grad(E)=35.496 E(BOND)=2687.866 E(ANGL)=2369.763 | | E(DIHE)=1920.160 E(IMPR)=197.604 E(VDW )=458.100 E(ELEC)=-18305.730 | | E(HARM)=0.000 E(CDIH)=21.986 E(NCS )=0.000 E(NOE )=98.030 | | 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 1750 steps ----------------------- | E(kin)+E(total)=511.549 E(kin)=53.243 temperature=3.150 | | Etotal =503.432 grad(E)=0.601 E(BOND)=88.495 E(ANGL)=49.137 | | E(DIHE)=85.960 E(IMPR)=12.638 E(VDW )=160.572 E(ELEC)=313.767 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=11.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2453.156 E(kin)=8393.826 temperature=496.557 | | Etotal =-10846.982 grad(E)=35.485 E(BOND)=2691.920 E(ANGL)=2375.560 | | E(DIHE)=1869.068 E(IMPR)=202.079 E(VDW )=319.537 E(ELEC)=-18414.188 | | E(HARM)=0.000 E(CDIH)=25.420 E(NCS )=0.000 E(NOE )=83.621 | | 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)=-2458.077 E(kin)=8460.459 temperature=500.499 | | Etotal =-10918.536 grad(E)=35.290 E(BOND)=2638.101 E(ANGL)=2350.000 | | E(DIHE)=1865.391 E(IMPR)=198.961 E(VDW )=278.237 E(ELEC)=-18366.447 | | E(HARM)=0.000 E(CDIH)=23.381 E(NCS )=0.000 E(NOE )=93.840 | | 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)=55.984 E(kin)=70.736 temperature=4.185 | | Etotal =79.111 grad(E)=0.268 E(BOND)=49.826 E(ANGL)=36.826 | | E(DIHE)=5.726 E(IMPR)=9.774 E(VDW )=29.316 E(ELEC)=54.196 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2103.071 E(kin)=8459.325 temperature=500.432 | | Etotal =-10562.396 grad(E)=35.490 E(BOND)=2686.483 E(ANGL)=2369.214 | | E(DIHE)=1918.639 E(IMPR)=197.642 E(VDW )=453.104 E(ELEC)=-18307.417 | | E(HARM)=0.000 E(CDIH)=22.025 E(NCS )=0.000 E(NOE )=97.914 | | 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 1800 steps ----------------------- | E(kin)+E(total)=508.037 E(kin)=53.806 temperature=3.183 | | Etotal =500.201 grad(E)=0.595 E(BOND)=88.032 E(ANGL)=48.945 | | E(DIHE)=85.239 E(IMPR)=12.569 E(VDW )=161.136 E(ELEC)=309.671 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2374.755 E(kin)=8533.425 temperature=504.816 | | Etotal =-10908.180 grad(E)=35.347 E(BOND)=2662.064 E(ANGL)=2340.883 | | E(DIHE)=1869.004 E(IMPR)=200.532 E(VDW )=383.690 E(ELEC)=-18478.048 | | E(HARM)=0.000 E(CDIH)=18.656 E(NCS )=0.000 E(NOE )=95.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.635 E(kin)=8446.680 temperature=499.684 | | Etotal =-10823.315 grad(E)=35.349 E(BOND)=2642.879 E(ANGL)=2374.640 | | E(DIHE)=1864.833 E(IMPR)=206.668 E(VDW )=366.548 E(ELEC)=-18394.901 | | E(HARM)=0.000 E(CDIH)=23.111 E(NCS )=0.000 E(NOE )=92.908 | | 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)=26.906 E(kin)=44.911 temperature=2.657 | | Etotal =44.154 grad(E)=0.171 E(BOND)=44.936 E(ANGL)=37.006 | | E(DIHE)=8.493 E(IMPR)=8.534 E(VDW )=33.293 E(ELEC)=36.585 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2110.464 E(kin)=8458.983 temperature=500.412 | | Etotal =-10569.448 grad(E)=35.486 E(BOND)=2685.305 E(ANGL)=2369.361 | | E(DIHE)=1917.185 E(IMPR)=197.886 E(VDW )=450.765 E(ELEC)=-18309.781 | | E(HARM)=0.000 E(CDIH)=22.054 E(NCS )=0.000 E(NOE )=97.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=503.104 E(kin)=53.624 temperature=3.172 | | Etotal =495.259 grad(E)=0.588 E(BOND)=87.434 E(ANGL)=48.669 | | E(DIHE)=84.543 E(IMPR)=12.562 E(VDW )=159.656 E(ELEC)=305.846 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=11.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2342.095 E(kin)=8427.448 temperature=498.546 | | Etotal =-10769.543 grad(E)=35.640 E(BOND)=2678.680 E(ANGL)=2337.129 | | E(DIHE)=1879.665 E(IMPR)=213.147 E(VDW )=376.787 E(ELEC)=-18396.046 | | E(HARM)=0.000 E(CDIH)=28.012 E(NCS )=0.000 E(NOE )=113.083 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2389.785 E(kin)=8445.069 temperature=499.589 | | Etotal =-10834.854 grad(E)=35.347 E(BOND)=2640.123 E(ANGL)=2338.290 | | E(DIHE)=1859.023 E(IMPR)=209.460 E(VDW )=394.999 E(ELEC)=-18400.374 | | E(HARM)=0.000 E(CDIH)=22.312 E(NCS )=0.000 E(NOE )=101.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.339 E(kin)=48.810 temperature=2.887 | | Etotal =56.470 grad(E)=0.180 E(BOND)=33.421 E(ANGL)=37.464 | | E(DIHE)=9.109 E(IMPR)=5.728 E(VDW )=10.181 E(ELEC)=40.212 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=6.388 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2117.815 E(kin)=8458.617 temperature=500.390 | | Etotal =-10576.432 grad(E)=35.483 E(BOND)=2684.116 E(ANGL)=2368.543 | | E(DIHE)=1915.654 E(IMPR)=198.191 E(VDW )=449.297 E(ELEC)=-18312.165 | | E(HARM)=0.000 E(CDIH)=22.061 E(NCS )=0.000 E(NOE )=97.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=498.475 E(kin)=53.549 temperature=3.168 | | Etotal =490.628 grad(E)=0.581 E(BOND)=86.748 E(ANGL)=48.662 | | E(DIHE)=83.954 E(IMPR)=12.568 E(VDW )=157.802 E(ELEC)=302.213 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=11.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2219.990 E(kin)=8403.872 temperature=497.152 | | Etotal =-10623.862 grad(E)=35.938 E(BOND)=2688.390 E(ANGL)=2311.750 | | E(DIHE)=1878.817 E(IMPR)=206.588 E(VDW )=261.624 E(ELEC)=-18087.720 | | E(HARM)=0.000 E(CDIH)=32.429 E(NCS )=0.000 E(NOE )=84.261 | | 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)=-2327.565 E(kin)=8437.686 temperature=499.152 | | Etotal =-10765.251 grad(E)=35.419 E(BOND)=2642.122 E(ANGL)=2353.034 | | E(DIHE)=1874.017 E(IMPR)=204.256 E(VDW )=263.535 E(ELEC)=-18229.442 | | E(HARM)=0.000 E(CDIH)=26.896 E(NCS )=0.000 E(NOE )=100.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.406 E(kin)=53.192 temperature=3.147 | | Etotal =73.593 grad(E)=0.319 E(BOND)=43.112 E(ANGL)=38.941 | | E(DIHE)=6.227 E(IMPR)=5.503 E(VDW )=48.762 E(ELEC)=78.847 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2123.193 E(kin)=8458.081 temperature=500.359 | | Etotal =-10581.274 grad(E)=35.481 E(BOND)=2683.039 E(ANGL)=2368.145 | | E(DIHE)=1914.587 E(IMPR)=198.346 E(VDW )=444.534 E(ELEC)=-18310.044 | | E(HARM)=0.000 E(CDIH)=22.185 E(NCS )=0.000 E(NOE )=97.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=493.195 E(kin)=53.642 temperature=3.173 | | Etotal =485.359 grad(E)=0.576 E(BOND)=86.163 E(ANGL)=48.499 | | E(DIHE)=83.137 E(IMPR)=12.474 E(VDW )=158.702 E(ELEC)=298.867 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=11.398 | | 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 673052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2216.579 E(kin)=8507.760 temperature=503.297 | | Etotal =-10724.338 grad(E)=35.344 E(BOND)=2657.024 E(ANGL)=2299.855 | | E(DIHE)=1870.270 E(IMPR)=194.440 E(VDW )=275.003 E(ELEC)=-18144.187 | | E(HARM)=0.000 E(CDIH)=25.748 E(NCS )=0.000 E(NOE )=97.508 | | 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)=-2192.052 E(kin)=8453.592 temperature=500.093 | | Etotal =-10645.644 grad(E)=35.473 E(BOND)=2653.984 E(ANGL)=2332.542 | | E(DIHE)=1880.376 E(IMPR)=199.884 E(VDW )=271.410 E(ELEC)=-18116.914 | | E(HARM)=0.000 E(CDIH)=28.766 E(NCS )=0.000 E(NOE )=104.308 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.785 E(kin)=48.945 temperature=2.895 | | Etotal =57.604 grad(E)=0.272 E(BOND)=36.731 E(ANGL)=36.506 | | E(DIHE)=12.353 E(IMPR)=3.642 E(VDW )=18.571 E(ELEC)=41.142 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=15.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2124.915 E(kin)=8457.968 temperature=500.352 | | Etotal =-10582.883 grad(E)=35.481 E(BOND)=2682.313 E(ANGL)=2367.255 | | E(DIHE)=1913.731 E(IMPR)=198.385 E(VDW )=440.206 E(ELEC)=-18305.216 | | E(HARM)=0.000 E(CDIH)=22.349 E(NCS )=0.000 E(NOE )=98.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=487.137 E(kin)=53.535 temperature=3.167 | | Etotal =479.445 grad(E)=0.570 E(BOND)=85.397 E(ANGL)=48.555 | | E(DIHE)=82.288 E(IMPR)=12.333 E(VDW )=159.046 E(ELEC)=296.715 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=11.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.01725 0.03534 -0.02342 ang. mom. [amu A/ps] : -86791.02206 156571.75696 -21374.45225 kin. ener. [Kcal/mol] : 0.70990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 671224 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)=-1004.297 E(kin)=8379.818 temperature=495.729 | | Etotal =-9384.115 grad(E)=34.821 E(BOND)=2608.332 E(ANGL)=2364.149 | | E(DIHE)=3117.116 E(IMPR)=272.216 E(VDW )=275.003 E(ELEC)=-18144.187 | | E(HARM)=0.000 E(CDIH)=25.748 E(NCS )=0.000 E(NOE )=97.508 | | 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 671659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1077.216 E(kin)=8515.825 temperature=503.775 | | Etotal =-9593.041 grad(E)=35.048 E(BOND)=2640.742 E(ANGL)=2319.681 | | E(DIHE)=2963.501 E(IMPR)=242.130 E(VDW )=248.360 E(ELEC)=-18130.570 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=103.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-961.244 E(kin)=8464.546 temperature=500.741 | | Etotal =-9425.791 grad(E)=35.658 E(BOND)=2660.737 E(ANGL)=2385.437 | | E(DIHE)=3007.191 E(IMPR)=245.622 E(VDW )=227.785 E(ELEC)=-18075.575 | | E(HARM)=0.000 E(CDIH)=24.182 E(NCS )=0.000 E(NOE )=98.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.032 E(kin)=74.633 temperature=4.415 | | Etotal =99.216 grad(E)=0.454 E(BOND)=43.101 E(ANGL)=44.117 | | E(DIHE)=54.272 E(IMPR)=9.672 E(VDW )=54.400 E(ELEC)=48.801 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=8.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1038.908 E(kin)=8471.345 temperature=501.143 | | Etotal =-9510.253 grad(E)=35.674 E(BOND)=2687.149 E(ANGL)=2440.763 | | E(DIHE)=2916.152 E(IMPR)=251.303 E(VDW )=250.064 E(ELEC)=-18183.272 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=109.718 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1086.623 E(kin)=8448.410 temperature=499.786 | | Etotal =-9535.032 grad(E)=35.493 E(BOND)=2644.981 E(ANGL)=2402.538 | | E(DIHE)=2940.587 E(IMPR)=242.106 E(VDW )=293.855 E(ELEC)=-18179.410 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=99.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.843 E(kin)=48.617 temperature=2.876 | | Etotal =53.233 grad(E)=0.275 E(BOND)=32.479 E(ANGL)=51.035 | | E(DIHE)=13.560 E(IMPR)=8.130 E(VDW )=26.797 E(ELEC)=40.088 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1023.934 E(kin)=8456.478 temperature=500.264 | | Etotal =-9480.411 grad(E)=35.576 E(BOND)=2652.859 E(ANGL)=2393.988 | | E(DIHE)=2973.889 E(IMPR)=243.864 E(VDW )=260.820 E(ELEC)=-18127.493 | | E(HARM)=0.000 E(CDIH)=22.463 E(NCS )=0.000 E(NOE )=99.198 | | 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 100 steps ----------------------- | E(kin)+E(total)=76.124 E(kin)=63.498 temperature=3.756 | | Etotal =96.552 grad(E)=0.384 E(BOND)=38.966 E(ANGL)=48.462 | | E(DIHE)=51.708 E(IMPR)=9.105 E(VDW )=54.129 E(ELEC)=68.482 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=9.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1200.037 E(kin)=8424.675 temperature=498.382 | | Etotal =-9624.712 grad(E)=35.656 E(BOND)=2672.259 E(ANGL)=2407.146 | | E(DIHE)=2907.174 E(IMPR)=233.261 E(VDW )=336.484 E(ELEC)=-18296.775 | | E(HARM)=0.000 E(CDIH)=18.762 E(NCS )=0.000 E(NOE )=96.976 | | 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)=-1134.679 E(kin)=8470.912 temperature=501.118 | | Etotal =-9605.591 grad(E)=35.469 E(BOND)=2645.780 E(ANGL)=2403.117 | | E(DIHE)=2908.633 E(IMPR)=244.682 E(VDW )=303.883 E(ELEC)=-18239.998 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=107.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.173 E(kin)=55.108 temperature=3.260 | | Etotal =81.309 grad(E)=0.290 E(BOND)=36.563 E(ANGL)=43.141 | | E(DIHE)=6.199 E(IMPR)=8.789 E(VDW )=22.802 E(ELEC)=40.225 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1060.849 E(kin)=8461.289 temperature=500.548 | | Etotal =-9522.138 grad(E)=35.540 E(BOND)=2650.500 E(ANGL)=2397.031 | | E(DIHE)=2952.137 E(IMPR)=244.137 E(VDW )=275.175 E(ELEC)=-18164.994 | | E(HARM)=0.000 E(CDIH)=21.949 E(NCS )=0.000 E(NOE )=101.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.210 E(kin)=61.209 temperature=3.621 | | Etotal =109.091 grad(E)=0.359 E(BOND)=38.327 E(ANGL)=46.953 | | E(DIHE)=52.360 E(IMPR)=9.010 E(VDW )=50.386 E(ELEC)=80.490 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=9.840 | | 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 675068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1200.793 E(kin)=8470.626 temperature=501.101 | | Etotal =-9671.420 grad(E)=34.808 E(BOND)=2555.669 E(ANGL)=2436.709 | | E(DIHE)=2921.393 E(IMPR)=252.908 E(VDW )=251.676 E(ELEC)=-18223.616 | | E(HARM)=0.000 E(CDIH)=31.903 E(NCS )=0.000 E(NOE )=101.939 | | 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)=-1205.405 E(kin)=8452.039 temperature=500.001 | | Etotal =-9657.443 grad(E)=35.377 E(BOND)=2632.044 E(ANGL)=2401.946 | | E(DIHE)=2917.317 E(IMPR)=237.930 E(VDW )=343.409 E(ELEC)=-18319.660 | | E(HARM)=0.000 E(CDIH)=25.237 E(NCS )=0.000 E(NOE )=104.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.700 E(kin)=52.413 temperature=3.101 | | Etotal =58.668 grad(E)=0.214 E(BOND)=39.856 E(ANGL)=44.860 | | E(DIHE)=12.271 E(IMPR)=8.423 E(VDW )=43.523 E(ELEC)=67.140 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=5.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1096.988 E(kin)=8458.977 temperature=500.412 | | Etotal =-9555.964 grad(E)=35.499 E(BOND)=2645.886 E(ANGL)=2398.260 | | E(DIHE)=2943.432 E(IMPR)=242.585 E(VDW )=292.233 E(ELEC)=-18203.661 | | E(HARM)=0.000 E(CDIH)=22.771 E(NCS )=0.000 E(NOE )=102.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.600 E(kin)=59.268 temperature=3.506 | | Etotal =114.973 grad(E)=0.336 E(BOND)=39.531 E(ANGL)=46.488 | | E(DIHE)=48.178 E(IMPR)=9.265 E(VDW )=57.014 E(ELEC)=102.329 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=8.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.04584 0.01604 0.07098 ang. mom. [amu A/ps] : 238982.53180-123241.34756 -77178.31136 kin. ener. [Kcal/mol] : 2.50659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1402.251 E(kin)=8145.086 temperature=481.843 | | Etotal =-9547.337 grad(E)=34.396 E(BOND)=2510.975 E(ANGL)=2504.323 | | E(DIHE)=2921.393 E(IMPR)=354.071 E(VDW )=251.676 E(ELEC)=-18223.616 | | E(HARM)=0.000 E(CDIH)=31.903 E(NCS )=0.000 E(NOE )=101.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1714.321 E(kin)=8071.430 temperature=477.485 | | Etotal =-9785.751 grad(E)=34.915 E(BOND)=2647.425 E(ANGL)=2254.862 | | E(DIHE)=2907.297 E(IMPR)=261.056 E(VDW )=304.959 E(ELEC)=-18275.030 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=98.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1638.259 E(kin)=8068.723 temperature=477.325 | | Etotal =-9706.982 grad(E)=34.915 E(BOND)=2579.754 E(ANGL)=2345.812 | | E(DIHE)=2915.984 E(IMPR)=285.533 E(VDW )=223.874 E(ELEC)=-18189.430 | | E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=107.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.911 E(kin)=68.040 temperature=4.025 | | Etotal =84.350 grad(E)=0.434 E(BOND)=46.700 E(ANGL)=47.490 | | E(DIHE)=13.123 E(IMPR)=15.644 E(VDW )=31.904 E(ELEC)=34.584 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2027.610 E(kin)=8065.773 temperature=477.151 | | Etotal =-10093.383 grad(E)=34.555 E(BOND)=2568.078 E(ANGL)=2267.115 | | E(DIHE)=2925.226 E(IMPR)=271.356 E(VDW )=304.051 E(ELEC)=-18540.152 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=99.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.176 E(kin)=8068.443 temperature=477.309 | | Etotal =-9985.619 grad(E)=34.598 E(BOND)=2546.303 E(ANGL)=2298.796 | | E(DIHE)=2916.724 E(IMPR)=264.163 E(VDW )=285.886 E(ELEC)=-18427.702 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=109.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.906 E(kin)=46.459 temperature=2.748 | | Etotal =72.055 grad(E)=0.165 E(BOND)=29.844 E(ANGL)=30.419 | | E(DIHE)=10.276 E(IMPR)=10.338 E(VDW )=20.671 E(ELEC)=78.803 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=12.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1777.717 E(kin)=8068.583 temperature=477.317 | | Etotal =-9846.300 grad(E)=34.756 E(BOND)=2563.029 E(ANGL)=2322.304 | | E(DIHE)=2916.354 E(IMPR)=274.848 E(VDW )=254.880 E(ELEC)=-18308.566 | | E(HARM)=0.000 E(CDIH)=22.269 E(NCS )=0.000 E(NOE )=108.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.537 E(kin)=58.258 temperature=3.446 | | Etotal =159.885 grad(E)=0.365 E(BOND)=42.609 E(ANGL)=46.292 | | E(DIHE)=11.791 E(IMPR)=17.029 E(VDW )=41.036 E(ELEC)=133.777 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=10.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1986.088 E(kin)=8017.929 temperature=474.320 | | Etotal =-10004.017 grad(E)=34.547 E(BOND)=2536.992 E(ANGL)=2306.197 | | E(DIHE)=2934.614 E(IMPR)=279.528 E(VDW )=295.589 E(ELEC)=-18474.495 | | E(HARM)=0.000 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=97.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.063 E(kin)=8022.968 temperature=474.618 | | Etotal =-10052.031 grad(E)=34.501 E(BOND)=2534.432 E(ANGL)=2323.132 | | E(DIHE)=2926.629 E(IMPR)=282.502 E(VDW )=336.632 E(ELEC)=-18571.764 | | E(HARM)=0.000 E(CDIH)=22.474 E(NCS )=0.000 E(NOE )=93.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.262 E(kin)=46.952 temperature=2.778 | | Etotal =59.624 grad(E)=0.224 E(BOND)=30.969 E(ANGL)=32.565 | | E(DIHE)=10.080 E(IMPR)=8.287 E(VDW )=44.509 E(ELEC)=58.114 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1861.499 E(kin)=8053.378 temperature=476.417 | | Etotal =-9914.877 grad(E)=34.671 E(BOND)=2553.496 E(ANGL)=2322.580 | | E(DIHE)=2919.779 E(IMPR)=277.399 E(VDW )=282.131 E(ELEC)=-18396.298 | | E(HARM)=0.000 E(CDIH)=22.338 E(NCS )=0.000 E(NOE )=103.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.166 E(kin)=58.820 temperature=3.480 | | Etotal =166.231 grad(E)=0.346 E(BOND)=41.374 E(ANGL)=42.217 | | E(DIHE)=12.248 E(IMPR)=15.140 E(VDW )=57.168 E(ELEC)=168.674 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=11.874 | | 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 677134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2016.721 E(kin)=8012.674 temperature=474.009 | | Etotal =-10029.395 grad(E)=34.232 E(BOND)=2536.310 E(ANGL)=2270.596 | | E(DIHE)=2948.499 E(IMPR)=254.106 E(VDW )=321.272 E(ELEC)=-18480.797 | | E(HARM)=0.000 E(CDIH)=18.742 E(NCS )=0.000 E(NOE )=101.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.978 E(kin)=8032.193 temperature=475.164 | | Etotal =-10060.172 grad(E)=34.425 E(BOND)=2533.138 E(ANGL)=2269.450 | | E(DIHE)=2935.493 E(IMPR)=276.214 E(VDW )=264.123 E(ELEC)=-18461.961 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=103.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.435 E(kin)=41.633 temperature=2.463 | | Etotal =44.651 grad(E)=0.253 E(BOND)=33.242 E(ANGL)=24.739 | | E(DIHE)=13.600 E(IMPR)=9.906 E(VDW )=28.205 E(ELEC)=21.624 | | E(HARM)=0.000 E(CDIH)=6.202 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 200 steps ----------------------------- | E(kin)+E(total)=-1903.119 E(kin)=8048.082 temperature=476.104 | | Etotal =-9951.201 grad(E)=34.610 E(BOND)=2548.407 E(ANGL)=2309.298 | | E(DIHE)=2923.708 E(IMPR)=277.103 E(VDW )=277.629 E(ELEC)=-18412.714 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=103.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.027 E(kin)=55.788 temperature=3.300 | | Etotal =158.686 grad(E)=0.343 E(BOND)=40.470 E(ANGL)=44.933 | | E(DIHE)=14.320 E(IMPR)=14.026 E(VDW )=52.066 E(ELEC)=149.209 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=10.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.02556 -0.02972 -0.01791 ang. mom. [amu A/ps] : -85909.21134 -5356.93873 70346.16997 kin. ener. [Kcal/mol] : 0.62927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2212.785 E(kin)=7699.099 temperature=455.459 | | Etotal =-9911.884 grad(E)=33.853 E(BOND)=2489.667 E(ANGL)=2333.107 | | E(DIHE)=2948.499 E(IMPR)=355.749 E(VDW )=321.272 E(ELEC)=-18480.797 | | E(HARM)=0.000 E(CDIH)=18.742 E(NCS )=0.000 E(NOE )=101.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2723.325 E(kin)=7609.164 temperature=450.139 | | Etotal =-10332.488 grad(E)=33.729 E(BOND)=2494.441 E(ANGL)=2195.413 | | E(DIHE)=2899.870 E(IMPR)=318.989 E(VDW )=251.514 E(ELEC)=-18602.497 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=100.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2548.271 E(kin)=7668.856 temperature=453.670 | | Etotal =-10217.127 grad(E)=33.901 E(BOND)=2483.823 E(ANGL)=2209.531 | | E(DIHE)=2920.436 E(IMPR)=316.233 E(VDW )=299.320 E(ELEC)=-18567.582 | | E(HARM)=0.000 E(CDIH)=18.910 E(NCS )=0.000 E(NOE )=102.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.225 E(kin)=58.268 temperature=3.447 | | Etotal =133.093 grad(E)=0.307 E(BOND)=49.156 E(ANGL)=42.743 | | E(DIHE)=16.168 E(IMPR)=11.798 E(VDW )=22.923 E(ELEC)=64.824 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=7.450 | | 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 681391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2908.699 E(kin)=7655.630 temperature=452.888 | | Etotal =-10564.329 grad(E)=33.595 E(BOND)=2503.228 E(ANGL)=2094.177 | | E(DIHE)=2915.018 E(IMPR)=278.205 E(VDW )=396.181 E(ELEC)=-18869.030 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=98.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2798.438 E(kin)=7631.492 temperature=451.460 | | Etotal =-10429.930 grad(E)=33.669 E(BOND)=2454.690 E(ANGL)=2165.530 | | E(DIHE)=2912.458 E(IMPR)=306.013 E(VDW )=303.747 E(ELEC)=-18683.480 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=94.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.131 E(kin)=38.973 temperature=2.306 | | Etotal =79.361 grad(E)=0.209 E(BOND)=37.682 E(ANGL)=33.008 | | E(DIHE)=11.488 E(IMPR)=16.489 E(VDW )=63.701 E(ELEC)=107.596 | | E(HARM)=0.000 E(CDIH)=3.900 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2673.354 E(kin)=7650.174 temperature=452.565 | | Etotal =-10323.529 grad(E)=33.785 E(BOND)=2469.257 E(ANGL)=2187.530 | | E(DIHE)=2916.447 E(IMPR)=311.123 E(VDW )=301.533 E(ELEC)=-18625.531 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=98.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.391 E(kin)=52.972 temperature=3.134 | | Etotal =152.732 grad(E)=0.287 E(BOND)=46.155 E(ANGL)=44.071 | | E(DIHE)=14.581 E(IMPR)=15.220 E(VDW )=47.922 E(ELEC)=106.055 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.367 | | 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 683617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3118.308 E(kin)=7610.846 temperature=450.238 | | Etotal =-10729.154 grad(E)=33.312 E(BOND)=2421.165 E(ANGL)=2206.519 | | E(DIHE)=2896.260 E(IMPR)=286.750 E(VDW )=373.511 E(ELEC)=-19027.960 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=97.709 | | 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)=-3000.620 E(kin)=7630.883 temperature=451.424 | | Etotal =-10631.503 grad(E)=33.466 E(BOND)=2444.135 E(ANGL)=2135.785 | | E(DIHE)=2894.025 E(IMPR)=288.975 E(VDW )=398.800 E(ELEC)=-18905.057 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=95.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.163 E(kin)=42.072 temperature=2.489 | | Etotal =69.464 grad(E)=0.140 E(BOND)=29.217 E(ANGL)=29.653 | | E(DIHE)=11.926 E(IMPR)=5.899 E(VDW )=26.123 E(ELEC)=60.551 | | E(HARM)=0.000 E(CDIH)=3.633 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2782.443 E(kin)=7643.744 temperature=452.184 | | Etotal =-10426.187 grad(E)=33.679 E(BOND)=2460.883 E(ANGL)=2170.282 | | E(DIHE)=2908.973 E(IMPR)=303.740 E(VDW )=333.956 E(ELEC)=-18718.706 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=97.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.009 E(kin)=50.433 temperature=2.983 | | Etotal =195.543 grad(E)=0.290 E(BOND)=42.953 E(ANGL)=46.722 | | E(DIHE)=17.346 E(IMPR)=16.584 E(VDW )=62.136 E(ELEC)=161.505 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=7.232 | | 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 686210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2933.924 E(kin)=7584.315 temperature=448.669 | | Etotal =-10518.240 grad(E)=33.467 E(BOND)=2432.129 E(ANGL)=2220.837 | | E(DIHE)=2890.986 E(IMPR)=323.909 E(VDW )=501.328 E(ELEC)=-18999.732 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=100.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3033.782 E(kin)=7583.728 temperature=448.634 | | Etotal =-10617.511 grad(E)=33.377 E(BOND)=2442.491 E(ANGL)=2179.192 | | E(DIHE)=2889.867 E(IMPR)=297.884 E(VDW )=453.629 E(ELEC)=-19000.045 | | E(HARM)=0.000 E(CDIH)=18.389 E(NCS )=0.000 E(NOE )=101.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.451 E(kin)=35.588 temperature=2.105 | | Etotal =57.959 grad(E)=0.109 E(BOND)=41.075 E(ANGL)=28.067 | | E(DIHE)=7.232 E(IMPR)=11.129 E(VDW )=24.859 E(ELEC)=22.202 | | E(HARM)=0.000 E(CDIH)=5.202 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2845.278 E(kin)=7628.740 temperature=451.297 | | Etotal =-10474.018 grad(E)=33.603 E(BOND)=2456.285 E(ANGL)=2172.509 | | E(DIHE)=2904.196 E(IMPR)=302.276 E(VDW )=363.874 E(ELEC)=-18789.041 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=98.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.697 E(kin)=53.848 temperature=3.185 | | Etotal =190.738 grad(E)=0.288 E(BOND)=43.231 E(ANGL)=43.000 | | E(DIHE)=17.526 E(IMPR)=15.610 E(VDW )=75.733 E(ELEC)=185.815 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=7.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.01237 -0.03541 0.07254 ang. mom. [amu A/ps] : 148310.34316 -89059.06138 131327.69824 kin. ener. [Kcal/mol] : 2.25956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3224.748 E(kin)=7145.933 temperature=422.735 | | Etotal =-10370.681 grad(E)=33.174 E(BOND)=2388.759 E(ANGL)=2282.202 | | E(DIHE)=2890.986 E(IMPR)=453.472 E(VDW )=501.328 E(ELEC)=-18999.732 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=100.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3786.662 E(kin)=7179.259 temperature=424.707 | | Etotal =-10965.921 grad(E)=32.472 E(BOND)=2312.072 E(ANGL)=2104.672 | | E(DIHE)=2876.442 E(IMPR)=345.004 E(VDW )=440.420 E(ELEC)=-19175.951 | | E(HARM)=0.000 E(CDIH)=22.645 E(NCS )=0.000 E(NOE )=108.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.587 E(kin)=7253.868 temperature=429.120 | | Etotal =-10817.455 grad(E)=32.583 E(BOND)=2376.635 E(ANGL)=2116.348 | | E(DIHE)=2871.264 E(IMPR)=365.517 E(VDW )=445.670 E(ELEC)=-19110.314 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=100.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.978 E(kin)=56.145 temperature=3.321 | | Etotal =173.354 grad(E)=0.378 E(BOND)=48.956 E(ANGL)=51.637 | | E(DIHE)=10.881 E(IMPR)=33.380 E(VDW )=27.968 E(ELEC)=70.487 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3910.107 E(kin)=7145.864 temperature=422.731 | | Etotal =-11055.971 grad(E)=32.441 E(BOND)=2407.615 E(ANGL)=1975.396 | | E(DIHE)=2916.639 E(IMPR)=308.426 E(VDW )=382.362 E(ELEC)=-19171.750 | | E(HARM)=0.000 E(CDIH)=24.177 E(NCS )=0.000 E(NOE )=101.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.170 E(kin)=7198.623 temperature=425.852 | | Etotal =-11064.793 grad(E)=32.288 E(BOND)=2340.047 E(ANGL)=2013.210 | | E(DIHE)=2896.280 E(IMPR)=312.229 E(VDW )=365.259 E(ELEC)=-19109.557 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=99.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.780 E(kin)=39.190 temperature=2.318 | | Etotal =65.957 grad(E)=0.153 E(BOND)=33.768 E(ANGL)=34.532 | | E(DIHE)=13.808 E(IMPR)=10.577 E(VDW )=47.117 E(ELEC)=37.839 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3714.878 E(kin)=7226.246 temperature=427.486 | | Etotal =-10941.124 grad(E)=32.435 E(BOND)=2358.341 E(ANGL)=2064.779 | | E(DIHE)=2883.772 E(IMPR)=338.873 E(VDW )=405.465 E(ELEC)=-19109.935 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=99.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.760 E(kin)=55.741 temperature=3.298 | | Etotal =180.264 grad(E)=0.324 E(BOND)=45.860 E(ANGL)=67.740 | | E(DIHE)=17.635 E(IMPR)=36.372 E(VDW )=55.836 E(ELEC)=56.571 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3900.253 E(kin)=7216.341 temperature=426.900 | | Etotal =-11116.594 grad(E)=31.735 E(BOND)=2325.434 E(ANGL)=2018.399 | | E(DIHE)=2920.173 E(IMPR)=328.321 E(VDW )=448.387 E(ELEC)=-19272.293 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=99.463 | | 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)=-3913.869 E(kin)=7183.250 temperature=424.943 | | Etotal =-11097.120 grad(E)=32.255 E(BOND)=2331.604 E(ANGL)=2028.864 | | E(DIHE)=2921.406 E(IMPR)=326.980 E(VDW )=427.871 E(ELEC)=-19257.112 | | E(HARM)=0.000 E(CDIH)=17.514 E(NCS )=0.000 E(NOE )=105.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.676 E(kin)=44.418 temperature=2.628 | | Etotal =47.936 grad(E)=0.308 E(BOND)=34.846 E(ANGL)=27.367 | | E(DIHE)=12.195 E(IMPR)=10.413 E(VDW )=27.007 E(ELEC)=46.370 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3781.209 E(kin)=7211.914 temperature=426.638 | | Etotal =-10993.123 grad(E)=32.375 E(BOND)=2349.428 E(ANGL)=2052.807 | | E(DIHE)=2896.317 E(IMPR)=334.909 E(VDW )=412.933 E(ELEC)=-19158.994 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=101.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.176 E(kin)=56.034 temperature=3.315 | | Etotal =166.844 grad(E)=0.330 E(BOND)=44.337 E(ANGL)=59.962 | | E(DIHE)=23.909 E(IMPR)=30.815 E(VDW )=49.327 E(ELEC)=87.543 | | E(HARM)=0.000 E(CDIH)=4.590 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 | ------------------------------------------------------------------------------- NBONDS: found 689771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3864.942 E(kin)=7177.488 temperature=424.602 | | Etotal =-11042.430 grad(E)=32.202 E(BOND)=2365.650 E(ANGL)=2008.057 | | E(DIHE)=2913.375 E(IMPR)=313.332 E(VDW )=346.626 E(ELEC)=-19095.766 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=91.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3858.245 E(kin)=7180.192 temperature=424.762 | | Etotal =-11038.436 grad(E)=32.288 E(BOND)=2335.948 E(ANGL)=2049.057 | | E(DIHE)=2913.976 E(IMPR)=329.306 E(VDW )=399.719 E(ELEC)=-19183.803 | | E(HARM)=0.000 E(CDIH)=18.609 E(NCS )=0.000 E(NOE )=98.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.058 E(kin)=37.875 temperature=2.241 | | Etotal =39.138 grad(E)=0.191 E(BOND)=33.030 E(ANGL)=37.273 | | E(DIHE)=7.487 E(IMPR)=12.123 E(VDW )=58.679 E(ELEC)=56.851 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=8.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3800.468 E(kin)=7203.983 temperature=426.169 | | Etotal =-11004.451 grad(E)=32.354 E(BOND)=2346.058 E(ANGL)=2051.870 | | E(DIHE)=2900.731 E(IMPR)=333.508 E(VDW )=409.630 E(ELEC)=-19165.196 | | E(HARM)=0.000 E(CDIH)=18.046 E(NCS )=0.000 E(NOE )=100.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.793 E(kin)=53.872 temperature=3.187 | | Etotal =147.125 grad(E)=0.303 E(BOND)=42.203 E(ANGL)=55.196 | | E(DIHE)=22.388 E(IMPR)=27.473 E(VDW )=52.138 E(ELEC)=81.678 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.03197 0.01213 -0.05916 ang. mom. [amu A/ps] :-139264.50586 106967.13984 215056.47879 kin. ener. [Kcal/mol] : 1.58202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4142.101 E(kin)=6761.801 temperature=400.011 | | Etotal =-10903.902 grad(E)=31.925 E(BOND)=2320.929 E(ANGL)=2065.974 | | E(DIHE)=2913.375 E(IMPR)=438.664 E(VDW )=346.626 E(ELEC)=-19095.766 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=91.434 | | 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 690261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4684.046 E(kin)=6795.253 temperature=401.990 | | Etotal =-11479.299 grad(E)=31.077 E(BOND)=2240.539 E(ANGL)=1898.338 | | E(DIHE)=2894.826 E(IMPR)=357.720 E(VDW )=277.652 E(ELEC)=-19262.198 | | E(HARM)=0.000 E(CDIH)=18.273 E(NCS )=0.000 E(NOE )=95.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4435.378 E(kin)=6828.143 temperature=403.936 | | Etotal =-11263.521 grad(E)=31.529 E(BOND)=2255.601 E(ANGL)=1940.388 | | E(DIHE)=2900.039 E(IMPR)=355.393 E(VDW )=318.985 E(ELEC)=-19152.054 | | E(HARM)=0.000 E(CDIH)=20.465 E(NCS )=0.000 E(NOE )=97.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.657 E(kin)=41.019 temperature=2.427 | | Etotal =151.627 grad(E)=0.280 E(BOND)=39.636 E(ANGL)=49.831 | | E(DIHE)=8.635 E(IMPR)=20.707 E(VDW )=28.801 E(ELEC)=70.448 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=4.271 | | 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 689262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4728.071 E(kin)=6759.726 temperature=399.888 | | Etotal =-11487.797 grad(E)=31.265 E(BOND)=2237.178 E(ANGL)=1876.594 | | E(DIHE)=2916.490 E(IMPR)=328.704 E(VDW )=417.931 E(ELEC)=-19387.030 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=101.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4742.470 E(kin)=6766.939 temperature=400.315 | | Etotal =-11509.410 grad(E)=31.160 E(BOND)=2225.064 E(ANGL)=1895.916 | | E(DIHE)=2904.268 E(IMPR)=338.873 E(VDW )=402.578 E(ELEC)=-19393.397 | | E(HARM)=0.000 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=98.292 | | 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)=26.283 E(kin)=36.489 temperature=2.159 | | Etotal =38.689 grad(E)=0.212 E(BOND)=32.260 E(ANGL)=37.504 | | E(DIHE)=8.510 E(IMPR)=11.206 E(VDW )=52.742 E(ELEC)=81.587 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4588.924 E(kin)=6797.541 temperature=402.125 | | Etotal =-11386.465 grad(E)=31.345 E(BOND)=2240.332 E(ANGL)=1918.152 | | E(DIHE)=2902.153 E(IMPR)=347.133 E(VDW )=360.782 E(ELEC)=-19272.726 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=97.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.904 E(kin)=49.432 temperature=2.924 | | Etotal =165.406 grad(E)=0.309 E(BOND)=39.230 E(ANGL)=49.389 | | E(DIHE)=8.830 E(IMPR)=18.585 E(VDW )=59.603 E(ELEC)=142.728 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=3.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4792.166 E(kin)=6779.566 temperature=401.062 | | Etotal =-11571.732 grad(E)=31.514 E(BOND)=2236.735 E(ANGL)=1909.657 | | E(DIHE)=2883.468 E(IMPR)=318.966 E(VDW )=407.660 E(ELEC)=-19442.982 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=99.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4746.215 E(kin)=6771.320 temperature=400.574 | | Etotal =-11517.535 grad(E)=31.232 E(BOND)=2243.544 E(ANGL)=1895.543 | | E(DIHE)=2898.100 E(IMPR)=312.707 E(VDW )=431.260 E(ELEC)=-19415.399 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=99.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.168 E(kin)=33.031 temperature=1.954 | | Etotal =42.138 grad(E)=0.245 E(BOND)=25.566 E(ANGL)=29.906 | | E(DIHE)=14.402 E(IMPR)=13.156 E(VDW )=22.179 E(ELEC)=24.015 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4641.354 E(kin)=6788.801 temperature=401.608 | | Etotal =-11430.155 grad(E)=31.307 E(BOND)=2241.403 E(ANGL)=1910.616 | | E(DIHE)=2900.802 E(IMPR)=335.658 E(VDW )=384.274 E(ELEC)=-19320.283 | | E(HARM)=0.000 E(CDIH)=18.916 E(NCS )=0.000 E(NOE )=98.459 | | 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)=173.665 E(kin)=46.319 temperature=2.740 | | Etotal =150.495 grad(E)=0.294 E(BOND)=35.301 E(ANGL)=45.143 | | E(DIHE)=11.170 E(IMPR)=23.480 E(VDW )=60.300 E(ELEC)=135.265 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4878.028 E(kin)=6802.545 temperature=402.421 | | Etotal =-11680.572 grad(E)=31.080 E(BOND)=2252.889 E(ANGL)=1884.680 | | E(DIHE)=2909.986 E(IMPR)=305.195 E(VDW )=512.805 E(ELEC)=-19651.316 | | E(HARM)=0.000 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=86.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4853.402 E(kin)=6771.628 temperature=400.592 | | Etotal =-11625.029 grad(E)=31.142 E(BOND)=2233.386 E(ANGL)=1896.962 | | E(DIHE)=2903.610 E(IMPR)=329.227 E(VDW )=475.874 E(ELEC)=-19575.066 | | E(HARM)=0.000 E(CDIH)=15.198 E(NCS )=0.000 E(NOE )=95.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.985 E(kin)=39.073 temperature=2.311 | | Etotal =43.757 grad(E)=0.350 E(BOND)=36.772 E(ANGL)=31.861 | | E(DIHE)=7.461 E(IMPR)=6.652 E(VDW )=44.112 E(ELEC)=65.288 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=14.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4694.366 E(kin)=6784.508 temperature=401.354 | | Etotal =-11478.874 grad(E)=31.266 E(BOND)=2239.398 E(ANGL)=1907.202 | | E(DIHE)=2901.504 E(IMPR)=334.050 E(VDW )=407.174 E(ELEC)=-19383.979 | | E(HARM)=0.000 E(CDIH)=17.987 E(NCS )=0.000 E(NOE )=97.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.494 E(kin)=45.233 temperature=2.676 | | Etotal =156.798 grad(E)=0.317 E(BOND)=35.843 E(ANGL)=42.628 | | E(DIHE)=10.439 E(IMPR)=20.792 E(VDW )=69.187 E(ELEC)=164.193 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=8.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.01774 -0.02108 -0.03451 ang. mom. [amu A/ps] : 36541.23109 44861.34322 6967.32952 kin. ener. [Kcal/mol] : 0.66096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5170.402 E(kin)=6370.501 temperature=376.863 | | Etotal =-11540.903 grad(E)=30.913 E(BOND)=2214.979 E(ANGL)=1940.181 | | E(DIHE)=2909.986 E(IMPR)=427.273 E(VDW )=512.805 E(ELEC)=-19651.316 | | E(HARM)=0.000 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=86.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5595.550 E(kin)=6357.359 temperature=376.085 | | Etotal =-11952.909 grad(E)=30.106 E(BOND)=2125.496 E(ANGL)=1795.984 | | E(DIHE)=2897.408 E(IMPR)=329.603 E(VDW )=419.958 E(ELEC)=-19643.760 | | E(HARM)=0.000 E(CDIH)=16.234 E(NCS )=0.000 E(NOE )=106.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5472.669 E(kin)=6390.458 temperature=378.043 | | Etotal =-11863.127 grad(E)=30.206 E(BOND)=2157.237 E(ANGL)=1838.255 | | E(DIHE)=2909.423 E(IMPR)=342.984 E(VDW )=429.983 E(ELEC)=-19650.649 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=93.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.823 E(kin)=51.990 temperature=3.076 | | Etotal =99.856 grad(E)=0.287 E(BOND)=37.179 E(ANGL)=47.722 | | E(DIHE)=6.609 E(IMPR)=26.043 E(VDW )=34.931 E(ELEC)=46.327 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=11.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5837.923 E(kin)=6314.920 temperature=373.575 | | Etotal =-12152.843 grad(E)=29.906 E(BOND)=2137.805 E(ANGL)=1726.332 | | E(DIHE)=2914.570 E(IMPR)=332.880 E(VDW )=544.435 E(ELEC)=-19915.458 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=96.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5770.428 E(kin)=6367.768 temperature=376.701 | | Etotal =-12138.196 grad(E)=29.882 E(BOND)=2126.190 E(ANGL)=1757.954 | | E(DIHE)=2901.663 E(IMPR)=318.399 E(VDW )=475.439 E(ELEC)=-19832.379 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=100.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.982 E(kin)=33.688 temperature=1.993 | | Etotal =65.168 grad(E)=0.153 E(BOND)=26.650 E(ANGL)=24.069 | | E(DIHE)=4.549 E(IMPR)=12.755 E(VDW )=39.922 E(ELEC)=73.306 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5621.548 E(kin)=6379.113 temperature=377.372 | | Etotal =-12000.662 grad(E)=30.044 E(BOND)=2141.714 E(ANGL)=1798.104 | | E(DIHE)=2905.543 E(IMPR)=330.692 E(VDW )=452.711 E(ELEC)=-19741.514 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=96.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.616 E(kin)=45.251 temperature=2.677 | | Etotal =161.322 grad(E)=0.281 E(BOND)=35.878 E(ANGL)=55.140 | | E(DIHE)=6.873 E(IMPR)=23.907 E(VDW )=43.858 E(ELEC)=109.619 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=10.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5895.999 E(kin)=6345.295 temperature=375.372 | | Etotal =-12241.294 grad(E)=29.764 E(BOND)=2100.633 E(ANGL)=1747.866 | | E(DIHE)=2912.105 E(IMPR)=337.000 E(VDW )=484.701 E(ELEC)=-19935.155 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=99.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5876.841 E(kin)=6346.574 temperature=375.447 | | Etotal =-12223.415 grad(E)=29.778 E(BOND)=2115.867 E(ANGL)=1747.530 | | E(DIHE)=2903.418 E(IMPR)=320.787 E(VDW )=547.864 E(ELEC)=-19977.412 | | E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=103.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.873 E(kin)=28.354 temperature=1.677 | | Etotal =31.453 grad(E)=0.130 E(BOND)=27.335 E(ANGL)=17.197 | | E(DIHE)=6.397 E(IMPR)=10.001 E(VDW )=19.621 E(ELEC)=27.083 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5706.646 E(kin)=6368.267 temperature=376.730 | | Etotal =-12074.913 grad(E)=29.955 E(BOND)=2133.098 E(ANGL)=1781.246 | | E(DIHE)=2904.834 E(IMPR)=327.390 E(VDW )=484.429 E(ELEC)=-19820.147 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=99.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.338 E(kin)=43.225 temperature=2.557 | | Etotal =169.429 grad(E)=0.272 E(BOND)=35.435 E(ANGL)=51.903 | | E(DIHE)=6.793 E(IMPR)=20.885 E(VDW )=58.504 E(ELEC)=143.602 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=10.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5944.528 E(kin)=6334.462 temperature=374.731 | | Etotal =-12278.990 grad(E)=29.842 E(BOND)=2122.003 E(ANGL)=1743.081 | | E(DIHE)=2923.427 E(IMPR)=330.584 E(VDW )=568.444 E(ELEC)=-20082.744 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=97.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5919.565 E(kin)=6345.297 temperature=375.372 | | Etotal =-12264.862 grad(E)=29.761 E(BOND)=2110.045 E(ANGL)=1741.561 | | E(DIHE)=2906.980 E(IMPR)=318.327 E(VDW )=549.476 E(ELEC)=-20006.329 | | E(HARM)=0.000 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=98.283 | | 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)=11.633 E(kin)=30.565 temperature=1.808 | | Etotal =32.149 grad(E)=0.225 E(BOND)=37.295 E(ANGL)=18.203 | | E(DIHE)=13.511 E(IMPR)=11.591 E(VDW )=61.443 E(ELEC)=76.218 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5759.876 E(kin)=6362.524 temperature=376.391 | | Etotal =-12122.400 grad(E)=29.907 E(BOND)=2127.335 E(ANGL)=1771.325 | | E(DIHE)=2905.371 E(IMPR)=325.124 E(VDW )=500.691 E(ELEC)=-19866.692 | | E(HARM)=0.000 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=98.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.229 E(kin)=41.638 temperature=2.463 | | Etotal =168.977 grad(E)=0.274 E(BOND)=37.271 E(ANGL)=48.975 | | E(DIHE)=9.006 E(IMPR)=19.394 E(VDW )=65.606 E(ELEC)=153.029 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=9.245 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.01144 0.00537 -0.02136 ang. mom. [amu A/ps] :-221879.79481 30443.72940 28545.61563 kin. ener. [Kcal/mol] : 0.20868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6202.258 E(kin)=5930.810 temperature=350.852 | | Etotal =-12133.068 grad(E)=29.773 E(BOND)=2084.856 E(ANGL)=1793.915 | | E(DIHE)=2923.427 E(IMPR)=462.818 E(VDW )=568.444 E(ELEC)=-20082.744 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=97.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6707.072 E(kin)=5924.350 temperature=350.469 | | Etotal =-12631.423 grad(E)=29.108 E(BOND)=1999.097 E(ANGL)=1672.656 | | E(DIHE)=2926.461 E(IMPR)=313.004 E(VDW )=503.648 E(ELEC)=-20155.294 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=97.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6507.935 E(kin)=5977.689 temperature=353.625 | | Etotal =-12485.623 grad(E)=29.265 E(BOND)=2039.279 E(ANGL)=1735.252 | | E(DIHE)=2916.955 E(IMPR)=341.550 E(VDW )=549.253 E(ELEC)=-20185.000 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=101.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.687 E(kin)=43.568 temperature=2.577 | | Etotal =141.894 grad(E)=0.301 E(BOND)=27.235 E(ANGL)=37.420 | | E(DIHE)=11.805 E(IMPR)=36.783 E(VDW )=37.090 E(ELEC)=51.767 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6682.256 E(kin)=5946.657 temperature=351.789 | | Etotal =-12628.914 grad(E)=29.431 E(BOND)=2002.793 E(ANGL)=1691.367 | | E(DIHE)=2912.746 E(IMPR)=335.581 E(VDW )=579.914 E(ELEC)=-20257.109 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=91.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6719.964 E(kin)=5916.006 temperature=349.976 | | Etotal =-12635.970 grad(E)=28.999 E(BOND)=2017.114 E(ANGL)=1684.094 | | E(DIHE)=2923.100 E(IMPR)=324.481 E(VDW )=508.912 E(ELEC)=-20208.003 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=99.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.199 E(kin)=42.262 temperature=2.500 | | Etotal =47.552 grad(E)=0.364 E(BOND)=31.648 E(ANGL)=28.403 | | E(DIHE)=8.288 E(IMPR)=12.450 E(VDW )=41.106 E(ELEC)=34.214 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6613.949 E(kin)=5946.847 temperature=351.800 | | Etotal =-12560.797 grad(E)=29.132 E(BOND)=2028.197 E(ANGL)=1709.673 | | E(DIHE)=2920.027 E(IMPR)=333.016 E(VDW )=529.083 E(ELEC)=-20196.502 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=100.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.637 E(kin)=52.852 temperature=3.127 | | Etotal =129.802 grad(E)=0.360 E(BOND)=31.536 E(ANGL)=41.926 | | E(DIHE)=10.652 E(IMPR)=28.755 E(VDW )=44.040 E(ELEC)=45.359 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6942.255 E(kin)=5880.659 temperature=347.885 | | Etotal =-12822.914 grad(E)=29.156 E(BOND)=2008.369 E(ANGL)=1686.311 | | E(DIHE)=2928.036 E(IMPR)=315.335 E(VDW )=547.860 E(ELEC)=-20417.075 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=96.829 | | 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)=-6874.478 E(kin)=5946.329 temperature=351.770 | | Etotal =-12820.807 grad(E)=28.790 E(BOND)=2004.386 E(ANGL)=1658.578 | | E(DIHE)=2927.380 E(IMPR)=322.301 E(VDW )=605.372 E(ELEC)=-20443.704 | | E(HARM)=0.000 E(CDIH)=12.981 E(NCS )=0.000 E(NOE )=91.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.135 E(kin)=40.464 temperature=2.394 | | Etotal =74.244 grad(E)=0.250 E(BOND)=31.747 E(ANGL)=36.554 | | E(DIHE)=9.760 E(IMPR)=12.403 E(VDW )=23.348 E(ELEC)=72.461 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6700.792 E(kin)=5946.675 temperature=351.790 | | Etotal =-12647.467 grad(E)=29.018 E(BOND)=2020.260 E(ANGL)=1692.642 | | E(DIHE)=2922.478 E(IMPR)=329.444 E(VDW )=554.512 E(ELEC)=-20278.903 | | E(HARM)=0.000 E(CDIH)=14.465 E(NCS )=0.000 E(NOE )=97.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.312 E(kin)=49.072 temperature=2.903 | | Etotal =167.610 grad(E)=0.365 E(BOND)=33.540 E(ANGL)=46.877 | | E(DIHE)=10.927 E(IMPR)=25.060 E(VDW )=52.612 E(ELEC)=129.235 | | E(HARM)=0.000 E(CDIH)=3.349 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 698047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6941.919 E(kin)=5922.440 temperature=350.357 | | Etotal =-12864.360 grad(E)=28.775 E(BOND)=1992.828 E(ANGL)=1677.625 | | E(DIHE)=2904.876 E(IMPR)=322.032 E(VDW )=710.356 E(ELEC)=-20577.593 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=89.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6933.069 E(kin)=5916.914 temperature=350.030 | | Etotal =-12849.983 grad(E)=28.743 E(BOND)=2007.481 E(ANGL)=1664.758 | | E(DIHE)=2913.337 E(IMPR)=309.619 E(VDW )=673.146 E(ELEC)=-20523.720 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=90.015 | | 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)=16.075 E(kin)=40.697 temperature=2.408 | | Etotal =43.934 grad(E)=0.352 E(BOND)=35.669 E(ANGL)=30.791 | | E(DIHE)=6.068 E(IMPR)=14.072 E(VDW )=64.142 E(ELEC)=63.810 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=6.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6758.861 E(kin)=5939.234 temperature=351.350 | | Etotal =-12698.096 grad(E)=28.949 E(BOND)=2017.065 E(ANGL)=1685.671 | | E(DIHE)=2920.193 E(IMPR)=324.488 E(VDW )=584.171 E(ELEC)=-20340.107 | | E(HARM)=0.000 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=95.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.836 E(kin)=48.849 temperature=2.890 | | Etotal =171.004 grad(E)=0.381 E(BOND)=34.531 E(ANGL)=45.065 | | E(DIHE)=10.697 E(IMPR)=24.377 E(VDW )=75.786 E(ELEC)=157.423 | | E(HARM)=0.000 E(CDIH)=3.196 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.06254 0.03790 0.00649 ang. mom. [amu A/ps] : 297384.64015-125969.57391 67825.65652 kin. ener. [Kcal/mol] : 1.82631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7214.005 E(kin)=5504.013 temperature=325.603 | | Etotal =-12718.018 grad(E)=28.853 E(BOND)=1960.734 E(ANGL)=1727.249 | | E(DIHE)=2904.876 E(IMPR)=450.844 E(VDW )=710.356 E(ELEC)=-20577.593 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=89.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7746.545 E(kin)=5569.117 temperature=329.455 | | Etotal =-13315.662 grad(E)=27.864 E(BOND)=1869.350 E(ANGL)=1579.185 | | E(DIHE)=2894.503 E(IMPR)=290.058 E(VDW )=626.601 E(ELEC)=-20691.531 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=101.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7539.862 E(kin)=5560.197 temperature=328.927 | | Etotal =-13100.058 grad(E)=28.310 E(BOND)=1940.388 E(ANGL)=1632.967 | | E(DIHE)=2904.769 E(IMPR)=328.856 E(VDW )=649.779 E(ELEC)=-20668.834 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=97.422 | | 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)=178.174 E(kin)=46.854 temperature=2.772 | | Etotal =158.472 grad(E)=0.303 E(BOND)=33.038 E(ANGL)=41.423 | | E(DIHE)=6.004 E(IMPR)=34.219 E(VDW )=42.108 E(ELEC)=46.136 | | E(HARM)=0.000 E(CDIH)=4.190 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 | ------------------------------------------------------------------------------- NBONDS: found 699491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7909.094 E(kin)=5513.105 temperature=326.141 | | Etotal =-13422.199 grad(E)=28.021 E(BOND)=1864.371 E(ANGL)=1559.392 | | E(DIHE)=2891.939 E(IMPR)=297.535 E(VDW )=671.026 E(ELEC)=-20809.895 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=87.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7854.930 E(kin)=5513.779 temperature=326.181 | | Etotal =-13368.709 grad(E)=27.919 E(BOND)=1899.748 E(ANGL)=1557.208 | | E(DIHE)=2898.344 E(IMPR)=311.245 E(VDW )=649.055 E(ELEC)=-20795.333 | | E(HARM)=0.000 E(CDIH)=14.507 E(NCS )=0.000 E(NOE )=96.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.052 E(kin)=40.586 temperature=2.401 | | Etotal =55.013 grad(E)=0.157 E(BOND)=36.656 E(ANGL)=28.870 | | E(DIHE)=9.319 E(IMPR)=12.671 E(VDW )=14.861 E(ELEC)=51.092 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=8.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7697.396 E(kin)=5536.988 temperature=327.554 | | Etotal =-13234.384 grad(E)=28.115 E(BOND)=1920.068 E(ANGL)=1595.087 | | E(DIHE)=2901.556 E(IMPR)=320.051 E(VDW )=649.417 E(ELEC)=-20732.083 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=96.970 | | 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)=204.799 E(kin)=49.597 temperature=2.934 | | Etotal =179.201 grad(E)=0.311 E(BOND)=40.379 E(ANGL)=52.053 | | E(DIHE)=8.472 E(IMPR)=27.263 E(VDW )=31.577 E(ELEC)=79.812 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=7.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7984.939 E(kin)=5529.586 temperature=327.116 | | Etotal =-13514.525 grad(E)=27.731 E(BOND)=1867.387 E(ANGL)=1566.376 | | E(DIHE)=2904.169 E(IMPR)=303.063 E(VDW )=847.851 E(ELEC)=-21105.142 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=93.465 | | 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)=-7948.508 E(kin)=5503.185 temperature=325.554 | | Etotal =-13451.693 grad(E)=27.774 E(BOND)=1904.160 E(ANGL)=1570.956 | | E(DIHE)=2902.820 E(IMPR)=303.072 E(VDW )=729.319 E(ELEC)=-20974.831 | | E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=97.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.303 E(kin)=30.084 temperature=1.780 | | Etotal =38.325 grad(E)=0.164 E(BOND)=23.775 E(ANGL)=24.893 | | E(DIHE)=7.298 E(IMPR)=9.960 E(VDW )=62.550 E(ELEC)=82.061 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7781.100 E(kin)=5525.720 temperature=326.888 | | Etotal =-13306.820 grad(E)=28.001 E(BOND)=1914.766 E(ANGL)=1587.043 | | E(DIHE)=2901.977 E(IMPR)=314.391 E(VDW )=676.051 E(ELEC)=-20812.999 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=97.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.318 E(kin)=46.856 temperature=2.772 | | Etotal =179.979 grad(E)=0.315 E(BOND)=36.492 E(ANGL)=46.285 | | E(DIHE)=8.121 E(IMPR)=24.344 E(VDW )=58.203 E(ELEC)=139.950 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=6.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8067.940 E(kin)=5522.074 temperature=326.672 | | Etotal =-13590.014 grad(E)=27.369 E(BOND)=1885.204 E(ANGL)=1543.010 | | E(DIHE)=2929.050 E(IMPR)=289.850 E(VDW )=749.135 E(ELEC)=-21099.031 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=100.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8013.314 E(kin)=5503.195 temperature=325.555 | | Etotal =-13516.510 grad(E)=27.682 E(BOND)=1892.928 E(ANGL)=1564.964 | | E(DIHE)=2913.003 E(IMPR)=302.324 E(VDW )=834.223 E(ELEC)=-21136.608 | | E(HARM)=0.000 E(CDIH)=15.219 E(NCS )=0.000 E(NOE )=97.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.350 E(kin)=39.269 temperature=2.323 | | Etotal =50.427 grad(E)=0.217 E(BOND)=23.288 E(ANGL)=24.809 | | E(DIHE)=9.867 E(IMPR)=6.605 E(VDW )=31.632 E(ELEC)=29.165 | | E(HARM)=0.000 E(CDIH)=2.369 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7839.154 E(kin)=5520.089 temperature=326.554 | | Etotal =-13359.243 grad(E)=27.921 E(BOND)=1909.306 E(ANGL)=1581.524 | | E(DIHE)=2904.734 E(IMPR)=311.374 E(VDW )=715.594 E(ELEC)=-20893.902 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=97.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.835 E(kin)=46.122 temperature=2.728 | | Etotal =182.138 grad(E)=0.325 E(BOND)=34.982 E(ANGL)=43.035 | | E(DIHE)=9.829 E(IMPR)=21.970 E(VDW )=86.497 E(ELEC)=185.843 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=6.375 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.02291 0.00645 0.00002 ang. mom. [amu A/ps] : 17251.63062 -53021.31794 98098.16737 kin. ener. [Kcal/mol] : 0.19196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8381.339 E(kin)=5078.867 temperature=300.453 | | Etotal =-13460.206 grad(E)=27.465 E(BOND)=1852.446 E(ANGL)=1592.047 | | E(DIHE)=2929.050 E(IMPR)=403.379 E(VDW )=749.135 E(ELEC)=-21099.031 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=100.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8879.305 E(kin)=5063.595 temperature=299.549 | | Etotal =-13942.900 grad(E)=27.024 E(BOND)=1845.555 E(ANGL)=1469.080 | | E(DIHE)=2923.145 E(IMPR)=312.214 E(VDW )=703.560 E(ELEC)=-21300.317 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=95.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8672.862 E(kin)=5132.532 temperature=303.628 | | Etotal =-13805.394 grad(E)=27.124 E(BOND)=1865.619 E(ANGL)=1494.330 | | E(DIHE)=2930.147 E(IMPR)=300.531 E(VDW )=695.421 E(ELEC)=-21200.348 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=95.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.867 E(kin)=34.537 temperature=2.043 | | Etotal =137.999 grad(E)=0.241 E(BOND)=32.308 E(ANGL)=24.969 | | E(DIHE)=6.960 E(IMPR)=26.758 E(VDW )=17.013 E(ELEC)=84.211 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=7.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9023.747 E(kin)=5126.920 temperature=303.296 | | Etotal =-14150.667 grad(E)=26.546 E(BOND)=1763.645 E(ANGL)=1381.648 | | E(DIHE)=2908.731 E(IMPR)=294.668 E(VDW )=795.840 E(ELEC)=-21417.303 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=108.142 | | 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)=-8945.363 E(kin)=5089.507 temperature=301.082 | | Etotal =-14034.869 grad(E)=26.841 E(BOND)=1841.542 E(ANGL)=1439.002 | | E(DIHE)=2918.234 E(IMPR)=297.982 E(VDW )=792.420 E(ELEC)=-21435.403 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=95.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.011 E(kin)=26.547 temperature=1.570 | | Etotal =54.992 grad(E)=0.194 E(BOND)=35.403 E(ANGL)=23.416 | | E(DIHE)=9.373 E(IMPR)=10.680 E(VDW )=30.621 E(ELEC)=73.359 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8809.113 E(kin)=5111.019 temperature=302.355 | | Etotal =-13920.132 grad(E)=26.982 E(BOND)=1853.581 E(ANGL)=1466.666 | | E(DIHE)=2924.190 E(IMPR)=299.257 E(VDW )=743.921 E(ELEC)=-21317.875 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=95.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.113 E(kin)=37.571 temperature=2.223 | | Etotal =155.559 grad(E)=0.260 E(BOND)=35.966 E(ANGL)=36.758 | | E(DIHE)=10.180 E(IMPR)=20.412 E(VDW )=54.459 E(ELEC)=141.595 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=6.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9007.586 E(kin)=5134.609 temperature=303.750 | | Etotal =-14142.196 grad(E)=26.630 E(BOND)=1787.604 E(ANGL)=1399.782 | | E(DIHE)=2911.601 E(IMPR)=294.823 E(VDW )=665.512 E(ELEC)=-21308.884 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=95.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9024.177 E(kin)=5069.443 temperature=299.895 | | Etotal =-14093.620 grad(E)=26.745 E(BOND)=1833.958 E(ANGL)=1428.752 | | E(DIHE)=2908.812 E(IMPR)=297.403 E(VDW )=762.467 E(ELEC)=-21438.703 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=100.489 | | 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)=17.519 E(kin)=24.766 temperature=1.465 | | Etotal =27.822 grad(E)=0.104 E(BOND)=28.831 E(ANGL)=18.420 | | E(DIHE)=5.907 E(IMPR)=9.362 E(VDW )=43.566 E(ELEC)=58.891 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8880.801 E(kin)=5097.161 temperature=301.535 | | Etotal =-13977.961 grad(E)=26.903 E(BOND)=1847.040 E(ANGL)=1454.028 | | E(DIHE)=2919.064 E(IMPR)=298.639 E(VDW )=750.103 E(ELEC)=-21358.151 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=97.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.568 E(kin)=39.111 temperature=2.314 | | Etotal =151.917 grad(E)=0.248 E(BOND)=35.000 E(ANGL)=36.515 | | E(DIHE)=11.544 E(IMPR)=17.543 E(VDW )=51.829 E(ELEC)=133.291 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9138.274 E(kin)=5060.857 temperature=299.387 | | Etotal =-14199.130 grad(E)=26.713 E(BOND)=1765.179 E(ANGL)=1486.058 | | E(DIHE)=2900.997 E(IMPR)=292.819 E(VDW )=732.700 E(ELEC)=-21484.319 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=92.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9087.391 E(kin)=5086.203 temperature=300.887 | | Etotal =-14173.594 grad(E)=26.596 E(BOND)=1820.231 E(ANGL)=1441.134 | | E(DIHE)=2903.372 E(IMPR)=288.821 E(VDW )=722.503 E(ELEC)=-21452.938 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=88.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.703 E(kin)=31.096 temperature=1.840 | | Etotal =36.193 grad(E)=0.175 E(BOND)=29.426 E(ANGL)=26.615 | | E(DIHE)=6.052 E(IMPR)=12.297 E(VDW )=47.558 E(ELEC)=78.410 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=8.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8932.448 E(kin)=5094.421 temperature=301.373 | | Etotal =-14026.869 grad(E)=26.826 E(BOND)=1840.338 E(ANGL)=1450.805 | | E(DIHE)=2915.141 E(IMPR)=296.184 E(VDW )=743.203 E(ELEC)=-21381.848 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=95.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.524 E(kin)=37.570 temperature=2.223 | | Etotal =157.521 grad(E)=0.267 E(BOND)=35.637 E(ANGL)=34.760 | | E(DIHE)=12.461 E(IMPR)=16.932 E(VDW )=52.182 E(ELEC)=128.633 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.01017 0.00495 -0.00485 ang. mom. [amu A/ps] :-304911.49965 49798.76972 41383.39244 kin. ener. [Kcal/mol] : 0.05126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9428.698 E(kin)=4658.187 temperature=275.567 | | Etotal =-14086.885 grad(E)=26.990 E(BOND)=1737.354 E(ANGL)=1534.385 | | E(DIHE)=2900.997 E(IMPR)=384.562 E(VDW )=732.700 E(ELEC)=-21484.319 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=92.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9980.513 E(kin)=4634.789 temperature=274.182 | | Etotal =-14615.302 grad(E)=26.030 E(BOND)=1721.718 E(ANGL)=1391.513 | | E(DIHE)=2904.141 E(IMPR)=291.927 E(VDW )=754.173 E(ELEC)=-21790.403 | | E(HARM)=0.000 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=102.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9740.049 E(kin)=4715.461 temperature=278.955 | | Etotal =-14455.510 grad(E)=26.393 E(BOND)=1775.114 E(ANGL)=1404.444 | | E(DIHE)=2900.694 E(IMPR)=303.725 E(VDW )=748.482 E(ELEC)=-21696.005 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=92.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.834 E(kin)=33.890 temperature=2.005 | | Etotal =157.140 grad(E)=0.277 E(BOND)=45.617 E(ANGL)=32.501 | | E(DIHE)=4.245 E(IMPR)=19.949 E(VDW )=13.908 E(ELEC)=107.382 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10026.496 E(kin)=4642.357 temperature=274.630 | | Etotal =-14668.853 grad(E)=26.086 E(BOND)=1713.129 E(ANGL)=1393.400 | | E(DIHE)=2914.423 E(IMPR)=305.679 E(VDW )=887.874 E(ELEC)=-21994.855 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=93.388 | | 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)=-9993.387 E(kin)=4654.373 temperature=275.341 | | Etotal =-14647.760 grad(E)=26.058 E(BOND)=1750.366 E(ANGL)=1356.997 | | E(DIHE)=2898.614 E(IMPR)=294.869 E(VDW )=902.576 E(ELEC)=-21961.081 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=96.566 | | 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)=25.754 E(kin)=24.535 temperature=1.451 | | Etotal =35.376 grad(E)=0.142 E(BOND)=34.201 E(ANGL)=26.017 | | E(DIHE)=6.826 E(IMPR)=9.321 E(VDW )=60.756 E(ELEC)=78.754 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9866.718 E(kin)=4684.917 temperature=277.148 | | Etotal =-14551.635 grad(E)=26.226 E(BOND)=1762.740 E(ANGL)=1380.721 | | E(DIHE)=2899.654 E(IMPR)=299.297 E(VDW )=825.529 E(ELEC)=-21828.543 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=94.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.953 E(kin)=42.523 temperature=2.516 | | Etotal =149.038 grad(E)=0.276 E(BOND)=42.172 E(ANGL)=37.808 | | E(DIHE)=5.778 E(IMPR)=16.187 E(VDW )=88.761 E(ELEC)=162.582 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10008.378 E(kin)=4658.714 temperature=275.598 | | Etotal =-14667.092 grad(E)=26.059 E(BOND)=1726.682 E(ANGL)=1360.747 | | E(DIHE)=2907.371 E(IMPR)=307.025 E(VDW )=858.625 E(ELEC)=-21935.373 | | E(HARM)=0.000 E(CDIH)=15.539 E(NCS )=0.000 E(NOE )=92.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10031.942 E(kin)=4646.750 temperature=274.890 | | Etotal =-14678.692 grad(E)=26.014 E(BOND)=1742.412 E(ANGL)=1351.635 | | E(DIHE)=2913.376 E(IMPR)=290.398 E(VDW )=884.703 E(ELEC)=-21966.772 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=90.955 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.201 E(kin)=25.678 temperature=1.519 | | Etotal =32.298 grad(E)=0.173 E(BOND)=34.336 E(ANGL)=26.259 | | E(DIHE)=7.003 E(IMPR)=11.862 E(VDW )=21.572 E(ELEC)=41.227 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9921.793 E(kin)=4672.195 temperature=276.395 | | Etotal =-14593.987 grad(E)=26.155 E(BOND)=1755.964 E(ANGL)=1371.025 | | E(DIHE)=2904.228 E(IMPR)=296.331 E(VDW )=845.254 E(ELEC)=-21874.619 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=93.411 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.552 E(kin)=41.821 temperature=2.474 | | Etotal =136.907 grad(E)=0.266 E(BOND)=40.871 E(ANGL)=37.024 | | E(DIHE)=8.969 E(IMPR)=15.466 E(VDW )=78.649 E(ELEC)=149.781 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10048.857 E(kin)=4631.803 temperature=274.006 | | Etotal =-14680.660 grad(E)=26.119 E(BOND)=1686.980 E(ANGL)=1363.010 | | E(DIHE)=2907.801 E(IMPR)=296.464 E(VDW )=857.688 E(ELEC)=-21900.694 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=94.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10013.828 E(kin)=4653.636 temperature=275.297 | | Etotal =-14667.465 grad(E)=26.005 E(BOND)=1737.786 E(ANGL)=1356.437 | | E(DIHE)=2918.373 E(IMPR)=288.555 E(VDW )=817.709 E(ELEC)=-21895.372 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=96.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.986 E(kin)=31.089 temperature=1.839 | | Etotal =37.336 grad(E)=0.306 E(BOND)=39.000 E(ANGL)=23.762 | | E(DIHE)=8.742 E(IMPR)=11.345 E(VDW )=14.350 E(ELEC)=31.651 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=5.326 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9944.802 E(kin)=4667.555 temperature=276.121 | | Etotal =-14612.357 grad(E)=26.118 E(BOND)=1751.419 E(ANGL)=1367.378 | | E(DIHE)=2907.764 E(IMPR)=294.387 E(VDW )=838.368 E(ELEC)=-21879.808 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=94.125 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.190 E(kin)=40.224 temperature=2.380 | | Etotal =124.171 grad(E)=0.284 E(BOND)=41.171 E(ANGL)=34.773 | | E(DIHE)=10.815 E(IMPR)=14.930 E(VDW )=69.520 E(ELEC)=130.985 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.01660 0.01367 -0.02107 ang. mom. [amu A/ps] : 111954.49067 104086.25713 125291.86127 kin. ener. [Kcal/mol] : 0.30708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10409.059 E(kin)=4159.036 temperature=246.038 | | Etotal =-14568.094 grad(E)=26.585 E(BOND)=1659.866 E(ANGL)=1406.510 | | E(DIHE)=2907.801 E(IMPR)=392.643 E(VDW )=857.688 E(ELEC)=-21900.694 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=94.512 | | 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 721526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10858.549 E(kin)=4214.510 temperature=249.320 | | Etotal =-15073.059 grad(E)=25.730 E(BOND)=1645.949 E(ANGL)=1255.089 | | E(DIHE)=2906.755 E(IMPR)=278.431 E(VDW )=847.953 E(ELEC)=-22118.680 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=93.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10665.367 E(kin)=4282.452 temperature=253.339 | | Etotal =-14947.819 grad(E)=25.524 E(BOND)=1665.533 E(ANGL)=1278.148 | | E(DIHE)=2918.469 E(IMPR)=291.934 E(VDW )=804.678 E(ELEC)=-22012.438 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=92.413 | | 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)=136.467 E(kin)=36.787 temperature=2.176 | | Etotal =125.825 grad(E)=0.344 E(BOND)=40.939 E(ANGL)=40.620 | | E(DIHE)=7.146 E(IMPR)=18.731 E(VDW )=22.009 E(ELEC)=68.013 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10982.641 E(kin)=4276.020 temperature=252.958 | | Etotal =-15258.660 grad(E)=24.923 E(BOND)=1582.306 E(ANGL)=1228.277 | | E(DIHE)=2900.041 E(IMPR)=264.755 E(VDW )=949.486 E(ELEC)=-22298.262 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=101.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10948.558 E(kin)=4241.322 temperature=250.906 | | Etotal =-15189.881 grad(E)=25.113 E(BOND)=1638.581 E(ANGL)=1243.779 | | E(DIHE)=2899.069 E(IMPR)=272.835 E(VDW )=901.144 E(ELEC)=-22259.946 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=100.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.216 E(kin)=37.185 temperature=2.200 | | Etotal =47.677 grad(E)=0.339 E(BOND)=36.436 E(ANGL)=24.729 | | E(DIHE)=4.275 E(IMPR)=10.741 E(VDW )=21.085 E(ELEC)=45.676 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=4.470 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10806.963 E(kin)=4261.887 temperature=252.122 | | Etotal =-15068.850 grad(E)=25.318 E(BOND)=1652.057 E(ANGL)=1260.963 | | E(DIHE)=2908.769 E(IMPR)=282.384 E(VDW )=852.911 E(ELEC)=-22136.192 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=96.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.580 E(kin)=42.319 temperature=2.503 | | Etotal =153.951 grad(E)=0.399 E(BOND)=41.029 E(ANGL)=37.763 | | E(DIHE)=11.347 E(IMPR)=18.009 E(VDW )=52.829 E(ELEC)=136.642 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11119.589 E(kin)=4263.314 temperature=252.207 | | Etotal =-15382.903 grad(E)=24.672 E(BOND)=1595.295 E(ANGL)=1201.094 | | E(DIHE)=2899.268 E(IMPR)=296.443 E(VDW )=995.983 E(ELEC)=-22474.189 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=89.548 | | 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)=-11059.618 E(kin)=4242.781 temperature=250.992 | | Etotal =-15302.399 grad(E)=24.943 E(BOND)=1632.192 E(ANGL)=1232.756 | | E(DIHE)=2900.926 E(IMPR)=277.290 E(VDW )=954.942 E(ELEC)=-22413.436 | | E(HARM)=0.000 E(CDIH)=12.950 E(NCS )=0.000 E(NOE )=99.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.238 E(kin)=31.869 temperature=1.885 | | Etotal =58.718 grad(E)=0.266 E(BOND)=36.502 E(ANGL)=26.141 | | E(DIHE)=6.074 E(IMPR)=9.261 E(VDW )=18.843 E(ELEC)=39.667 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10891.181 E(kin)=4255.518 temperature=251.746 | | Etotal =-15146.700 grad(E)=25.193 E(BOND)=1645.435 E(ANGL)=1251.561 | | E(DIHE)=2906.155 E(IMPR)=280.686 E(VDW )=886.921 E(ELEC)=-22228.607 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=97.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.476 E(kin)=40.170 temperature=2.376 | | Etotal =170.502 grad(E)=0.401 E(BOND)=40.670 E(ANGL)=36.814 | | E(DIHE)=10.574 E(IMPR)=15.829 E(VDW )=65.516 E(ELEC)=173.358 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11112.441 E(kin)=4249.302 temperature=251.378 | | Etotal =-15361.743 grad(E)=24.671 E(BOND)=1617.649 E(ANGL)=1245.129 | | E(DIHE)=2909.553 E(IMPR)=272.231 E(VDW )=917.763 E(ELEC)=-22435.761 | | E(HARM)=0.000 E(CDIH)=17.630 E(NCS )=0.000 E(NOE )=94.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11115.455 E(kin)=4224.728 temperature=249.924 | | Etotal =-15340.184 grad(E)=24.878 E(BOND)=1633.674 E(ANGL)=1236.698 | | E(DIHE)=2914.931 E(IMPR)=274.670 E(VDW )=994.448 E(ELEC)=-22501.089 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=91.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.721 E(kin)=26.018 temperature=1.539 | | Etotal =27.217 grad(E)=0.189 E(BOND)=37.693 E(ANGL)=23.002 | | E(DIHE)=8.696 E(IMPR)=9.377 E(VDW )=36.568 E(ELEC)=44.587 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=7.137 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10947.250 E(kin)=4247.821 temperature=251.290 | | Etotal =-15195.071 grad(E)=25.114 E(BOND)=1642.495 E(ANGL)=1247.845 | | E(DIHE)=2908.349 E(IMPR)=279.182 E(VDW )=913.803 E(ELEC)=-22296.727 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=95.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.277 E(kin)=39.461 temperature=2.334 | | Etotal =170.317 grad(E)=0.385 E(BOND)=40.270 E(ANGL)=34.499 | | E(DIHE)=10.826 E(IMPR)=14.720 E(VDW )=75.640 E(ELEC)=192.244 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=6.622 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.03579 -0.00941 0.02047 ang. mom. [amu A/ps] :-246821.87100 23433.98684 4001.73367 kin. ener. [Kcal/mol] : 0.60605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11401.218 E(kin)=3856.029 temperature=228.113 | | Etotal =-15257.247 grad(E)=25.358 E(BOND)=1593.510 E(ANGL)=1289.126 | | E(DIHE)=2909.553 E(IMPR)=356.870 E(VDW )=917.763 E(ELEC)=-22435.761 | | E(HARM)=0.000 E(CDIH)=17.630 E(NCS )=0.000 E(NOE )=94.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11920.186 E(kin)=3873.101 temperature=229.123 | | Etotal =-15793.287 grad(E)=23.604 E(BOND)=1531.150 E(ANGL)=1091.489 | | E(DIHE)=2912.026 E(IMPR)=275.890 E(VDW )=1018.933 E(ELEC)=-22729.929 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=92.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11745.444 E(kin)=3866.621 temperature=228.739 | | Etotal =-15612.065 grad(E)=24.198 E(BOND)=1565.412 E(ANGL)=1174.567 | | E(DIHE)=2915.602 E(IMPR)=273.942 E(VDW )=955.663 E(ELEC)=-22607.152 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=95.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.928 E(kin)=45.023 temperature=2.663 | | Etotal =121.041 grad(E)=0.357 E(BOND)=26.414 E(ANGL)=36.210 | | E(DIHE)=4.480 E(IMPR)=12.797 E(VDW )=29.075 E(ELEC)=93.059 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=6.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12037.570 E(kin)=3823.163 temperature=226.169 | | Etotal =-15860.733 grad(E)=23.415 E(BOND)=1549.962 E(ANGL)=1061.021 | | E(DIHE)=2915.811 E(IMPR)=269.416 E(VDW )=1032.304 E(ELEC)=-22785.507 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=86.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11996.689 E(kin)=3816.165 temperature=225.755 | | Etotal =-15812.853 grad(E)=23.818 E(BOND)=1541.056 E(ANGL)=1132.609 | | E(DIHE)=2909.005 E(IMPR)=264.935 E(VDW )=1024.410 E(ELEC)=-22794.625 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=97.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.599 E(kin)=21.253 temperature=1.257 | | Etotal =38.637 grad(E)=0.228 E(BOND)=23.580 E(ANGL)=30.808 | | E(DIHE)=6.501 E(IMPR)=14.186 E(VDW )=19.751 E(ELEC)=24.535 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=8.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11871.067 E(kin)=3841.393 temperature=227.247 | | Etotal =-15712.459 grad(E)=24.008 E(BOND)=1553.234 E(ANGL)=1153.588 | | E(DIHE)=2912.303 E(IMPR)=269.439 E(VDW )=990.037 E(ELEC)=-22700.888 | | E(HARM)=0.000 E(CDIH)=13.288 E(NCS )=0.000 E(NOE )=96.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.418 E(kin)=43.311 temperature=2.562 | | Etotal =134.725 grad(E)=0.355 E(BOND)=27.842 E(ANGL)=39.626 | | E(DIHE)=6.485 E(IMPR)=14.240 E(VDW )=42.418 E(ELEC)=115.834 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=7.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12080.382 E(kin)=3817.429 temperature=225.829 | | Etotal =-15897.811 grad(E)=23.742 E(BOND)=1541.368 E(ANGL)=1077.099 | | E(DIHE)=2904.200 E(IMPR)=268.748 E(VDW )=1014.159 E(ELEC)=-22804.610 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=91.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12062.970 E(kin)=3809.329 temperature=225.350 | | Etotal =-15872.299 grad(E)=23.732 E(BOND)=1534.301 E(ANGL)=1105.691 | | E(DIHE)=2905.319 E(IMPR)=261.885 E(VDW )=1029.137 E(ELEC)=-22816.875 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=95.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.180 E(kin)=19.359 temperature=1.145 | | Etotal =21.738 grad(E)=0.151 E(BOND)=21.467 E(ANGL)=20.724 | | E(DIHE)=4.959 E(IMPR)=10.119 E(VDW )=15.863 E(ELEC)=20.618 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=5.019 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11935.034 E(kin)=3830.705 temperature=226.615 | | Etotal =-15765.739 grad(E)=23.916 E(BOND)=1546.923 E(ANGL)=1137.622 | | E(DIHE)=2909.975 E(IMPR)=266.921 E(VDW )=1003.070 E(ELEC)=-22739.551 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=96.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.096 E(kin)=40.049 temperature=2.369 | | Etotal =133.924 grad(E)=0.329 E(BOND)=27.387 E(ANGL)=41.228 | | E(DIHE)=6.861 E(IMPR)=13.491 E(VDW )=40.288 E(ELEC)=109.892 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12110.409 E(kin)=3807.058 temperature=225.216 | | Etotal =-15917.467 grad(E)=23.713 E(BOND)=1577.087 E(ANGL)=1111.174 | | E(DIHE)=2891.822 E(IMPR)=256.163 E(VDW )=936.928 E(ELEC)=-22785.149 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=80.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12120.455 E(kin)=3806.709 temperature=225.195 | | Etotal =-15927.164 grad(E)=23.626 E(BOND)=1532.271 E(ANGL)=1106.569 | | E(DIHE)=2903.439 E(IMPR)=250.325 E(VDW )=999.839 E(ELEC)=-22823.852 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=92.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.273 E(kin)=17.345 temperature=1.026 | | Etotal =15.557 grad(E)=0.122 E(BOND)=19.753 E(ANGL)=16.698 | | E(DIHE)=9.013 E(IMPR)=11.269 E(VDW )=25.629 E(ELEC)=32.435 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11981.390 E(kin)=3824.706 temperature=226.260 | | Etotal =-15806.095 grad(E)=23.844 E(BOND)=1543.260 E(ANGL)=1129.859 | | E(DIHE)=2908.341 E(IMPR)=262.772 E(VDW )=1002.262 E(ELEC)=-22760.626 | | E(HARM)=0.000 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=95.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.339 E(kin)=37.231 temperature=2.202 | | Etotal =135.640 grad(E)=0.318 E(BOND)=26.464 E(ANGL)=39.056 | | E(DIHE)=7.976 E(IMPR)=14.829 E(VDW )=37.196 E(ELEC)=103.212 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=6.843 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.01040 0.00757 0.00313 ang. mom. [amu A/ps] : -28269.89812 141993.65845 32262.75542 kin. ener. [Kcal/mol] : 0.05938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12507.540 E(kin)=3377.577 temperature=199.809 | | Etotal =-15885.117 grad(E)=23.859 E(BOND)=1552.573 E(ANGL)=1148.717 | | E(DIHE)=2891.822 E(IMPR)=275.485 E(VDW )=936.928 E(ELEC)=-22785.149 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=80.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12934.092 E(kin)=3414.072 temperature=201.968 | | Etotal =-16348.164 grad(E)=22.571 E(BOND)=1481.626 E(ANGL)=993.612 | | E(DIHE)=2910.616 E(IMPR)=252.247 E(VDW )=1113.116 E(ELEC)=-23208.267 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=99.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12770.461 E(kin)=3433.082 temperature=203.092 | | Etotal =-16203.543 grad(E)=23.008 E(BOND)=1470.950 E(ANGL)=1050.052 | | E(DIHE)=2895.402 E(IMPR)=240.308 E(VDW )=1001.892 E(ELEC)=-22967.071 | | E(HARM)=0.000 E(CDIH)=11.182 E(NCS )=0.000 E(NOE )=93.742 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.337 E(kin)=32.910 temperature=1.947 | | Etotal =104.992 grad(E)=0.283 E(BOND)=29.065 E(ANGL)=35.205 | | E(DIHE)=6.128 E(IMPR)=10.433 E(VDW )=70.193 E(ELEC)=133.890 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=8.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13059.744 E(kin)=3415.306 temperature=202.041 | | Etotal =-16475.050 grad(E)=22.249 E(BOND)=1481.398 E(ANGL)=1010.941 | | E(DIHE)=2899.521 E(IMPR)=228.678 E(VDW )=1188.381 E(ELEC)=-23388.578 | | E(HARM)=0.000 E(CDIH)=12.341 E(NCS )=0.000 E(NOE )=92.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13014.124 E(kin)=3395.905 temperature=200.893 | | Etotal =-16410.029 grad(E)=22.598 E(BOND)=1446.264 E(ANGL)=1020.192 | | E(DIHE)=2900.336 E(IMPR)=233.377 E(VDW )=1131.339 E(ELEC)=-23246.987 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=94.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.531 E(kin)=19.441 temperature=1.150 | | Etotal =37.848 grad(E)=0.183 E(BOND)=27.690 E(ANGL)=17.260 | | E(DIHE)=10.086 E(IMPR)=7.608 E(VDW )=37.468 E(ELEC)=61.314 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12892.292 E(kin)=3414.493 temperature=201.993 | | Etotal =-16306.786 grad(E)=22.803 E(BOND)=1458.607 E(ANGL)=1035.122 | | E(DIHE)=2897.869 E(IMPR)=236.842 E(VDW )=1066.616 E(ELEC)=-23107.029 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=94.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.228 E(kin)=32.803 temperature=1.941 | | Etotal =129.950 grad(E)=0.314 E(BOND)=30.953 E(ANGL)=31.489 | | E(DIHE)=8.702 E(IMPR)=9.766 E(VDW )=85.759 E(ELEC)=174.445 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13106.640 E(kin)=3406.853 temperature=201.541 | | Etotal =-16513.493 grad(E)=22.379 E(BOND)=1436.377 E(ANGL)=1008.738 | | E(DIHE)=2901.144 E(IMPR)=232.189 E(VDW )=1227.616 E(ELEC)=-23430.668 | | E(HARM)=0.000 E(CDIH)=13.750 E(NCS )=0.000 E(NOE )=97.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13099.648 E(kin)=3386.910 temperature=200.361 | | Etotal =-16486.558 grad(E)=22.473 E(BOND)=1441.924 E(ANGL)=1023.204 | | E(DIHE)=2896.907 E(IMPR)=227.608 E(VDW )=1196.814 E(ELEC)=-23376.821 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=92.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.640 E(kin)=21.643 temperature=1.280 | | Etotal =22.392 grad(E)=0.123 E(BOND)=21.040 E(ANGL)=15.770 | | E(DIHE)=6.718 E(IMPR)=10.200 E(VDW )=13.661 E(ELEC)=31.623 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12961.411 E(kin)=3405.299 temperature=201.449 | | Etotal =-16366.710 grad(E)=22.693 E(BOND)=1453.046 E(ANGL)=1031.149 | | E(DIHE)=2897.549 E(IMPR)=233.764 E(VDW )=1110.015 E(ELEC)=-23196.960 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=93.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.059 E(kin)=32.289 temperature=1.910 | | Etotal =136.407 grad(E)=0.308 E(BOND)=29.123 E(ANGL)=27.848 | | E(DIHE)=8.108 E(IMPR)=10.826 E(VDW )=93.446 E(ELEC)=191.823 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=6.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13099.739 E(kin)=3360.780 temperature=198.815 | | Etotal =-16460.518 grad(E)=22.541 E(BOND)=1430.109 E(ANGL)=1045.953 | | E(DIHE)=2902.194 E(IMPR)=234.448 E(VDW )=1151.627 E(ELEC)=-23326.974 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=95.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13106.992 E(kin)=3379.164 temperature=199.903 | | Etotal =-16486.157 grad(E)=22.427 E(BOND)=1443.308 E(ANGL)=1038.292 | | E(DIHE)=2903.279 E(IMPR)=225.477 E(VDW )=1171.996 E(ELEC)=-23371.326 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=92.926 | | 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)=8.894 E(kin)=15.976 temperature=0.945 | | Etotal =17.288 grad(E)=0.105 E(BOND)=22.985 E(ANGL)=20.267 | | E(DIHE)=4.544 E(IMPR)=6.873 E(VDW )=31.345 E(ELEC)=36.196 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12997.806 E(kin)=3398.765 temperature=201.062 | | Etotal =-16396.571 grad(E)=22.627 E(BOND)=1450.612 E(ANGL)=1032.935 | | E(DIHE)=2898.981 E(IMPR)=231.692 E(VDW )=1125.510 E(ELEC)=-23240.551 | | E(HARM)=0.000 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=93.414 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.553 E(kin)=31.206 temperature=1.846 | | Etotal =129.248 grad(E)=0.295 E(BOND)=28.035 E(ANGL)=26.342 | | E(DIHE)=7.786 E(IMPR)=10.611 E(VDW )=86.690 E(ELEC)=183.372 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=5.746 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.00713 -0.01252 -0.01784 ang. mom. [amu A/ps] :-315530.97730 -65333.80942 -42571.63059 kin. ener. [Kcal/mol] : 0.17813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13492.503 E(kin)=2940.396 temperature=173.946 | | Etotal =-16432.899 grad(E)=22.621 E(BOND)=1409.327 E(ANGL)=1084.013 | | E(DIHE)=2902.194 E(IMPR)=244.790 E(VDW )=1151.627 E(ELEC)=-23326.974 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=95.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13938.423 E(kin)=2974.334 temperature=175.954 | | Etotal =-16912.757 grad(E)=21.150 E(BOND)=1339.703 E(ANGL)=898.493 | | E(DIHE)=2900.967 E(IMPR)=211.475 E(VDW )=1213.486 E(ELEC)=-23588.962 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=99.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13752.878 E(kin)=3012.969 temperature=178.240 | | Etotal =-16765.848 grad(E)=21.462 E(BOND)=1378.950 E(ANGL)=958.496 | | E(DIHE)=2909.622 E(IMPR)=211.063 E(VDW )=1165.648 E(ELEC)=-23491.343 | | E(HARM)=0.000 E(CDIH)=9.017 E(NCS )=0.000 E(NOE )=92.700 | | 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)=137.570 E(kin)=26.029 temperature=1.540 | | Etotal =123.192 grad(E)=0.374 E(BOND)=35.027 E(ANGL)=46.704 | | E(DIHE)=4.859 E(IMPR)=6.560 E(VDW )=16.273 E(ELEC)=86.421 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14071.656 E(kin)=2991.740 temperature=176.984 | | Etotal =-17063.396 grad(E)=20.811 E(BOND)=1399.391 E(ANGL)=882.608 | | E(DIHE)=2881.523 E(IMPR)=198.590 E(VDW )=1288.341 E(ELEC)=-23824.638 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=99.196 | | 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)=-14013.859 E(kin)=2974.586 temperature=175.969 | | Etotal =-16988.445 grad(E)=21.005 E(BOND)=1357.546 E(ANGL)=917.254 | | E(DIHE)=2892.739 E(IMPR)=207.083 E(VDW )=1289.502 E(ELEC)=-23753.783 | | E(HARM)=0.000 E(CDIH)=10.126 E(NCS )=0.000 E(NOE )=91.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.817 E(kin)=19.720 temperature=1.167 | | Etotal =42.268 grad(E)=0.303 E(BOND)=30.598 E(ANGL)=24.005 | | E(DIHE)=6.955 E(IMPR)=8.517 E(VDW )=33.827 E(ELEC)=79.625 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13883.369 E(kin)=2993.778 temperature=177.104 | | Etotal =-16877.146 grad(E)=21.234 E(BOND)=1368.248 E(ANGL)=937.875 | | E(DIHE)=2901.180 E(IMPR)=209.073 E(VDW )=1227.575 E(ELEC)=-23622.563 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=91.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.057 E(kin)=30.025 temperature=1.776 | | Etotal =144.460 grad(E)=0.410 E(BOND)=34.585 E(ANGL)=42.473 | | E(DIHE)=10.356 E(IMPR)=7.858 E(VDW )=67.376 E(ELEC)=155.316 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14090.630 E(kin)=3000.475 temperature=177.500 | | Etotal =-17091.105 grad(E)=20.466 E(BOND)=1366.887 E(ANGL)=899.143 | | E(DIHE)=2888.841 E(IMPR)=204.584 E(VDW )=1183.483 E(ELEC)=-23737.510 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=95.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14072.715 E(kin)=2960.134 temperature=175.114 | | Etotal =-17032.849 grad(E)=20.914 E(BOND)=1352.557 E(ANGL)=898.626 | | E(DIHE)=2892.617 E(IMPR)=206.202 E(VDW )=1232.032 E(ELEC)=-23720.758 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=95.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.873 E(kin)=21.248 temperature=1.257 | | Etotal =25.960 grad(E)=0.179 E(BOND)=29.393 E(ANGL)=22.991 | | E(DIHE)=6.487 E(IMPR)=8.299 E(VDW )=45.751 E(ELEC)=55.296 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13946.484 E(kin)=2982.563 temperature=176.441 | | Etotal =-16929.047 grad(E)=21.127 E(BOND)=1363.018 E(ANGL)=924.792 | | E(DIHE)=2898.326 E(IMPR)=208.116 E(VDW )=1229.061 E(ELEC)=-23655.294 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=93.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.907 E(kin)=31.671 temperature=1.874 | | Etotal =139.730 grad(E)=0.381 E(BOND)=33.765 E(ANGL)=41.487 | | E(DIHE)=10.091 E(IMPR)=8.121 E(VDW )=61.061 E(ELEC)=138.723 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14141.458 E(kin)=2959.254 temperature=175.062 | | Etotal =-17100.712 grad(E)=20.808 E(BOND)=1354.108 E(ANGL)=939.603 | | E(DIHE)=2879.650 E(IMPR)=209.331 E(VDW )=1162.393 E(ELEC)=-23740.641 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=84.346 | | 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)=-14123.267 E(kin)=2964.180 temperature=175.353 | | Etotal =-17087.448 grad(E)=20.843 E(BOND)=1343.308 E(ANGL)=910.191 | | E(DIHE)=2880.657 E(IMPR)=205.730 E(VDW )=1180.005 E(ELEC)=-23708.634 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=90.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.641 E(kin)=16.560 temperature=0.980 | | Etotal =18.542 grad(E)=0.172 E(BOND)=30.510 E(ANGL)=19.113 | | E(DIHE)=3.945 E(IMPR)=8.022 E(VDW )=18.440 E(ELEC)=36.646 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13990.680 E(kin)=2977.967 temperature=176.169 | | Etotal =-16968.647 grad(E)=21.056 E(BOND)=1358.090 E(ANGL)=921.142 | | E(DIHE)=2893.909 E(IMPR)=207.520 E(VDW )=1216.797 E(ELEC)=-23668.629 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=92.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.896 E(kin)=29.736 temperature=1.759 | | Etotal =139.405 grad(E)=0.363 E(BOND)=34.068 E(ANGL)=37.712 | | E(DIHE)=11.781 E(IMPR)=8.162 E(VDW )=57.729 E(ELEC)=123.702 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=5.774 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00080 -0.01400 0.01377 ang. mom. [amu A/ps] : -52448.26552-124680.02981-174430.33742 kin. ener. [Kcal/mol] : 0.13089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14556.545 E(kin)=2514.523 temperature=148.753 | | Etotal =-17071.068 grad(E)=20.933 E(BOND)=1343.140 E(ANGL)=972.917 | | E(DIHE)=2879.650 E(IMPR)=216.628 E(VDW )=1162.393 E(ELEC)=-23740.641 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=84.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14996.318 E(kin)=2560.972 temperature=151.501 | | Etotal =-17557.289 grad(E)=19.589 E(BOND)=1263.184 E(ANGL)=832.382 | | E(DIHE)=2889.370 E(IMPR)=186.224 E(VDW )=1199.075 E(ELEC)=-24039.278 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=102.814 | | 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)=-14797.563 E(kin)=2589.854 temperature=153.209 | | Etotal =-17387.417 grad(E)=20.035 E(BOND)=1274.513 E(ANGL)=862.963 | | E(DIHE)=2885.801 E(IMPR)=192.967 E(VDW )=1169.582 E(ELEC)=-23875.314 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=91.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.381 E(kin)=20.084 temperature=1.188 | | Etotal =126.679 grad(E)=0.301 E(BOND)=22.359 E(ANGL)=31.669 | | E(DIHE)=5.719 E(IMPR)=8.962 E(VDW )=16.543 E(ELEC)=103.826 | | E(HARM)=0.000 E(CDIH)=1.654 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 | ------------------------------------------------------------------------------- NBONDS: found 748146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15085.642 E(kin)=2549.352 temperature=150.813 | | Etotal =-17634.994 grad(E)=19.563 E(BOND)=1260.884 E(ANGL)=798.948 | | E(DIHE)=2886.214 E(IMPR)=187.033 E(VDW )=1385.782 E(ELEC)=-24258.255 | | E(HARM)=0.000 E(CDIH)=11.375 E(NCS )=0.000 E(NOE )=93.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15039.266 E(kin)=2546.594 temperature=150.650 | | Etotal =-17585.860 grad(E)=19.536 E(BOND)=1254.990 E(ANGL)=816.120 | | E(DIHE)=2891.077 E(IMPR)=185.511 E(VDW )=1286.906 E(ELEC)=-24124.738 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=93.113 | | 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)=20.862 E(kin)=15.528 temperature=0.919 | | Etotal =27.501 grad(E)=0.166 E(BOND)=19.097 E(ANGL)=17.799 | | E(DIHE)=6.055 E(IMPR)=3.600 E(VDW )=77.326 E(ELEC)=95.155 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=6.804 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14918.415 E(kin)=2568.224 temperature=151.930 | | Etotal =-17486.639 grad(E)=19.785 E(BOND)=1264.751 E(ANGL)=839.542 | | E(DIHE)=2888.439 E(IMPR)=189.239 E(VDW )=1228.244 E(ELEC)=-24000.026 | | E(HARM)=0.000 E(CDIH)=10.784 E(NCS )=0.000 E(NOE )=92.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.314 E(kin)=28.109 temperature=1.663 | | Etotal =135.081 grad(E)=0.348 E(BOND)=22.970 E(ANGL)=34.763 | | E(DIHE)=6.453 E(IMPR)=7.781 E(VDW )=81.041 E(ELEC)=159.594 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15095.800 E(kin)=2525.785 temperature=149.419 | | Etotal =-17621.585 grad(E)=19.710 E(BOND)=1222.133 E(ANGL)=783.911 | | E(DIHE)=2899.590 E(IMPR)=193.455 E(VDW )=1417.337 E(ELEC)=-24251.884 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=104.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15102.300 E(kin)=2536.580 temperature=150.058 | | Etotal =-17638.879 grad(E)=19.406 E(BOND)=1249.785 E(ANGL)=810.175 | | E(DIHE)=2887.681 E(IMPR)=191.308 E(VDW )=1403.209 E(ELEC)=-24282.098 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=91.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.005 E(kin)=14.167 temperature=0.838 | | Etotal =14.440 grad(E)=0.171 E(BOND)=19.103 E(ANGL)=16.915 | | E(DIHE)=5.267 E(IMPR)=6.753 E(VDW )=16.488 E(ELEC)=35.667 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.536 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14979.710 E(kin)=2557.676 temperature=151.306 | | Etotal =-17537.386 grad(E)=19.659 E(BOND)=1259.762 E(ANGL)=829.753 | | E(DIHE)=2888.186 E(IMPR)=189.928 E(VDW )=1286.566 E(ELEC)=-24094.050 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=92.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.637 E(kin)=28.568 temperature=1.690 | | Etotal =131.851 grad(E)=0.350 E(BOND)=22.873 E(ANGL)=33.055 | | E(DIHE)=6.094 E(IMPR)=7.518 E(VDW )=106.169 E(ELEC)=187.310 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15140.459 E(kin)=2516.894 temperature=148.893 | | Etotal =-17657.353 grad(E)=19.704 E(BOND)=1246.278 E(ANGL)=846.754 | | E(DIHE)=2886.467 E(IMPR)=178.175 E(VDW )=1360.698 E(ELEC)=-24274.954 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=89.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15119.237 E(kin)=2541.093 temperature=150.325 | | Etotal =-17660.330 grad(E)=19.397 E(BOND)=1245.748 E(ANGL)=824.497 | | E(DIHE)=2893.570 E(IMPR)=181.421 E(VDW )=1351.183 E(ELEC)=-24257.319 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=90.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.921 E(kin)=17.727 temperature=1.049 | | Etotal =21.786 grad(E)=0.224 E(BOND)=20.875 E(ANGL)=20.600 | | E(DIHE)=5.089 E(IMPR)=6.428 E(VDW )=19.980 E(ELEC)=35.582 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=6.123 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15014.592 E(kin)=2553.530 temperature=151.060 | | Etotal =-17568.122 grad(E)=19.593 E(BOND)=1256.259 E(ANGL)=828.439 | | E(DIHE)=2889.532 E(IMPR)=187.802 E(VDW )=1302.720 E(ELEC)=-24134.868 | | E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=91.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.271 E(kin)=27.244 temperature=1.612 | | Etotal =126.456 grad(E)=0.342 E(BOND)=23.198 E(ANGL)=30.508 | | E(DIHE)=6.306 E(IMPR)=8.141 E(VDW )=96.626 E(ELEC)=177.844 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.00137 0.00140 -0.02504 ang. mom. [amu A/ps] : -76750.65703 41562.61848 -59332.06712 kin. ener. [Kcal/mol] : 0.21370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15508.720 E(kin)=2110.261 temperature=124.838 | | Etotal =-17618.981 grad(E)=19.905 E(BOND)=1246.278 E(ANGL)=880.008 | | E(DIHE)=2886.467 E(IMPR)=183.292 E(VDW )=1360.698 E(ELEC)=-24274.954 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=89.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15959.772 E(kin)=2128.545 temperature=125.919 | | Etotal =-18088.317 grad(E)=18.056 E(BOND)=1148.054 E(ANGL)=741.422 | | E(DIHE)=2890.280 E(IMPR)=168.122 E(VDW )=1411.077 E(ELEC)=-24553.680 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=99.487 | | 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)=-15789.094 E(kin)=2167.811 temperature=128.242 | | Etotal =-17956.905 grad(E)=18.433 E(BOND)=1175.790 E(ANGL)=766.903 | | E(DIHE)=2890.241 E(IMPR)=171.869 E(VDW )=1344.889 E(ELEC)=-24406.992 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=90.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.878 E(kin)=32.775 temperature=1.939 | | Etotal =109.795 grad(E)=0.344 E(BOND)=25.385 E(ANGL)=32.822 | | E(DIHE)=3.842 E(IMPR)=6.064 E(VDW )=28.812 E(ELEC)=82.773 | | E(HARM)=0.000 E(CDIH)=1.547 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 | ------------------------------------------------------------------------------- NBONDS: found 753875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16045.376 E(kin)=2099.303 temperature=124.189 | | Etotal =-18144.679 grad(E)=18.016 E(BOND)=1193.762 E(ANGL)=724.544 | | E(DIHE)=2892.619 E(IMPR)=174.998 E(VDW )=1441.461 E(ELEC)=-24667.651 | | E(HARM)=0.000 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=86.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16011.614 E(kin)=2122.796 temperature=125.579 | | Etotal =-18134.410 grad(E)=17.975 E(BOND)=1154.448 E(ANGL)=725.730 | | E(DIHE)=2884.506 E(IMPR)=173.475 E(VDW )=1420.267 E(ELEC)=-24596.562 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=93.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.850 E(kin)=16.971 temperature=1.004 | | Etotal =27.897 grad(E)=0.223 E(BOND)=18.859 E(ANGL)=14.809 | | E(DIHE)=4.404 E(IMPR)=8.993 E(VDW )=14.005 E(ELEC)=32.056 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=3.145 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15900.354 E(kin)=2145.304 temperature=126.911 | | Etotal =-18045.658 grad(E)=18.204 E(BOND)=1165.119 E(ANGL)=746.317 | | E(DIHE)=2887.373 E(IMPR)=172.672 E(VDW )=1382.578 E(ELEC)=-24501.777 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=92.173 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.318 E(kin)=34.463 temperature=2.039 | | Etotal =119.556 grad(E)=0.369 E(BOND)=24.777 E(ANGL)=32.743 | | E(DIHE)=5.030 E(IMPR)=7.712 E(VDW )=43.973 E(ELEC)=113.683 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16031.175 E(kin)=2134.609 temperature=126.278 | | Etotal =-18165.784 grad(E)=17.728 E(BOND)=1159.301 E(ANGL)=710.328 | | E(DIHE)=2891.399 E(IMPR)=174.283 E(VDW )=1427.901 E(ELEC)=-24630.499 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=90.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16045.562 E(kin)=2111.695 temperature=124.923 | | Etotal =-18157.257 grad(E)=17.890 E(BOND)=1150.387 E(ANGL)=715.013 | | E(DIHE)=2887.872 E(IMPR)=167.636 E(VDW )=1417.739 E(ELEC)=-24595.857 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=90.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.284 E(kin)=14.411 temperature=0.853 | | Etotal =15.489 grad(E)=0.160 E(BOND)=12.874 E(ANGL)=11.809 | | E(DIHE)=5.484 E(IMPR)=7.485 E(VDW )=19.382 E(ELEC)=23.596 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15948.757 E(kin)=2134.101 temperature=126.248 | | Etotal =-18082.857 grad(E)=18.100 E(BOND)=1160.208 E(ANGL)=735.882 | | E(DIHE)=2887.539 E(IMPR)=170.993 E(VDW )=1394.299 E(ELEC)=-24533.137 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=91.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.723 E(kin)=33.347 temperature=1.973 | | Etotal =111.250 grad(E)=0.348 E(BOND)=22.644 E(ANGL)=31.289 | | E(DIHE)=5.191 E(IMPR)=7.997 E(VDW )=41.098 E(ELEC)=103.770 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=5.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16025.013 E(kin)=2103.583 temperature=124.443 | | Etotal =-18128.596 grad(E)=18.066 E(BOND)=1175.783 E(ANGL)=733.487 | | E(DIHE)=2874.539 E(IMPR)=164.321 E(VDW )=1404.937 E(ELEC)=-24576.700 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=85.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16052.557 E(kin)=2111.890 temperature=124.934 | | Etotal =-18164.446 grad(E)=17.887 E(BOND)=1149.485 E(ANGL)=715.365 | | E(DIHE)=2887.685 E(IMPR)=163.095 E(VDW )=1405.583 E(ELEC)=-24585.053 | | E(HARM)=0.000 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=89.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.161 E(kin)=15.996 temperature=0.946 | | Etotal =23.251 grad(E)=0.104 E(BOND)=12.400 E(ANGL)=9.390 | | E(DIHE)=5.809 E(IMPR)=7.490 E(VDW )=10.412 E(ELEC)=18.538 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=2.536 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15974.707 E(kin)=2128.548 temperature=125.919 | | Etotal =-18103.255 grad(E)=18.046 E(BOND)=1157.528 E(ANGL)=730.753 | | E(DIHE)=2887.576 E(IMPR)=169.019 E(VDW )=1397.120 E(ELEC)=-24546.116 | | E(HARM)=0.000 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=91.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.748 E(kin)=31.472 temperature=1.862 | | Etotal =103.275 grad(E)=0.320 E(BOND)=21.085 E(ANGL)=28.900 | | E(DIHE)=5.353 E(IMPR)=8.584 E(VDW )=36.301 E(ELEC)=93.099 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.00216 -0.00453 -0.01613 ang. mom. [amu A/ps] : 12230.00200 37136.09261 27208.33812 kin. ener. [Kcal/mol] : 0.09665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16421.625 E(kin)=1681.961 temperature=99.501 | | Etotal =-18103.586 grad(E)=18.186 E(BOND)=1175.783 E(ANGL)=758.497 | | E(DIHE)=2874.539 E(IMPR)=164.321 E(VDW )=1404.937 E(ELEC)=-24576.700 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=85.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16910.045 E(kin)=1721.736 temperature=101.853 | | Etotal =-18631.780 grad(E)=16.093 E(BOND)=1071.575 E(ANGL)=624.789 | | E(DIHE)=2889.919 E(IMPR)=145.163 E(VDW )=1441.398 E(ELEC)=-24905.737 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=90.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16719.667 E(kin)=1750.222 temperature=103.539 | | Etotal =-18469.890 grad(E)=16.581 E(BOND)=1072.184 E(ANGL)=649.290 | | E(DIHE)=2883.499 E(IMPR)=150.384 E(VDW )=1413.660 E(ELEC)=-24739.553 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=91.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.859 E(kin)=30.710 temperature=1.817 | | Etotal =124.151 grad(E)=0.432 E(BOND)=24.093 E(ANGL)=32.543 | | E(DIHE)=4.216 E(IMPR)=3.990 E(VDW )=17.087 E(ELEC)=94.302 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=4.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16985.834 E(kin)=1699.184 temperature=100.519 | | Etotal =-18685.018 grad(E)=15.824 E(BOND)=1070.563 E(ANGL)=596.960 | | E(DIHE)=2897.702 E(IMPR)=141.431 E(VDW )=1537.646 E(ELEC)=-25024.464 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=87.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.036 E(kin)=1698.883 temperature=100.502 | | Etotal =-18662.919 grad(E)=16.023 E(BOND)=1052.897 E(ANGL)=613.892 | | E(DIHE)=2889.868 E(IMPR)=144.391 E(VDW )=1502.251 E(ELEC)=-24964.961 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=90.324 | | 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)=23.438 E(kin)=13.132 temperature=0.777 | | Etotal =21.698 grad(E)=0.160 E(BOND)=14.371 E(ANGL)=17.389 | | E(DIHE)=4.840 E(IMPR)=4.520 E(VDW )=26.058 E(ELEC)=38.462 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.688 | | 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)=-16841.852 E(kin)=1724.553 temperature=102.020 | | Etotal =-18566.404 grad(E)=16.302 E(BOND)=1062.540 E(ANGL)=631.591 | | E(DIHE)=2886.683 E(IMPR)=147.387 E(VDW )=1457.956 E(ELEC)=-24852.257 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=91.062 | | 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)=160.752 E(kin)=34.881 temperature=2.063 | | Etotal =131.366 grad(E)=0.428 E(BOND)=22.057 E(ANGL)=31.528 | | E(DIHE)=5.545 E(IMPR)=5.211 E(VDW )=49.473 E(ELEC)=133.747 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16996.843 E(kin)=1713.684 temperature=101.377 | | Etotal =-18710.527 grad(E)=15.773 E(BOND)=1025.797 E(ANGL)=610.293 | | E(DIHE)=2884.491 E(IMPR)=141.156 E(VDW )=1513.055 E(ELEC)=-24985.550 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=90.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16994.487 E(kin)=1692.106 temperature=100.101 | | Etotal =-18686.593 grad(E)=15.962 E(BOND)=1045.060 E(ANGL)=610.615 | | E(DIHE)=2886.499 E(IMPR)=144.732 E(VDW )=1508.756 E(ELEC)=-24983.463 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=90.340 | | 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)=6.611 E(kin)=10.255 temperature=0.607 | | Etotal =11.550 grad(E)=0.125 E(BOND)=16.492 E(ANGL)=10.233 | | E(DIHE)=3.031 E(IMPR)=4.079 E(VDW )=13.899 E(ELEC)=20.743 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16892.730 E(kin)=1713.737 temperature=101.380 | | Etotal =-18606.467 grad(E)=16.189 E(BOND)=1056.714 E(ANGL)=624.599 | | E(DIHE)=2886.622 E(IMPR)=146.502 E(VDW )=1474.889 E(ELEC)=-24895.992 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=90.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.731 E(kin)=32.865 temperature=1.944 | | Etotal =121.488 grad(E)=0.391 E(BOND)=21.975 E(ANGL)=28.202 | | E(DIHE)=4.855 E(IMPR)=5.022 E(VDW )=47.640 E(ELEC)=126.073 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.879 | | 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 759550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16952.450 E(kin)=1682.421 temperature=99.528 | | Etotal =-18634.870 grad(E)=16.207 E(BOND)=1045.978 E(ANGL)=636.588 | | E(DIHE)=2875.866 E(IMPR)=142.219 E(VDW )=1480.776 E(ELEC)=-24917.953 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=91.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16980.861 E(kin)=1684.752 temperature=99.666 | | Etotal =-18665.613 grad(E)=16.002 E(BOND)=1049.985 E(ANGL)=621.757 | | E(DIHE)=2881.629 E(IMPR)=146.000 E(VDW )=1491.263 E(ELEC)=-24955.580 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=90.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.589 E(kin)=11.723 temperature=0.694 | | Etotal =19.905 grad(E)=0.104 E(BOND)=14.717 E(ANGL)=14.083 | | E(DIHE)=4.791 E(IMPR)=4.248 E(VDW )=15.549 E(ELEC)=32.581 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=2.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16914.763 E(kin)=1706.491 temperature=100.952 | | Etotal =-18621.254 grad(E)=16.142 E(BOND)=1055.031 E(ANGL)=623.889 | | E(DIHE)=2885.374 E(IMPR)=146.377 E(VDW )=1478.983 E(ELEC)=-24910.889 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=90.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.394 E(kin)=31.654 temperature=1.873 | | Etotal =108.740 grad(E)=0.352 E(BOND)=20.611 E(ANGL)=25.448 | | E(DIHE)=5.300 E(IMPR)=4.845 E(VDW )=42.578 E(ELEC)=113.367 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=3.574 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00295 0.01648 -0.00365 ang. mom. [amu A/ps] : 50853.58800 -81311.54260 -33031.74350 kin. ener. [Kcal/mol] : 0.09947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17362.249 E(kin)=1272.621 temperature=75.285 | | Etotal =-18634.870 grad(E)=16.207 E(BOND)=1045.978 E(ANGL)=636.588 | | E(DIHE)=2875.866 E(IMPR)=142.219 E(VDW )=1480.776 E(ELEC)=-24917.953 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=91.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17844.357 E(kin)=1291.092 temperature=76.378 | | Etotal =-19135.449 grad(E)=13.926 E(BOND)=954.957 E(ANGL)=515.602 | | E(DIHE)=2879.611 E(IMPR)=120.998 E(VDW )=1504.659 E(ELEC)=-25212.460 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=92.035 | | 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)=-17654.829 E(kin)=1326.577 temperature=78.477 | | Etotal =-18981.406 grad(E)=14.438 E(BOND)=974.241 E(ANGL)=560.853 | | E(DIHE)=2875.861 E(IMPR)=128.420 E(VDW )=1469.163 E(ELEC)=-25088.958 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=89.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.219 E(kin)=27.388 temperature=1.620 | | Etotal =124.551 grad(E)=0.473 E(BOND)=22.936 E(ANGL)=25.319 | | E(DIHE)=3.671 E(IMPR)=7.618 E(VDW )=13.430 E(ELEC)=101.183 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=2.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17918.391 E(kin)=1277.607 temperature=75.580 | | Etotal =-19195.998 grad(E)=13.708 E(BOND)=965.258 E(ANGL)=502.218 | | E(DIHE)=2883.253 E(IMPR)=122.138 E(VDW )=1579.230 E(ELEC)=-25344.430 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=86.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17886.868 E(kin)=1276.273 temperature=75.501 | | Etotal =-19163.142 grad(E)=13.854 E(BOND)=949.844 E(ANGL)=522.564 | | E(DIHE)=2877.222 E(IMPR)=124.162 E(VDW )=1564.065 E(ELEC)=-25299.399 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=87.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.153 E(kin)=9.787 temperature=0.579 | | Etotal =21.108 grad(E)=0.160 E(BOND)=15.884 E(ANGL)=10.995 | | E(DIHE)=2.428 E(IMPR)=3.595 E(VDW )=22.930 E(ELEC)=42.684 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17770.849 E(kin)=1301.425 temperature=76.989 | | Etotal =-19072.274 grad(E)=14.146 E(BOND)=962.043 E(ANGL)=541.709 | | E(DIHE)=2876.542 E(IMPR)=126.291 E(VDW )=1516.614 E(ELEC)=-25194.178 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=88.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.589 E(kin)=32.489 temperature=1.922 | | Etotal =127.421 grad(E)=0.458 E(BOND)=23.194 E(ANGL)=27.340 | | E(DIHE)=3.186 E(IMPR)=6.326 E(VDW )=51.036 E(ELEC)=130.772 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17927.415 E(kin)=1285.454 temperature=76.044 | | Etotal =-19212.868 grad(E)=13.610 E(BOND)=951.851 E(ANGL)=520.292 | | E(DIHE)=2867.743 E(IMPR)=123.607 E(VDW )=1559.141 E(ELEC)=-25336.358 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=93.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17926.658 E(kin)=1269.082 temperature=75.076 | | Etotal =-19195.740 grad(E)=13.747 E(BOND)=950.951 E(ANGL)=525.556 | | E(DIHE)=2873.456 E(IMPR)=123.778 E(VDW )=1577.470 E(ELEC)=-25344.470 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=88.926 | | 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)=2.978 E(kin)=9.752 temperature=0.577 | | Etotal =9.351 grad(E)=0.119 E(BOND)=16.172 E(ANGL)=9.861 | | E(DIHE)=3.923 E(IMPR)=3.799 E(VDW )=10.032 E(ELEC)=16.518 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17822.785 E(kin)=1290.644 temperature=76.351 | | Etotal =-19113.429 grad(E)=14.013 E(BOND)=958.346 E(ANGL)=536.324 | | E(DIHE)=2875.513 E(IMPR)=125.453 E(VDW )=1536.899 E(ELEC)=-25244.276 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=88.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.753 E(kin)=31.111 temperature=1.840 | | Etotal =119.335 grad(E)=0.424 E(BOND)=21.752 E(ANGL)=24.263 | | E(DIHE)=3.743 E(IMPR)=5.735 E(VDW )=50.922 E(ELEC)=128.496 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17901.928 E(kin)=1259.295 temperature=74.497 | | Etotal =-19161.223 grad(E)=14.021 E(BOND)=960.183 E(ANGL)=538.052 | | E(DIHE)=2874.481 E(IMPR)=121.476 E(VDW )=1495.234 E(ELEC)=-25246.296 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=87.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17909.931 E(kin)=1264.562 temperature=74.808 | | Etotal =-19174.493 grad(E)=13.779 E(BOND)=949.129 E(ANGL)=530.678 | | E(DIHE)=2870.035 E(IMPR)=124.322 E(VDW )=1528.326 E(ELEC)=-25275.178 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=89.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.854 E(kin)=10.407 temperature=0.616 | | Etotal =10.291 grad(E)=0.111 E(BOND)=15.752 E(ANGL)=8.609 | | E(DIHE)=3.337 E(IMPR)=3.476 E(VDW )=29.786 E(ELEC)=27.977 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17844.572 E(kin)=1284.123 temperature=75.965 | | Etotal =-19128.695 grad(E)=13.954 E(BOND)=956.041 E(ANGL)=534.913 | | E(DIHE)=2874.143 E(IMPR)=125.171 E(VDW )=1534.756 E(ELEC)=-25252.001 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=89.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.634 E(kin)=29.674 temperature=1.755 | | Etotal =106.800 grad(E)=0.385 E(BOND)=20.805 E(ANGL)=21.588 | | E(DIHE)=4.350 E(IMPR)=5.285 E(VDW )=46.694 E(ELEC)=112.952 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : -0.00432 -0.00179 -0.00101 ang. mom. [amu A/ps] : 91381.15612 -1186.25665 22294.73110 kin. ener. [Kcal/mol] : 0.00774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18323.976 E(kin)=837.247 temperature=49.529 | | Etotal =-19161.223 grad(E)=14.021 E(BOND)=960.183 E(ANGL)=538.052 | | E(DIHE)=2874.481 E(IMPR)=121.476 E(VDW )=1495.234 E(ELEC)=-25246.296 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=87.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18782.340 E(kin)=868.457 temperature=51.376 | | Etotal =-19650.797 grad(E)=11.238 E(BOND)=861.185 E(ANGL)=436.237 | | E(DIHE)=2865.312 E(IMPR)=104.615 E(VDW )=1586.675 E(ELEC)=-25605.178 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=90.970 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18603.492 E(kin)=901.192 temperature=53.312 | | Etotal =-19504.685 grad(E)=11.957 E(BOND)=872.789 E(ANGL)=462.547 | | E(DIHE)=2870.258 E(IMPR)=106.827 E(VDW )=1526.922 E(ELEC)=-25440.906 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=88.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.072 E(kin)=28.779 temperature=1.702 | | Etotal =121.215 grad(E)=0.548 E(BOND)=19.461 E(ANGL)=23.282 | | E(DIHE)=3.821 E(IMPR)=3.440 E(VDW )=30.248 E(ELEC)=108.814 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18846.423 E(kin)=852.936 temperature=50.458 | | Etotal =-19699.359 grad(E)=11.072 E(BOND)=864.241 E(ANGL)=414.788 | | E(DIHE)=2870.771 E(IMPR)=98.864 E(VDW )=1644.416 E(ELEC)=-25688.639 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=88.284 | | 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)=-18814.743 E(kin)=852.552 temperature=50.435 | | Etotal =-19667.295 grad(E)=11.290 E(BOND)=853.243 E(ANGL)=435.796 | | E(DIHE)=2864.568 E(IMPR)=103.156 E(VDW )=1635.421 E(ELEC)=-25656.142 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=88.563 | | 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)=15.926 E(kin)=11.322 temperature=0.670 | | Etotal =19.903 grad(E)=0.226 E(BOND)=12.746 E(ANGL)=11.485 | | E(DIHE)=3.908 E(IMPR)=3.123 E(VDW )=20.916 E(ELEC)=31.414 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18709.118 E(kin)=876.872 temperature=51.874 | | Etotal =-19585.990 grad(E)=11.624 E(BOND)=863.016 E(ANGL)=449.172 | | E(DIHE)=2867.413 E(IMPR)=104.991 E(VDW )=1581.172 E(ELEC)=-25548.524 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=88.376 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.720 E(kin)=32.706 temperature=1.935 | | Etotal =118.975 grad(E)=0.536 E(BOND)=19.134 E(ANGL)=22.713 | | E(DIHE)=4.798 E(IMPR)=3.763 E(VDW )=60.160 E(ELEC)=134.147 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18827.693 E(kin)=840.962 temperature=49.749 | | Etotal =-19668.655 grad(E)=11.284 E(BOND)=833.795 E(ANGL)=435.892 | | E(DIHE)=2869.721 E(IMPR)=99.819 E(VDW )=1626.656 E(ELEC)=-25628.926 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=87.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18845.800 E(kin)=842.735 temperature=49.854 | | Etotal =-19688.535 grad(E)=11.183 E(BOND)=847.875 E(ANGL)=430.689 | | E(DIHE)=2868.762 E(IMPR)=98.578 E(VDW )=1636.029 E(ELEC)=-25663.684 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=85.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.018 E(kin)=8.037 temperature=0.475 | | Etotal =12.092 grad(E)=0.091 E(BOND)=10.093 E(ANGL)=6.426 | | E(DIHE)=1.601 E(IMPR)=2.884 E(VDW )=7.439 E(ELEC)=16.756 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=1.730 | | 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)=-18754.678 E(kin)=865.493 temperature=51.200 | | Etotal =-19620.171 grad(E)=11.477 E(BOND)=857.969 E(ANGL)=443.011 | | E(DIHE)=2867.863 E(IMPR)=102.853 E(VDW )=1599.457 E(ELEC)=-25586.910 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=87.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.367 E(kin)=31.522 temperature=1.865 | | Etotal =108.730 grad(E)=0.487 E(BOND)=18.138 E(ANGL)=20.823 | | E(DIHE)=4.075 E(IMPR)=4.621 E(VDW )=55.678 E(ELEC)=122.628 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.324 | | 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 767805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18802.330 E(kin)=827.774 temperature=48.969 | | Etotal =-19630.104 grad(E)=11.640 E(BOND)=857.552 E(ANGL)=449.388 | | E(DIHE)=2871.082 E(IMPR)=99.119 E(VDW )=1588.701 E(ELEC)=-25594.417 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=90.801 | | 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)=-18821.916 E(kin)=842.169 temperature=49.821 | | Etotal =-19664.085 grad(E)=11.244 E(BOND)=849.076 E(ANGL)=437.341 | | E(DIHE)=2871.507 E(IMPR)=100.978 E(VDW )=1587.520 E(ELEC)=-25605.417 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=86.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.402 E(kin)=8.672 temperature=0.513 | | Etotal =13.776 grad(E)=0.170 E(BOND)=8.932 E(ANGL)=8.372 | | E(DIHE)=1.232 E(IMPR)=2.457 E(VDW )=10.377 E(ELEC)=16.925 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18771.488 E(kin)=859.662 temperature=50.855 | | Etotal =-19631.150 grad(E)=11.419 E(BOND)=855.746 E(ANGL)=441.593 | | E(DIHE)=2868.774 E(IMPR)=102.385 E(VDW )=1596.473 E(ELEC)=-25591.537 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=87.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.865 E(kin)=29.428 temperature=1.741 | | Etotal =96.311 grad(E)=0.442 E(BOND)=16.778 E(ANGL)=18.675 | | E(DIHE)=3.915 E(IMPR)=4.264 E(VDW )=48.772 E(ELEC)=106.836 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.330 | | 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] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00704 -0.00344 -0.00655 ang. mom. [amu A/ps] : 6210.73685 289.89011 18904.05965 kin. ener. [Kcal/mol] : 0.03534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19210.145 E(kin)=419.959 temperature=24.844 | | Etotal =-19630.104 grad(E)=11.640 E(BOND)=857.552 E(ANGL)=449.388 | | E(DIHE)=2871.082 E(IMPR)=99.119 E(VDW )=1588.701 E(ELEC)=-25594.417 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=90.801 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19682.390 E(kin)=438.757 temperature=25.956 | | Etotal =-20121.147 grad(E)=8.037 E(BOND)=747.444 E(ANGL)=344.308 | | E(DIHE)=2863.011 E(IMPR)=77.458 E(VDW )=1641.444 E(ELEC)=-25889.239 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=87.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19511.026 E(kin)=480.166 temperature=28.405 | | Etotal =-19991.193 grad(E)=8.698 E(BOND)=768.812 E(ANGL)=365.805 | | E(DIHE)=2866.418 E(IMPR)=84.135 E(VDW )=1593.330 E(ELEC)=-25763.516 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=86.660 | | 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)=144.466 E(kin)=32.579 temperature=1.927 | | Etotal =118.712 grad(E)=0.750 E(BOND)=20.031 E(ANGL)=24.560 | | E(DIHE)=2.437 E(IMPR)=3.657 E(VDW )=17.973 E(ELEC)=88.472 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=2.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19746.257 E(kin)=424.557 temperature=25.116 | | Etotal =-20170.814 grad(E)=7.610 E(BOND)=757.777 E(ANGL)=325.292 | | E(DIHE)=2863.569 E(IMPR)=75.358 E(VDW )=1711.872 E(ELEC)=-25997.805 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=85.542 | | 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)=-19720.106 E(kin)=429.889 temperature=25.431 | | Etotal =-20149.995 grad(E)=7.810 E(BOND)=749.372 E(ANGL)=335.557 | | E(DIHE)=2863.628 E(IMPR)=76.771 E(VDW )=1683.804 E(ELEC)=-25951.065 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=85.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.045 E(kin)=8.010 temperature=0.474 | | Etotal =16.855 grad(E)=0.224 E(BOND)=9.516 E(ANGL)=7.194 | | E(DIHE)=0.766 E(IMPR)=1.846 E(VDW )=20.922 E(ELEC)=33.377 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=1.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19615.566 E(kin)=455.028 temperature=26.918 | | Etotal =-20070.594 grad(E)=8.254 E(BOND)=759.092 E(ANGL)=350.681 | | E(DIHE)=2865.023 E(IMPR)=80.453 E(VDW )=1638.567 E(ELEC)=-25857.291 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=85.872 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.660 E(kin)=34.565 temperature=2.045 | | Etotal =116.159 grad(E)=0.710 E(BOND)=18.449 E(ANGL)=23.584 | | E(DIHE)=2.282 E(IMPR)=4.685 E(VDW )=49.262 E(ELEC)=115.171 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19738.088 E(kin)=430.177 temperature=25.448 | | Etotal =-20168.265 grad(E)=7.604 E(BOND)=752.289 E(ANGL)=340.190 | | E(DIHE)=2863.232 E(IMPR)=79.272 E(VDW )=1703.389 E(ELEC)=-25999.729 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=84.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19743.630 E(kin)=421.759 temperature=24.950 | | Etotal =-20165.389 grad(E)=7.707 E(BOND)=749.899 E(ANGL)=338.295 | | E(DIHE)=2861.800 E(IMPR)=76.369 E(VDW )=1712.675 E(ELEC)=-25998.360 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=86.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.614 E(kin)=4.945 temperature=0.293 | | Etotal =5.570 grad(E)=0.113 E(BOND)=8.560 E(ANGL)=6.123 | | E(DIHE)=1.730 E(IMPR)=2.013 E(VDW )=4.483 E(ELEC)=10.646 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=0.836 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19658.254 E(kin)=443.938 temperature=26.262 | | Etotal =-20102.192 grad(E)=8.072 E(BOND)=756.028 E(ANGL)=346.552 | | E(DIHE)=2863.948 E(IMPR)=79.092 E(VDW )=1663.269 E(ELEC)=-25904.314 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=85.960 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.113 E(kin)=32.413 temperature=1.917 | | Etotal =104.893 grad(E)=0.638 E(BOND)=16.435 E(ANGL)=20.430 | | E(DIHE)=2.603 E(IMPR)=4.437 E(VDW )=53.338 E(ELEC)=115.339 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.594 | | 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 770470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19709.405 E(kin)=406.554 temperature=24.051 | | Etotal =-20115.959 grad(E)=8.123 E(BOND)=759.473 E(ANGL)=354.448 | | E(DIHE)=2864.819 E(IMPR)=82.452 E(VDW )=1646.622 E(ELEC)=-25916.985 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=85.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19726.196 E(kin)=418.742 temperature=24.772 | | Etotal =-20144.938 grad(E)=7.792 E(BOND)=750.882 E(ANGL)=343.847 | | E(DIHE)=2864.965 E(IMPR)=79.132 E(VDW )=1675.974 E(ELEC)=-25953.840 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=86.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.556 E(kin)=3.228 temperature=0.191 | | Etotal =10.106 grad(E)=0.093 E(BOND)=6.780 E(ANGL)=6.463 | | E(DIHE)=2.326 E(IMPR)=1.918 E(VDW )=23.618 E(ELEC)=29.006 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=1.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19675.240 E(kin)=437.639 temperature=25.890 | | Etotal =-20112.879 grad(E)=8.002 E(BOND)=754.742 E(ANGL)=345.876 | | E(DIHE)=2864.203 E(IMPR)=79.102 E(VDW )=1666.446 E(ELEC)=-25916.695 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=86.016 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.889 E(kin)=30.159 temperature=1.784 | | Etotal =92.844 grad(E)=0.567 E(BOND)=14.800 E(ANGL)=18.024 | | E(DIHE)=2.575 E(IMPR)=3.961 E(VDW )=47.994 E(ELEC)=103.187 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=1.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51208 16.23413 -24.83677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20115.959 grad(E)=8.123 E(BOND)=759.473 E(ANGL)=354.448 | | E(DIHE)=2864.819 E(IMPR)=82.452 E(VDW )=1646.622 E(ELEC)=-25916.985 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=85.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20123.956 grad(E)=7.873 E(BOND)=755.450 E(ANGL)=351.146 | | E(DIHE)=2864.788 E(IMPR)=81.706 E(VDW )=1646.555 E(ELEC)=-25916.786 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=85.101 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20184.635 grad(E)=5.791 E(BOND)=723.779 E(ANGL)=326.489 | | E(DIHE)=2864.545 E(IMPR)=76.522 E(VDW )=1646.036 E(ELEC)=-25914.993 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=85.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20247.356 grad(E)=4.621 E(BOND)=680.449 E(ANGL)=304.695 | | E(DIHE)=2864.232 E(IMPR)=75.621 E(VDW )=1645.356 E(ELEC)=-25910.561 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=85.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20264.473 grad(E)=7.341 E(BOND)=659.126 E(ANGL)=298.213 | | E(DIHE)=2863.687 E(IMPR)=90.017 E(VDW )=1643.509 E(ELEC)=-25911.844 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=85.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20273.954 grad(E)=4.268 E(BOND)=664.615 E(ANGL)=299.896 | | E(DIHE)=2863.871 E(IMPR)=72.071 E(VDW )=1644.144 E(ELEC)=-25911.364 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=85.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20305.365 grad(E)=2.370 E(BOND)=653.328 E(ANGL)=292.180 | | E(DIHE)=2863.526 E(IMPR)=65.471 E(VDW )=1642.273 E(ELEC)=-25914.993 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=85.557 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20310.786 grad(E)=2.776 E(BOND)=652.732 E(ANGL)=290.142 | | E(DIHE)=2863.367 E(IMPR)=66.028 E(VDW )=1641.254 E(ELEC)=-25917.252 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=85.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20321.364 grad(E)=3.777 E(BOND)=651.561 E(ANGL)=286.545 | | E(DIHE)=2863.197 E(IMPR)=68.229 E(VDW )=1639.006 E(ELEC)=-25922.788 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=85.682 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-20322.584 grad(E)=2.778 E(BOND)=651.316 E(ANGL)=287.058 | | E(DIHE)=2863.228 E(IMPR)=64.838 E(VDW )=1639.531 E(ELEC)=-25921.441 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=85.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20335.921 grad(E)=2.401 E(BOND)=649.475 E(ANGL)=283.623 | | E(DIHE)=2862.805 E(IMPR)=64.548 E(VDW )=1637.374 E(ELEC)=-25926.654 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=85.710 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20336.150 grad(E)=2.728 E(BOND)=649.586 E(ANGL)=283.345 | | E(DIHE)=2862.749 E(IMPR)=65.606 E(VDW )=1637.070 E(ELEC)=-25927.433 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=85.720 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20353.569 grad(E)=1.754 E(BOND)=648.057 E(ANGL)=279.766 | | E(DIHE)=2862.099 E(IMPR)=62.545 E(VDW )=1634.362 E(ELEC)=-25933.371 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=85.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20355.716 grad(E)=2.248 E(BOND)=649.262 E(ANGL)=279.235 | | E(DIHE)=2861.812 E(IMPR)=64.087 E(VDW )=1633.166 E(ELEC)=-25936.303 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=85.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20370.290 grad(E)=2.278 E(BOND)=648.545 E(ANGL)=276.196 | | E(DIHE)=2861.794 E(IMPR)=63.787 E(VDW )=1630.460 E(ELEC)=-25944.089 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=85.673 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20370.430 grad(E)=2.514 E(BOND)=648.941 E(ANGL)=276.129 | | E(DIHE)=2861.800 E(IMPR)=64.391 E(VDW )=1630.201 E(ELEC)=-25944.928 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=85.666 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20383.221 grad(E)=3.182 E(BOND)=651.144 E(ANGL)=274.233 | | E(DIHE)=2861.308 E(IMPR)=66.091 E(VDW )=1627.774 E(ELEC)=-25956.585 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=85.486 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20383.444 grad(E)=2.799 E(BOND)=650.570 E(ANGL)=274.233 | | E(DIHE)=2861.360 E(IMPR)=64.790 E(VDW )=1628.011 E(ELEC)=-25955.241 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=85.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20398.802 grad(E)=2.208 E(BOND)=651.441 E(ANGL)=273.598 | | E(DIHE)=2861.238 E(IMPR)=63.250 E(VDW )=1626.418 E(ELEC)=-25967.256 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=85.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20399.317 grad(E)=2.622 E(BOND)=652.341 E(ANGL)=273.990 | | E(DIHE)=2861.222 E(IMPR)=64.363 E(VDW )=1626.171 E(ELEC)=-25969.883 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=85.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20408.276 grad(E)=3.531 E(BOND)=654.068 E(ANGL)=273.866 | | E(DIHE)=2861.416 E(IMPR)=67.314 E(VDW )=1625.415 E(ELEC)=-25982.443 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=84.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20409.583 grad(E)=2.510 E(BOND)=652.896 E(ANGL)=273.569 | | E(DIHE)=2861.355 E(IMPR)=64.052 E(VDW )=1625.517 E(ELEC)=-25979.151 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=85.005 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20420.439 grad(E)=1.497 E(BOND)=653.299 E(ANGL)=271.845 | | E(DIHE)=2861.203 E(IMPR)=62.444 E(VDW )=1625.390 E(ELEC)=-25986.514 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=84.729 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-20420.702 grad(E)=1.709 E(BOND)=653.902 E(ANGL)=271.789 | | E(DIHE)=2861.181 E(IMPR)=62.992 E(VDW )=1625.423 E(ELEC)=-25987.847 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=84.683 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20427.424 grad(E)=1.301 E(BOND)=652.590 E(ANGL)=270.389 | | E(DIHE)=2860.900 E(IMPR)=62.130 E(VDW )=1625.620 E(ELEC)=-25990.919 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=84.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20428.110 grad(E)=1.714 E(BOND)=652.671 E(ANGL)=270.148 | | E(DIHE)=2860.789 E(IMPR)=62.897 E(VDW )=1625.762 E(ELEC)=-25992.257 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=84.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-20433.950 grad(E)=2.582 E(BOND)=651.139 E(ANGL)=269.349 | | E(DIHE)=2860.528 E(IMPR)=64.584 E(VDW )=1626.416 E(ELEC)=-25997.945 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=84.582 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20434.224 grad(E)=2.110 E(BOND)=651.175 E(ANGL)=269.339 | | E(DIHE)=2860.569 E(IMPR)=63.419 E(VDW )=1626.273 E(ELEC)=-25996.953 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=84.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20442.281 grad(E)=1.381 E(BOND)=649.705 E(ANGL)=269.308 | | E(DIHE)=2860.281 E(IMPR)=61.975 E(VDW )=1626.985 E(ELEC)=-26002.555 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=84.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20443.187 grad(E)=1.769 E(BOND)=649.718 E(ANGL)=269.798 | | E(DIHE)=2860.161 E(IMPR)=62.807 E(VDW )=1627.417 E(ELEC)=-26005.158 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=84.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20451.392 grad(E)=1.165 E(BOND)=648.218 E(ANGL)=269.389 | | E(DIHE)=2860.123 E(IMPR)=61.882 E(VDW )=1628.553 E(ELEC)=-26011.551 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=84.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20452.216 grad(E)=1.482 E(BOND)=648.517 E(ANGL)=269.734 | | E(DIHE)=2860.125 E(IMPR)=62.563 E(VDW )=1629.149 E(ELEC)=-26014.309 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=84.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20455.560 grad(E)=2.615 E(BOND)=648.487 E(ANGL)=267.776 | | E(DIHE)=2860.320 E(IMPR)=64.570 E(VDW )=1630.477 E(ELEC)=-26019.233 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=84.736 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20456.518 grad(E)=1.712 E(BOND)=648.029 E(ANGL)=268.147 | | E(DIHE)=2860.250 E(IMPR)=62.688 E(VDW )=1630.013 E(ELEC)=-26017.659 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=84.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20460.818 grad(E)=1.406 E(BOND)=648.087 E(ANGL)=266.688 | | E(DIHE)=2860.411 E(IMPR)=61.840 E(VDW )=1631.054 E(ELEC)=-26020.955 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=84.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20460.818 grad(E)=1.404 E(BOND)=648.087 E(ANGL)=266.689 | | E(DIHE)=2860.411 E(IMPR)=61.838 E(VDW )=1631.053 E(ELEC)=-26020.952 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=84.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20465.401 grad(E)=1.134 E(BOND)=647.702 E(ANGL)=265.915 | | E(DIHE)=2860.519 E(IMPR)=61.290 E(VDW )=1631.763 E(ELEC)=-26024.556 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=84.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20467.793 grad(E)=1.881 E(BOND)=648.414 E(ANGL)=265.628 | | E(DIHE)=2860.693 E(IMPR)=62.307 E(VDW )=1632.908 E(ELEC)=-26029.621 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=84.694 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20470.736 grad(E)=2.548 E(BOND)=651.257 E(ANGL)=266.725 | | E(DIHE)=2860.944 E(IMPR)=63.977 E(VDW )=1635.258 E(ELEC)=-26040.672 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=84.697 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20472.212 grad(E)=1.463 E(BOND)=649.856 E(ANGL)=266.001 | | E(DIHE)=2860.844 E(IMPR)=61.588 E(VDW )=1634.338 E(ELEC)=-26036.636 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=84.690 | | 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= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-20476.477 grad(E)=1.025 E(BOND)=649.972 E(ANGL)=265.576 | | E(DIHE)=2860.926 E(IMPR)=61.128 E(VDW )=1635.396 E(ELEC)=-26041.294 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=84.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-20478.781 grad(E)=1.343 E(BOND)=651.517 E(ANGL)=265.836 | | E(DIHE)=2861.076 E(IMPR)=61.846 E(VDW )=1637.077 E(ELEC)=-26048.029 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=84.707 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-20484.085 grad(E)=1.405 E(BOND)=651.894 E(ANGL)=264.484 | | E(DIHE)=2861.132 E(IMPR)=62.393 E(VDW )=1639.886 E(ELEC)=-26055.659 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=84.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20484.094 grad(E)=1.348 E(BOND)=651.819 E(ANGL)=264.500 | | E(DIHE)=2861.128 E(IMPR)=62.262 E(VDW )=1639.767 E(ELEC)=-26055.357 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=84.606 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20487.957 grad(E)=1.947 E(BOND)=652.388 E(ANGL)=263.229 | | E(DIHE)=2860.719 E(IMPR)=62.768 E(VDW )=1643.036 E(ELEC)=-26061.698 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=84.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-20488.267 grad(E)=1.503 E(BOND)=651.970 E(ANGL)=263.331 | | E(DIHE)=2860.801 E(IMPR)=62.040 E(VDW )=1642.305 E(ELEC)=-26060.348 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=84.504 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20490.742 grad(E)=1.881 E(BOND)=652.823 E(ANGL)=262.759 | | E(DIHE)=2860.745 E(IMPR)=62.341 E(VDW )=1644.999 E(ELEC)=-26065.997 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=84.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-20491.233 grad(E)=1.264 E(BOND)=652.380 E(ANGL)=262.805 | | E(DIHE)=2860.757 E(IMPR)=61.403 E(VDW )=1644.196 E(ELEC)=-26064.369 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=84.474 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20494.309 grad(E)=0.892 E(BOND)=652.422 E(ANGL)=262.529 | | E(DIHE)=2860.858 E(IMPR)=60.751 E(VDW )=1645.516 E(ELEC)=-26068.056 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=84.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20495.173 grad(E)=1.251 E(BOND)=653.003 E(ANGL)=262.654 | | E(DIHE)=2860.959 E(IMPR)=61.016 E(VDW )=1646.730 E(ELEC)=-26071.292 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=84.509 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20497.917 grad(E)=1.767 E(BOND)=652.816 E(ANGL)=262.712 | | E(DIHE)=2860.682 E(IMPR)=62.097 E(VDW )=1649.303 E(ELEC)=-26077.397 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=84.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-20498.170 grad(E)=1.339 E(BOND)=652.711 E(ANGL)=262.598 | | E(DIHE)=2860.740 E(IMPR)=61.263 E(VDW )=1648.704 E(ELEC)=-26076.026 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=84.574 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20502.074 grad(E)=0.926 E(BOND)=651.673 E(ANGL)=262.385 | | E(DIHE)=2860.520 E(IMPR)=60.774 E(VDW )=1650.658 E(ELEC)=-26079.920 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=84.640 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-20502.466 grad(E)=1.192 E(BOND)=651.607 E(ANGL)=262.552 | | E(DIHE)=2860.433 E(IMPR)=61.140 E(VDW )=1651.547 E(ELEC)=-26081.600 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=84.673 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-20505.345 grad(E)=1.451 E(BOND)=650.428 E(ANGL)=261.547 | | E(DIHE)=2860.229 E(IMPR)=62.106 E(VDW )=1653.616 E(ELEC)=-26085.131 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=84.789 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20505.417 grad(E)=1.244 E(BOND)=650.485 E(ANGL)=261.615 | | E(DIHE)=2860.253 E(IMPR)=61.705 E(VDW )=1653.325 E(ELEC)=-26084.655 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=84.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20507.563 grad(E)=1.287 E(BOND)=650.322 E(ANGL)=260.851 | | E(DIHE)=2860.008 E(IMPR)=62.362 E(VDW )=1655.130 E(ELEC)=-26088.299 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=84.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20507.735 grad(E)=0.976 E(BOND)=650.225 E(ANGL)=260.925 | | E(DIHE)=2860.057 E(IMPR)=61.835 E(VDW )=1654.731 E(ELEC)=-26087.520 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=84.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20509.835 grad(E)=0.673 E(BOND)=650.322 E(ANGL)=260.867 | | E(DIHE)=2859.901 E(IMPR)=61.457 E(VDW )=1655.595 E(ELEC)=-26090.201 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=85.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-20510.430 grad(E)=0.926 E(BOND)=650.781 E(ANGL)=261.060 | | E(DIHE)=2859.773 E(IMPR)=61.709 E(VDW )=1656.395 E(ELEC)=-26092.580 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=85.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-20512.988 grad(E)=1.108 E(BOND)=651.355 E(ANGL)=261.947 | | E(DIHE)=2859.324 E(IMPR)=61.264 E(VDW )=1657.897 E(ELEC)=-26097.402 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=85.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20512.996 grad(E)=1.169 E(BOND)=651.424 E(ANGL)=262.022 | | E(DIHE)=2859.300 E(IMPR)=61.308 E(VDW )=1657.986 E(ELEC)=-26097.673 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=85.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20514.503 grad(E)=1.597 E(BOND)=652.267 E(ANGL)=262.828 | | E(DIHE)=2859.014 E(IMPR)=61.568 E(VDW )=1659.549 E(ELEC)=-26102.349 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=85.365 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20514.812 grad(E)=1.080 E(BOND)=651.912 E(ANGL)=262.517 | | E(DIHE)=2859.094 E(IMPR)=60.954 E(VDW )=1659.077 E(ELEC)=-26100.985 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=85.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20517.066 grad(E)=0.699 E(BOND)=651.989 E(ANGL)=262.134 | | E(DIHE)=2859.113 E(IMPR)=60.542 E(VDW )=1660.022 E(ELEC)=-26103.365 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=85.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20517.641 grad(E)=0.913 E(BOND)=652.453 E(ANGL)=262.082 | | E(DIHE)=2859.141 E(IMPR)=60.734 E(VDW )=1660.839 E(ELEC)=-26105.317 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=85.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20519.512 grad(E)=1.215 E(BOND)=652.799 E(ANGL)=261.244 | | E(DIHE)=2859.089 E(IMPR)=61.411 E(VDW )=1662.242 E(ELEC)=-26108.654 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=85.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-20519.524 grad(E)=1.125 E(BOND)=652.739 E(ANGL)=261.286 | | E(DIHE)=2859.092 E(IMPR)=61.274 E(VDW )=1662.137 E(ELEC)=-26108.412 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=85.247 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20521.565 grad(E)=0.818 E(BOND)=653.504 E(ANGL)=261.081 | | E(DIHE)=2858.883 E(IMPR)=61.222 E(VDW )=1663.553 E(ELEC)=-26112.138 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=85.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20521.579 grad(E)=0.886 E(BOND)=653.614 E(ANGL)=261.091 | | E(DIHE)=2858.866 E(IMPR)=61.311 E(VDW )=1663.686 E(ELEC)=-26112.476 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=85.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20523.559 grad(E)=0.623 E(BOND)=653.541 E(ANGL)=261.165 | | E(DIHE)=2858.671 E(IMPR)=61.117 E(VDW )=1664.772 E(ELEC)=-26115.063 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=85.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-20524.378 grad(E)=0.868 E(BOND)=654.034 E(ANGL)=261.608 | | E(DIHE)=2858.462 E(IMPR)=61.343 E(VDW )=1666.109 E(ELEC)=-26118.104 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=85.082 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-20525.925 grad(E)=1.545 E(BOND)=653.459 E(ANGL)=261.074 | | E(DIHE)=2858.764 E(IMPR)=61.888 E(VDW )=1668.711 E(ELEC)=-26121.906 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=85.075 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-20526.263 grad(E)=1.055 E(BOND)=653.446 E(ANGL)=261.112 | | E(DIHE)=2858.662 E(IMPR)=61.276 E(VDW )=1667.916 E(ELEC)=-26120.778 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=85.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20527.873 grad(E)=1.034 E(BOND)=652.777 E(ANGL)=260.573 | | E(DIHE)=2858.952 E(IMPR)=61.002 E(VDW )=1669.848 E(ELEC)=-26123.130 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=85.086 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20527.908 grad(E)=0.893 E(BOND)=652.816 E(ANGL)=260.607 | | E(DIHE)=2858.914 E(IMPR)=60.888 E(VDW )=1669.596 E(ELEC)=-26122.831 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=85.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20529.561 grad(E)=0.636 E(BOND)=652.100 E(ANGL)=260.436 | | E(DIHE)=2858.938 E(IMPR)=60.394 E(VDW )=1670.961 E(ELEC)=-26124.510 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=85.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-20529.870 grad(E)=0.875 E(BOND)=651.847 E(ANGL)=260.454 | | E(DIHE)=2858.972 E(IMPR)=60.450 E(VDW )=1671.882 E(ELEC)=-26125.612 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=85.110 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-20531.017 grad(E)=1.338 E(BOND)=651.844 E(ANGL)=260.696 | | E(DIHE)=2859.043 E(IMPR)=60.580 E(VDW )=1674.181 E(ELEC)=-26129.505 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=85.158 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-20531.224 grad(E)=0.930 E(BOND)=651.740 E(ANGL)=260.563 | | E(DIHE)=2859.020 E(IMPR)=60.204 E(VDW )=1673.525 E(ELEC)=-26128.413 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=85.144 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20532.571 grad(E)=0.764 E(BOND)=652.090 E(ANGL)=260.510 | | E(DIHE)=2859.044 E(IMPR)=60.105 E(VDW )=1675.244 E(ELEC)=-26131.725 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-20532.571 grad(E)=0.761 E(BOND)=652.086 E(ANGL)=260.509 | | E(DIHE)=2859.044 E(IMPR)=60.101 E(VDW )=1675.235 E(ELEC)=-26131.709 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20533.855 grad(E)=0.584 E(BOND)=652.128 E(ANGL)=259.890 | | E(DIHE)=2859.018 E(IMPR)=60.179 E(VDW )=1676.423 E(ELEC)=-26133.738 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=85.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-20534.131 grad(E)=0.843 E(BOND)=652.348 E(ANGL)=259.562 | | E(DIHE)=2859.006 E(IMPR)=60.540 E(VDW )=1677.300 E(ELEC)=-26135.206 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=85.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-20535.439 grad(E)=0.985 E(BOND)=652.687 E(ANGL)=258.856 | | E(DIHE)=2859.116 E(IMPR)=60.666 E(VDW )=1679.491 E(ELEC)=-26138.707 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=85.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20535.473 grad(E)=0.840 E(BOND)=652.601 E(ANGL)=258.929 | | E(DIHE)=2859.099 E(IMPR)=60.505 E(VDW )=1679.182 E(ELEC)=-26138.222 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=85.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20537.260 grad(E)=0.570 E(BOND)=652.878 E(ANGL)=258.791 | | E(DIHE)=2858.925 E(IMPR)=60.162 E(VDW )=1681.159 E(ELEC)=-26141.570 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=85.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-20537.484 grad(E)=0.744 E(BOND)=653.238 E(ANGL)=258.869 | | E(DIHE)=2858.848 E(IMPR)=60.237 E(VDW )=1682.172 E(ELEC)=-26143.243 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=85.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-20538.938 grad(E)=0.955 E(BOND)=654.144 E(ANGL)=259.112 | | E(DIHE)=2858.671 E(IMPR)=60.591 E(VDW )=1684.517 E(ELEC)=-26148.178 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=85.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-20538.947 grad(E)=0.885 E(BOND)=654.050 E(ANGL)=259.076 | | E(DIHE)=2858.682 E(IMPR)=60.505 E(VDW )=1684.345 E(ELEC)=-26147.822 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20539.814 grad(E)=1.132 E(BOND)=654.968 E(ANGL)=259.312 | | E(DIHE)=2858.743 E(IMPR)=60.786 E(VDW )=1686.555 E(ELEC)=-26152.362 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=85.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20539.986 grad(E)=0.765 E(BOND)=654.623 E(ANGL)=259.195 | | E(DIHE)=2858.723 E(IMPR)=60.425 E(VDW )=1685.907 E(ELEC)=-26151.049 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=85.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20541.117 grad(E)=0.530 E(BOND)=654.461 E(ANGL)=258.948 | | E(DIHE)=2858.790 E(IMPR)=60.167 E(VDW )=1687.072 E(ELEC)=-26152.836 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=85.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20541.392 grad(E)=0.732 E(BOND)=654.498 E(ANGL)=258.850 | | E(DIHE)=2858.850 E(IMPR)=60.287 E(VDW )=1688.010 E(ELEC)=-26154.248 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=85.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-20542.539 grad(E)=0.958 E(BOND)=653.931 E(ANGL)=258.598 | | E(DIHE)=2858.684 E(IMPR)=60.359 E(VDW )=1689.940 E(ELEC)=-26156.453 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=85.372 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20542.552 grad(E)=0.865 E(BOND)=653.960 E(ANGL)=258.604 | | E(DIHE)=2858.699 E(IMPR)=60.279 E(VDW )=1689.755 E(ELEC)=-26156.245 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=85.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20543.700 grad(E)=0.731 E(BOND)=653.704 E(ANGL)=258.599 | | E(DIHE)=2858.560 E(IMPR)=60.205 E(VDW )=1691.467 E(ELEC)=-26158.526 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=85.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-20543.700 grad(E)=0.723 E(BOND)=653.704 E(ANGL)=258.598 | | E(DIHE)=2858.561 E(IMPR)=60.198 E(VDW )=1691.450 E(ELEC)=-26158.503 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=85.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20544.934 grad(E)=0.500 E(BOND)=653.754 E(ANGL)=258.657 | | E(DIHE)=2858.593 E(IMPR)=60.066 E(VDW )=1692.597 E(ELEC)=-26160.742 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=85.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-20545.431 grad(E)=0.678 E(BOND)=654.149 E(ANGL)=258.951 | | E(DIHE)=2858.640 E(IMPR)=60.210 E(VDW )=1693.952 E(ELEC)=-26163.314 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=85.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-20546.638 grad(E)=1.001 E(BOND)=654.129 E(ANGL)=258.990 | | E(DIHE)=2858.732 E(IMPR)=60.724 E(VDW )=1696.201 E(ELEC)=-26167.389 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=85.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-20546.693 grad(E)=0.819 E(BOND)=654.059 E(ANGL)=258.935 | | E(DIHE)=2858.714 E(IMPR)=60.507 E(VDW )=1695.805 E(ELEC)=-26166.685 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=85.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-20547.461 grad(E)=0.973 E(BOND)=654.165 E(ANGL)=259.132 | | E(DIHE)=2858.758 E(IMPR)=60.655 E(VDW )=1697.769 E(ELEC)=-26169.872 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=84.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20547.600 grad(E)=0.663 E(BOND)=654.063 E(ANGL)=259.033 | | E(DIHE)=2858.744 E(IMPR)=60.386 E(VDW )=1697.210 E(ELEC)=-26168.977 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=84.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20548.507 grad(E)=0.497 E(BOND)=653.825 E(ANGL)=258.899 | | E(DIHE)=2858.718 E(IMPR)=60.243 E(VDW )=1698.193 E(ELEC)=-26170.217 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=84.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-20548.812 grad(E)=0.742 E(BOND)=653.744 E(ANGL)=258.874 | | E(DIHE)=2858.701 E(IMPR)=60.397 E(VDW )=1699.198 E(ELEC)=-26171.464 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=84.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-20549.669 grad(E)=1.034 E(BOND)=653.988 E(ANGL)=258.838 | | E(DIHE)=2858.665 E(IMPR)=60.438 E(VDW )=1701.297 E(ELEC)=-26174.583 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=84.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-20549.749 grad(E)=0.782 E(BOND)=653.881 E(ANGL)=258.815 | | E(DIHE)=2858.672 E(IMPR)=60.247 E(VDW )=1700.817 E(ELEC)=-26173.878 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=84.888 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-20550.780 grad(E)=0.606 E(BOND)=654.410 E(ANGL)=258.941 | | E(DIHE)=2858.753 E(IMPR)=59.888 E(VDW )=1702.437 E(ELEC)=-26176.980 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=84.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-20550.790 grad(E)=0.666 E(BOND)=654.491 E(ANGL)=258.970 | | E(DIHE)=2858.763 E(IMPR)=59.910 E(VDW )=1702.618 E(ELEC)=-26177.322 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=84.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20551.807 grad(E)=0.517 E(BOND)=654.826 E(ANGL)=259.006 | | E(DIHE)=2858.872 E(IMPR)=59.599 E(VDW )=1703.954 E(ELEC)=-26179.906 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=84.888 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20551.937 grad(E)=0.702 E(BOND)=655.104 E(ANGL)=259.091 | | E(DIHE)=2858.932 E(IMPR)=59.631 E(VDW )=1704.638 E(ELEC)=-26181.211 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=84.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20552.797 grad(E)=0.895 E(BOND)=655.397 E(ANGL)=258.781 | | E(DIHE)=2858.950 E(IMPR)=59.988 E(VDW )=1706.670 E(ELEC)=-26184.357 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=84.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-20552.854 grad(E)=0.703 E(BOND)=655.297 E(ANGL)=258.817 | | E(DIHE)=2858.945 E(IMPR)=59.765 E(VDW )=1706.260 E(ELEC)=-26183.730 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=84.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20553.972 grad(E)=0.515 E(BOND)=655.263 E(ANGL)=258.240 | | E(DIHE)=2859.058 E(IMPR)=59.792 E(VDW )=1707.791 E(ELEC)=-26185.776 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=84.851 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-20554.029 grad(E)=0.628 E(BOND)=655.330 E(ANGL)=258.129 | | E(DIHE)=2859.094 E(IMPR)=59.914 E(VDW )=1708.227 E(ELEC)=-26186.347 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=84.843 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-20554.919 grad(E)=0.786 E(BOND)=655.387 E(ANGL)=257.835 | | E(DIHE)=2859.083 E(IMPR)=59.979 E(VDW )=1709.656 E(ELEC)=-26188.542 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=84.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-20554.922 grad(E)=0.744 E(BOND)=655.372 E(ANGL)=257.844 | | E(DIHE)=2859.083 E(IMPR)=59.946 E(VDW )=1709.579 E(ELEC)=-26188.426 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=84.804 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20555.816 grad(E)=0.613 E(BOND)=655.663 E(ANGL)=257.927 | | E(DIHE)=2859.015 E(IMPR)=59.775 E(VDW )=1710.849 E(ELEC)=-26190.790 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=84.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-20555.816 grad(E)=0.613 E(BOND)=655.663 E(ANGL)=257.927 | | E(DIHE)=2859.015 E(IMPR)=59.775 E(VDW )=1710.850 E(ELEC)=-26190.791 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=84.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20556.731 grad(E)=0.452 E(BOND)=655.593 E(ANGL)=258.079 | | E(DIHE)=2859.058 E(IMPR)=59.614 E(VDW )=1711.657 E(ELEC)=-26192.352 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=84.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-20557.028 grad(E)=0.660 E(BOND)=655.718 E(ANGL)=258.356 | | E(DIHE)=2859.108 E(IMPR)=59.680 E(VDW )=1712.466 E(ELEC)=-26193.877 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=84.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-20557.714 grad(E)=1.192 E(BOND)=655.363 E(ANGL)=258.472 | | E(DIHE)=2859.122 E(IMPR)=59.921 E(VDW )=1714.041 E(ELEC)=-26196.043 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=84.564 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-20557.873 grad(E)=0.807 E(BOND)=655.407 E(ANGL)=258.393 | | E(DIHE)=2859.116 E(IMPR)=59.602 E(VDW )=1713.557 E(ELEC)=-26195.391 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=84.582 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20558.824 grad(E)=0.524 E(BOND)=655.125 E(ANGL)=258.266 | | E(DIHE)=2859.083 E(IMPR)=59.330 E(VDW )=1714.644 E(ELEC)=-26196.726 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=84.573 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-20558.840 grad(E)=0.587 E(BOND)=655.114 E(ANGL)=258.267 | | E(DIHE)=2859.079 E(IMPR)=59.356 E(VDW )=1714.803 E(ELEC)=-26196.916 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=84.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20559.612 grad(E)=0.422 E(BOND)=654.905 E(ANGL)=257.959 | | E(DIHE)=2859.054 E(IMPR)=59.355 E(VDW )=1715.443 E(ELEC)=-26197.854 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=84.614 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-20559.883 grad(E)=0.602 E(BOND)=654.853 E(ANGL)=257.739 | | E(DIHE)=2859.035 E(IMPR)=59.589 E(VDW )=1716.120 E(ELEC)=-26198.819 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=84.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-20560.512 grad(E)=0.996 E(BOND)=655.164 E(ANGL)=257.527 | | E(DIHE)=2859.024 E(IMPR)=60.075 E(VDW )=1717.495 E(ELEC)=-26201.453 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=84.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-20560.630 grad(E)=0.692 E(BOND)=655.019 E(ANGL)=257.548 | | E(DIHE)=2859.026 E(IMPR)=59.750 E(VDW )=1717.100 E(ELEC)=-26200.708 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=84.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-20561.435 grad(E)=0.528 E(BOND)=655.526 E(ANGL)=257.517 | | E(DIHE)=2859.028 E(IMPR)=59.719 E(VDW )=1718.088 E(ELEC)=-26202.981 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=84.824 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-20561.440 grad(E)=0.568 E(BOND)=655.583 E(ANGL)=257.524 | | E(DIHE)=2859.029 E(IMPR)=59.753 E(VDW )=1718.173 E(ELEC)=-26203.173 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=84.831 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20562.243 grad(E)=0.421 E(BOND)=655.792 E(ANGL)=257.318 | | E(DIHE)=2859.056 E(IMPR)=59.554 E(VDW )=1718.896 E(ELEC)=-26204.607 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=84.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-20562.443 grad(E)=0.607 E(BOND)=656.104 E(ANGL)=257.242 | | E(DIHE)=2859.082 E(IMPR)=59.574 E(VDW )=1719.488 E(ELEC)=-26205.758 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=84.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-20562.951 grad(E)=1.020 E(BOND)=656.190 E(ANGL)=256.972 | | E(DIHE)=2859.244 E(IMPR)=59.716 E(VDW )=1720.971 E(ELEC)=-26207.922 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=84.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-20563.115 grad(E)=0.654 E(BOND)=656.108 E(ANGL)=257.025 | | E(DIHE)=2859.189 E(IMPR)=59.439 E(VDW )=1720.476 E(ELEC)=-26207.211 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=84.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-20563.915 grad(E)=0.495 E(BOND)=656.035 E(ANGL)=256.915 | | E(DIHE)=2859.174 E(IMPR)=59.302 E(VDW )=1721.579 E(ELEC)=-26208.743 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=84.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-20563.945 grad(E)=0.590 E(BOND)=656.060 E(ANGL)=256.916 | | E(DIHE)=2859.172 E(IMPR)=59.348 E(VDW )=1721.842 E(ELEC)=-26209.104 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=84.971 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20564.583 grad(E)=0.696 E(BOND)=656.219 E(ANGL)=256.839 | | E(DIHE)=2859.114 E(IMPR)=59.574 E(VDW )=1723.016 E(ELEC)=-26211.133 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=84.942 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20564.585 grad(E)=0.653 E(BOND)=656.203 E(ANGL)=256.839 | | E(DIHE)=2859.117 E(IMPR)=59.531 E(VDW )=1722.943 E(ELEC)=-26211.009 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=84.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20565.321 grad(E)=0.483 E(BOND)=656.495 E(ANGL)=256.859 | | E(DIHE)=2859.140 E(IMPR)=59.538 E(VDW )=1724.070 E(ELEC)=-26213.203 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=84.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20565.337 grad(E)=0.555 E(BOND)=656.573 E(ANGL)=256.882 | | E(DIHE)=2859.145 E(IMPR)=59.599 E(VDW )=1724.268 E(ELEC)=-26213.585 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=84.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20566.021 grad(E)=0.479 E(BOND)=656.540 E(ANGL)=256.894 | | E(DIHE)=2859.095 E(IMPR)=59.635 E(VDW )=1725.227 E(ELEC)=-26215.153 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=84.856 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-20566.074 grad(E)=0.619 E(BOND)=656.572 E(ANGL)=256.926 | | E(DIHE)=2859.078 E(IMPR)=59.766 E(VDW )=1725.579 E(ELEC)=-26215.722 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=84.843 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20566.721 grad(E)=0.665 E(BOND)=656.160 E(ANGL)=256.739 | | E(DIHE)=2858.964 E(IMPR)=59.984 E(VDW )=1726.919 E(ELEC)=-26217.137 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=84.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-20566.731 grad(E)=0.589 E(BOND)=656.189 E(ANGL)=256.748 | | E(DIHE)=2858.976 E(IMPR)=59.912 E(VDW )=1726.773 E(ELEC)=-26216.985 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=84.810 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-20567.454 grad(E)=0.419 E(BOND)=655.815 E(ANGL)=256.560 | | E(DIHE)=2858.994 E(IMPR)=59.801 E(VDW )=1727.841 E(ELEC)=-26218.059 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=84.778 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-20567.502 grad(E)=0.518 E(BOND)=655.737 E(ANGL)=256.530 | | E(DIHE)=2859.001 E(IMPR)=59.872 E(VDW )=1728.197 E(ELEC)=-26218.413 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=84.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20568.287 grad(E)=0.393 E(BOND)=655.799 E(ANGL)=256.486 | | E(DIHE)=2859.059 E(IMPR)=59.579 E(VDW )=1729.275 E(ELEC)=-26220.049 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=84.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-20568.362 grad(E)=0.513 E(BOND)=655.913 E(ANGL)=256.523 | | E(DIHE)=2859.086 E(IMPR)=59.549 E(VDW )=1729.730 E(ELEC)=-26220.729 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=84.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-20568.771 grad(E)=1.007 E(BOND)=656.378 E(ANGL)=256.733 | | E(DIHE)=2859.017 E(IMPR)=59.896 E(VDW )=1731.031 E(ELEC)=-26223.373 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=84.765 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-20568.918 grad(E)=0.642 E(BOND)=656.166 E(ANGL)=256.624 | | E(DIHE)=2859.039 E(IMPR)=59.595 E(VDW )=1730.585 E(ELEC)=-26222.477 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=84.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-20569.526 grad(E)=0.445 E(BOND)=656.443 E(ANGL)=256.799 | | E(DIHE)=2859.002 E(IMPR)=59.506 E(VDW )=1731.353 E(ELEC)=-26224.180 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=84.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-20569.531 grad(E)=0.485 E(BOND)=656.486 E(ANGL)=256.826 | | E(DIHE)=2858.998 E(IMPR)=59.527 E(VDW )=1731.433 E(ELEC)=-26224.354 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=84.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20570.040 grad(E)=0.392 E(BOND)=656.277 E(ANGL)=256.715 | | E(DIHE)=2859.004 E(IMPR)=59.488 E(VDW )=1731.913 E(ELEC)=-26224.992 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=84.729 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-20570.162 grad(E)=0.584 E(BOND)=656.186 E(ANGL)=256.675 | | E(DIHE)=2859.010 E(IMPR)=59.600 E(VDW )=1732.296 E(ELEC)=-26225.491 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=84.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20570.618 grad(E)=0.686 E(BOND)=656.015 E(ANGL)=256.546 | | E(DIHE)=2858.932 E(IMPR)=59.759 E(VDW )=1733.153 E(ELEC)=-26226.537 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=84.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20570.656 grad(E)=0.522 E(BOND)=656.028 E(ANGL)=256.558 | | E(DIHE)=2858.948 E(IMPR)=59.632 E(VDW )=1732.965 E(ELEC)=-26226.311 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=84.649 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20571.219 grad(E)=0.372 E(BOND)=656.111 E(ANGL)=256.603 | | E(DIHE)=2858.888 E(IMPR)=59.637 E(VDW )=1733.433 E(ELEC)=-26227.299 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=84.600 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-20571.363 grad(E)=0.518 E(BOND)=656.271 E(ANGL)=256.699 | | E(DIHE)=2858.841 E(IMPR)=59.793 E(VDW )=1733.824 E(ELEC)=-26228.108 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=84.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-20571.817 grad(E)=0.746 E(BOND)=656.718 E(ANGL)=257.091 | | E(DIHE)=2858.882 E(IMPR)=59.860 E(VDW )=1734.563 E(ELEC)=-26230.163 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=84.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-20571.882 grad(E)=0.535 E(BOND)=656.568 E(ANGL)=256.967 | | E(DIHE)=2858.870 E(IMPR)=59.720 E(VDW )=1734.368 E(ELEC)=-26229.627 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=84.528 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20572.476 grad(E)=0.421 E(BOND)=656.652 E(ANGL)=257.154 | | E(DIHE)=2858.824 E(IMPR)=59.541 E(VDW )=1734.886 E(ELEC)=-26230.815 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=84.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-20572.489 grad(E)=0.484 E(BOND)=656.688 E(ANGL)=257.199 | | E(DIHE)=2858.816 E(IMPR)=59.560 E(VDW )=1734.976 E(ELEC)=-26231.016 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=84.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-20573.081 grad(E)=0.425 E(BOND)=656.401 E(ANGL)=257.112 | | E(DIHE)=2858.848 E(IMPR)=59.316 E(VDW )=1735.439 E(ELEC)=-26231.492 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=84.519 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-20573.108 grad(E)=0.518 E(BOND)=656.360 E(ANGL)=257.111 | | E(DIHE)=2858.857 E(IMPR)=59.319 E(VDW )=1735.562 E(ELEC)=-26231.614 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=84.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-20573.457 grad(E)=0.809 E(BOND)=656.003 E(ANGL)=256.930 | | E(DIHE)=2858.931 E(IMPR)=59.399 E(VDW )=1736.067 E(ELEC)=-26232.003 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=84.512 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-20573.539 grad(E)=0.541 E(BOND)=656.081 E(ANGL)=256.966 | | E(DIHE)=2858.908 E(IMPR)=59.243 E(VDW )=1735.912 E(ELEC)=-26231.886 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=84.513 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20574.086 grad(E)=0.374 E(BOND)=655.965 E(ANGL)=256.859 | | E(DIHE)=2858.916 E(IMPR)=59.194 E(VDW )=1736.203 E(ELEC)=-26232.394 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=84.505 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-20574.128 grad(E)=0.468 E(BOND)=655.964 E(ANGL)=256.846 | | E(DIHE)=2858.919 E(IMPR)=59.257 E(VDW )=1736.314 E(ELEC)=-26232.580 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=84.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20574.587 grad(E)=0.534 E(BOND)=656.126 E(ANGL)=256.851 | | E(DIHE)=2858.864 E(IMPR)=59.393 E(VDW )=1736.580 E(ELEC)=-26233.582 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=84.497 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20574.588 grad(E)=0.559 E(BOND)=656.139 E(ANGL)=256.854 | | E(DIHE)=2858.861 E(IMPR)=59.413 E(VDW )=1736.593 E(ELEC)=-26233.630 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=84.497 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20575.079 grad(E)=0.416 E(BOND)=656.331 E(ANGL)=256.809 | | E(DIHE)=2858.814 E(IMPR)=59.397 E(VDW )=1736.890 E(ELEC)=-26234.552 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=84.499 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-20575.081 grad(E)=0.444 E(BOND)=656.352 E(ANGL)=256.811 | | E(DIHE)=2858.811 E(IMPR)=59.415 E(VDW )=1736.911 E(ELEC)=-26234.617 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=84.499 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-20575.530 grad(E)=0.316 E(BOND)=656.344 E(ANGL)=256.631 | | E(DIHE)=2858.818 E(IMPR)=59.346 E(VDW )=1737.086 E(ELEC)=-26234.940 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=84.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-20575.666 grad(E)=0.440 E(BOND)=656.421 E(ANGL)=256.519 | | E(DIHE)=2858.825 E(IMPR)=59.406 E(VDW )=1737.254 E(ELEC)=-26235.237 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=84.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-20576.076 grad(E)=0.653 E(BOND)=656.421 E(ANGL)=256.392 | | E(DIHE)=2858.834 E(IMPR)=59.239 E(VDW )=1737.566 E(ELEC)=-26235.646 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=84.434 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-20576.114 grad(E)=0.496 E(BOND)=656.392 E(ANGL)=256.403 | | E(DIHE)=2858.831 E(IMPR)=59.198 E(VDW )=1737.494 E(ELEC)=-26235.555 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=84.445 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20576.498 grad(E)=0.545 E(BOND)=656.441 E(ANGL)=256.382 | | E(DIHE)=2858.858 E(IMPR)=59.016 E(VDW )=1737.696 E(ELEC)=-26236.046 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=84.406 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20576.506 grad(E)=0.472 E(BOND)=656.424 E(ANGL)=256.378 | | E(DIHE)=2858.854 E(IMPR)=59.002 E(VDW )=1737.670 E(ELEC)=-26235.985 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=84.411 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20576.960 grad(E)=0.345 E(BOND)=656.580 E(ANGL)=256.488 | | E(DIHE)=2858.856 E(IMPR)=58.849 E(VDW )=1737.796 E(ELEC)=-26236.695 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=84.383 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-20577.007 grad(E)=0.446 E(BOND)=656.687 E(ANGL)=256.562 | | E(DIHE)=2858.858 E(IMPR)=58.863 E(VDW )=1737.853 E(ELEC)=-26237.005 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=84.372 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-20577.353 grad(E)=0.619 E(BOND)=656.790 E(ANGL)=256.660 | | E(DIHE)=2858.890 E(IMPR)=59.031 E(VDW )=1737.923 E(ELEC)=-26237.762 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=84.375 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-20577.374 grad(E)=0.492 E(BOND)=656.753 E(ANGL)=256.630 | | E(DIHE)=2858.883 E(IMPR)=58.942 E(VDW )=1737.908 E(ELEC)=-26237.617 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=84.375 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20577.782 grad(E)=0.370 E(BOND)=656.711 E(ANGL)=256.629 | | E(DIHE)=2858.969 E(IMPR)=58.922 E(VDW )=1737.901 E(ELEC)=-26238.010 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=84.396 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-20577.787 grad(E)=0.411 E(BOND)=656.716 E(ANGL)=256.635 | | E(DIHE)=2858.980 E(IMPR)=58.945 E(VDW )=1737.901 E(ELEC)=-26238.058 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=84.399 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20578.170 grad(E)=0.357 E(BOND)=656.498 E(ANGL)=256.516 | | E(DIHE)=2858.991 E(IMPR)=58.946 E(VDW )=1737.831 E(ELEC)=-26238.113 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=84.411 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-20578.219 grad(E)=0.494 E(BOND)=656.422 E(ANGL)=256.479 | | E(DIHE)=2858.997 E(IMPR)=59.026 E(VDW )=1737.797 E(ELEC)=-26238.139 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=84.418 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20578.624 grad(E)=0.427 E(BOND)=656.240 E(ANGL)=256.362 | | E(DIHE)=2858.907 E(IMPR)=59.053 E(VDW )=1737.715 E(ELEC)=-26238.185 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=84.405 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20578.626 grad(E)=0.400 E(BOND)=656.246 E(ANGL)=256.365 | | E(DIHE)=2858.912 E(IMPR)=59.035 E(VDW )=1737.719 E(ELEC)=-26238.182 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=84.406 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20579.029 grad(E)=0.283 E(BOND)=656.223 E(ANGL)=256.368 | | E(DIHE)=2858.970 E(IMPR)=58.924 E(VDW )=1737.689 E(ELEC)=-26238.401 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=84.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-20579.180 grad(E)=0.394 E(BOND)=656.312 E(ANGL)=256.440 | | E(DIHE)=2859.036 E(IMPR)=58.887 E(VDW )=1737.662 E(ELEC)=-26238.636 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=84.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-20579.392 grad(E)=0.830 E(BOND)=656.189 E(ANGL)=256.430 | | E(DIHE)=2859.139 E(IMPR)=59.065 E(VDW )=1737.564 E(ELEC)=-26238.800 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=84.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0002 ----------------------- | Etotal =-20579.513 grad(E)=0.497 E(BOND)=656.196 E(ANGL)=256.409 | | E(DIHE)=2859.099 E(IMPR)=58.868 E(VDW )=1737.598 E(ELEC)=-26238.740 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=84.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20579.865 grad(E)=0.354 E(BOND)=656.043 E(ANGL)=256.302 | | E(DIHE)=2859.122 E(IMPR)=58.781 E(VDW )=1737.545 E(ELEC)=-26238.685 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=84.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20579.866 grad(E)=0.374 E(BOND)=656.039 E(ANGL)=256.299 | | E(DIHE)=2859.123 E(IMPR)=58.787 E(VDW )=1737.543 E(ELEC)=-26238.682 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=84.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20580.167 grad(E)=0.287 E(BOND)=655.922 E(ANGL)=256.177 | | E(DIHE)=2859.108 E(IMPR)=58.744 E(VDW )=1737.501 E(ELEC)=-26238.611 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=84.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-20580.280 grad(E)=0.439 E(BOND)=655.853 E(ANGL)=256.078 | | E(DIHE)=2859.093 E(IMPR)=58.808 E(VDW )=1737.459 E(ELEC)=-26238.532 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=84.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-20580.530 grad(E)=0.630 E(BOND)=655.939 E(ANGL)=256.128 | | E(DIHE)=2859.052 E(IMPR)=58.838 E(VDW )=1737.399 E(ELEC)=-26238.778 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=84.083 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20580.577 grad(E)=0.435 E(BOND)=655.894 E(ANGL)=256.100 | | E(DIHE)=2859.063 E(IMPR)=58.749 E(VDW )=1737.415 E(ELEC)=-26238.709 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.854 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.159 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.239 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.279 E(NOE)= 3.886 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.362 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.575 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.885 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.116 E(NOE)= 0.676 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.746 ========== 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)= 2.854 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.159 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.215 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.571 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.634 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.832 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.239 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.279 E(NOE)= 3.886 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.362 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.692 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.575 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.815 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.142 E(NOE)= 1.014 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.954 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.729 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.179 E(NOE)= 1.603 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 4.004 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.609 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.532 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.483 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.684 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.345 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.885 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.756 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.106 E(NOE)= 0.558 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.250 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.170 E(NOE)= 1.442 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.242 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.826 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.726 E(NOE)= 26.370 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.288 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.188 E(NOE)= 1.765 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.338482E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 105.633 Energy= 0.012 C= 1.000 Equil= 132.000 Delta= 6.367 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.778 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.777623 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 CA | 9 CB ) 1.585 1.530 0.055 0.763 250.000 ( 17 C | 18 N ) 1.273 1.329 -0.056 0.795 250.000 ( 39 C | 40 N ) 1.260 1.329 -0.069 1.186 250.000 ( 80 N | 80 CA ) 1.399 1.458 -0.059 0.878 250.000 ( 95 C | 96 N ) 1.276 1.329 -0.053 0.692 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.781 250.000 ( 99 CA | 99 C ) 1.471 1.525 -0.054 0.722 250.000 ( 111 N | 111 CA ) 1.407 1.458 -0.051 0.660 250.000 ( 111 CG | 111 CD ) 1.470 1.520 -0.050 0.632 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186630E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 HA ) 102.762 108.051 -5.288 0.426 50.000 ( 9 N | 9 CA | 9 HA ) 102.663 108.051 -5.388 0.442 50.000 ( 9 HA | 9 CA | 9 C ) 103.596 108.991 -5.396 0.443 50.000 ( 9 CB | 9 CA | 9 C ) 115.491 110.109 5.381 2.205 250.000 ( 8 C | 9 N | 9 CA ) 127.839 121.654 6.185 2.913 250.000 ( 25 HN | 25 N | 25 CA ) 112.583 119.237 -6.653 0.674 50.000 ( 30 HN | 30 N | 30 CA ) 113.589 119.237 -5.648 0.486 50.000 ( 30 CB | 30 CG | 30 HG1 ) 103.688 108.724 -5.036 0.386 50.000 ( 31 HN | 31 N | 31 CA ) 113.218 119.237 -6.019 0.552 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.630 109.283 -5.653 0.487 50.000 ( 30 C | 31 N | 31 HN ) 125.588 119.249 6.339 0.612 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.365 108.693 5.672 0.490 50.000 ( 40 N | 40 CA | 40 C ) 106.004 111.140 -5.136 2.008 250.000 ( 46 CA | 46 CB | 46 HB ) 100.842 108.278 -7.435 0.842 50.000 ( 50 CB | 50 CA | 50 C ) 104.083 110.109 -6.026 2.766 250.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.924 120.002 -5.077 0.393 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.930 120.002 -5.072 0.392 50.000 ( 73 HG | 73 CG | 73 CD1 ) 115.020 108.128 6.893 0.724 50.000 ( 74 N | 74 CA | 74 C ) 104.498 111.140 -6.642 3.359 250.000 ( 74 CA | 74 CB | 74 CG ) 120.201 114.059 6.142 2.873 250.000 ( 74 HZ1 | 74 NZ | 74 HZ2 ) 103.170 108.199 -5.029 0.385 50.000 ( 80 HN | 80 N | 80 CA ) 114.225 119.237 -5.012 0.383 50.000 ( 97 HN | 97 N | 97 CA ) 113.600 119.237 -5.637 0.484 50.000 ( 100 N | 100 CA | 100 HA ) 101.171 108.051 -6.880 0.721 50.000 ( 100 HA | 100 CA | 100 C ) 115.361 108.991 6.370 0.618 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.239 109.283 -5.044 0.388 50.000 ( 117 CB | 117 OG | 117 HG ) 104.416 109.497 -5.081 0.393 50.000 ( 121 HN | 121 N | 121 CA ) 111.683 119.237 -7.554 0.869 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.870 109.283 -8.413 1.078 50.000 ( 120 C | 121 N | 121 HN ) 124.853 119.249 5.604 0.478 50.000 ( 123 HN | 123 N | 123 CA ) 113.252 119.237 -5.985 0.546 50.000 ( 122 C | 123 N | 123 HN ) 125.039 119.249 5.790 0.511 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 32 RMS deviation= 1.102 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10151 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 32.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.109 180.000 5.891 1.057 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -172.147 180.000 -7.853 1.879 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.865 180.000 -5.135 0.803 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.029 180.000 -5.971 1.086 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.930 180.000 5.070 0.783 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.309 180.000 7.691 1.802 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.711 180.000 -5.289 0.852 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.301 180.000 -5.699 0.989 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.668 180.000 6.332 1.221 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.793 180.000 5.207 0.826 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 173.319 180.000 6.681 1.360 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.438 180.000 -6.562 1.311 100.000 0 ( 115 CA | 115 C | 116 N | 116 CA ) 174.557 180.000 5.443 0.902 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.179 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17853 (real) X-PLOR> evaluate ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5671 SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 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 5671 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11133 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20760.840 grad(E)=2.684 E(BOND)=655.894 E(ANGL)=132.404 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1737.415 E(ELEC)=-26238.709 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3737 ----------------------- | Etotal =7887.068 grad(E)=121.876 E(BOND)=10057.479 E(ANGL)=19216.056 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=2327.474 E(ELEC)=-26666.098 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-20760.926 grad(E)=2.687 E(BOND)=656.452 E(ANGL)=132.741 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1737.341 E(ELEC)=-26239.616 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20761.075 grad(E)=2.685 E(BOND)=656.563 E(ANGL)=132.629 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1737.239 E(ELEC)=-26239.663 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-20761.254 grad(E)=2.692 E(BOND)=657.035 E(ANGL)=132.374 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1736.972 E(ELEC)=-26239.792 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20761.792 grad(E)=2.686 E(BOND)=657.050 E(ANGL)=132.249 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1736.739 E(ELEC)=-26239.987 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-20762.165 grad(E)=2.686 E(BOND)=657.428 E(ANGL)=132.095 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1736.459 E(ELEC)=-26240.304 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-20761.912 grad(E)=2.749 E(BOND)=658.207 E(ANGL)=135.049 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1736.024 E(ELEC)=-26243.348 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-20762.354 grad(E)=2.689 E(BOND)=657.626 E(ANGL)=133.098 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1736.274 E(ELEC)=-26241.508 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20762.554 grad(E)=2.683 E(BOND)=655.704 E(ANGL)=132.532 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1735.968 E(ELEC)=-26238.915 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20762.555 grad(E)=2.683 E(BOND)=655.594 E(ANGL)=132.503 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1735.950 E(ELEC)=-26238.758 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20762.679 grad(E)=2.683 E(BOND)=655.453 E(ANGL)=132.422 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1735.805 E(ELEC)=-26238.514 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-20763.274 grad(E)=2.698 E(BOND)=654.456 E(ANGL)=131.802 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1734.589 E(ELEC)=-26236.276 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-20763.465 grad(E)=2.719 E(BOND)=658.167 E(ANGL)=134.430 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1733.431 E(ELEC)=-26241.649 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-20763.653 grad(E)=2.689 E(BOND)=656.566 E(ANGL)=133.179 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1733.885 E(ELEC)=-26239.440 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-20763.856 grad(E)=2.682 E(BOND)=656.214 E(ANGL)=132.606 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1733.424 E(ELEC)=-26238.256 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20763.867 grad(E)=2.682 E(BOND)=656.148 E(ANGL)=132.456 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1733.299 E(ELEC)=-26237.926 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20763.957 grad(E)=2.682 E(BOND)=656.220 E(ANGL)=132.415 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1733.082 E(ELEC)=-26237.830 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0029 ----------------------- | Etotal =-20764.176 grad(E)=2.700 E(BOND)=656.706 E(ANGL)=132.326 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1731.948 E(ELEC)=-26237.313 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-20764.601 grad(E)=2.687 E(BOND)=657.118 E(ANGL)=132.146 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1730.693 E(ELEC)=-26236.715 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20764.669 grad(E)=2.689 E(BOND)=657.439 E(ANGL)=132.118 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1729.973 E(ELEC)=-26236.355 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20765.014 grad(E)=2.684 E(BOND)=656.486 E(ANGL)=132.198 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1729.384 E(ELEC)=-26235.239 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-20765.136 grad(E)=2.684 E(BOND)=655.635 E(ANGL)=132.319 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1728.807 E(ELEC)=-26234.054 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0011 ----------------------- | Etotal =-20765.264 grad(E)=2.693 E(BOND)=657.014 E(ANGL)=133.882 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1728.369 E(ELEC)=-26236.685 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0003 ----------------------- | Etotal =-20765.288 grad(E)=2.686 E(BOND)=656.587 E(ANGL)=133.408 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1728.492 E(ELEC)=-26235.932 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-20765.421 grad(E)=2.686 E(BOND)=655.080 E(ANGL)=132.110 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1728.108 E(ELEC)=-26232.876 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20765.423 grad(E)=2.684 E(BOND)=655.239 E(ANGL)=132.245 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1728.150 E(ELEC)=-26233.213 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-20765.593 grad(E)=2.684 E(BOND)=655.398 E(ANGL)=132.148 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1727.991 E(ELEC)=-26233.285 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0025 ----------------------- | Etotal =-20765.986 grad(E)=2.691 E(BOND)=656.537 E(ANGL)=131.700 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1727.234 E(ELEC)=-26233.615 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0012 ----------------------- | Etotal =-20766.309 grad(E)=2.703 E(BOND)=659.604 E(ANGL)=134.662 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1727.014 E(ELEC)=-26239.746 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-20766.381 grad(E)=2.691 E(BOND)=658.604 E(ANGL)=133.714 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1727.063 E(ELEC)=-26237.919 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0008 ----------------------- | Etotal =-20766.108 grad(E)=2.725 E(BOND)=652.945 E(ANGL)=130.344 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1726.658 E(ELEC)=-26228.212 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20766.528 grad(E)=2.683 E(BOND)=656.412 E(ANGL)=132.317 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1726.903 E(ELEC)=-26234.317 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-20766.585 grad(E)=2.682 E(BOND)=656.070 E(ANGL)=132.289 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1726.801 E(ELEC)=-26233.902 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0028 ----------------------- | Etotal =-20766.857 grad(E)=2.687 E(BOND)=653.174 E(ANGL)=132.067 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1725.905 E(ELEC)=-26230.160 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0010 ----------------------- | Etotal =-20767.070 grad(E)=2.704 E(BOND)=655.302 E(ANGL)=134.378 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1725.141 E(ELEC)=-26234.048 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-20767.089 grad(E)=2.694 E(BOND)=654.811 E(ANGL)=133.818 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1725.308 E(ELEC)=-26233.183 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-20767.465 grad(E)=2.687 E(BOND)=654.531 E(ANGL)=133.223 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1724.756 E(ELEC)=-26232.132 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-20767.706 grad(E)=2.689 E(BOND)=654.294 E(ANGL)=132.321 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1723.883 E(ELEC)=-26230.359 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0010 ----------------------- | Etotal =-20768.030 grad(E)=2.685 E(BOND)=655.944 E(ANGL)=132.175 | | E(DIHE)=2859.063 E(IMPR)=2.183 E(VDW )=1723.826 E(ELEC)=-26232.131 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | 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 | ------------------------------------------------------------------------------- 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 5671 X-PLOR> vector do (refx=x) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 772420 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 =-23055.280 grad(E)=2.502 E(BOND)=655.944 E(ANGL)=132.175 | | E(DIHE)=571.813 E(IMPR)=2.183 E(VDW )=1723.826 E(ELEC)=-26232.131 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23064.544 grad(E)=2.166 E(BOND)=652.388 E(ANGL)=132.579 | | E(DIHE)=572.101 E(IMPR)=2.277 E(VDW )=1722.686 E(ELEC)=-26236.024 | | E(HARM)=0.009 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=83.679 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23089.565 grad(E)=2.541 E(BOND)=648.793 E(ANGL)=141.830 | | E(DIHE)=573.938 E(IMPR)=3.048 E(VDW )=1716.601 E(ELEC)=-26258.505 | | E(HARM)=0.410 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=81.323 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23122.518 grad(E)=2.047 E(BOND)=641.500 E(ANGL)=159.014 | | E(DIHE)=574.800 E(IMPR)=5.309 E(VDW )=1710.786 E(ELEC)=-26293.061 | | E(HARM)=1.823 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=72.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23122.558 grad(E)=1.970 E(BOND)=640.962 E(ANGL)=158.202 | | E(DIHE)=574.767 E(IMPR)=5.212 E(VDW )=1710.950 E(ELEC)=-26291.892 | | E(HARM)=1.755 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=73.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23149.311 grad(E)=1.591 E(BOND)=637.388 E(ANGL)=163.533 | | E(DIHE)=575.949 E(IMPR)=7.716 E(VDW )=1702.888 E(ELEC)=-26312.739 | | E(HARM)=3.218 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=68.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23154.213 grad(E)=2.218 E(BOND)=641.518 E(ANGL)=170.155 | | E(DIHE)=576.805 E(IMPR)=9.784 E(VDW )=1698.269 E(ELEC)=-26326.342 | | E(HARM)=4.581 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=66.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23168.141 grad(E)=2.723 E(BOND)=650.654 E(ANGL)=178.637 | | E(DIHE)=578.644 E(IMPR)=15.978 E(VDW )=1683.946 E(ELEC)=-26354.024 | | E(HARM)=8.953 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=63.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23174.575 grad(E)=1.601 E(BOND)=639.295 E(ANGL)=173.804 | | E(DIHE)=577.946 E(IMPR)=13.521 E(VDW )=1688.708 E(ELEC)=-26344.112 | | E(HARM)=7.123 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=64.509 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23189.068 grad(E)=1.220 E(BOND)=638.623 E(ANGL)=172.491 | | E(DIHE)=578.202 E(IMPR)=15.545 E(VDW )=1684.179 E(ELEC)=-26354.244 | | E(HARM)=8.515 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=64.383 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23191.149 grad(E)=1.615 E(BOND)=641.557 E(ANGL)=172.980 | | E(DIHE)=578.361 E(IMPR)=16.753 E(VDW )=1681.914 E(ELEC)=-26359.762 | | E(HARM)=9.408 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=64.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-23200.573 grad(E)=2.018 E(BOND)=642.599 E(ANGL)=174.111 | | E(DIHE)=578.921 E(IMPR)=20.289 E(VDW )=1679.418 E(ELEC)=-26376.302 | | E(HARM)=12.253 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=64.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23202.698 grad(E)=1.327 E(BOND)=639.038 E(ANGL)=172.674 | | E(DIHE)=578.740 E(IMPR)=19.164 E(VDW )=1680.045 E(ELEC)=-26371.324 | | E(HARM)=11.301 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=64.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23213.107 grad(E)=1.046 E(BOND)=636.750 E(ANGL)=172.529 | | E(DIHE)=578.789 E(IMPR)=20.583 E(VDW )=1680.557 E(ELEC)=-26381.615 | | E(HARM)=12.738 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=63.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23214.878 grad(E)=1.424 E(BOND)=638.044 E(ANGL)=173.561 | | E(DIHE)=578.835 E(IMPR)=21.516 E(VDW )=1681.016 E(ELEC)=-26387.933 | | E(HARM)=13.750 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=63.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23224.029 grad(E)=1.499 E(BOND)=637.563 E(ANGL)=173.884 | | E(DIHE)=578.904 E(IMPR)=23.673 E(VDW )=1683.825 E(ELEC)=-26403.994 | | E(HARM)=16.632 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=62.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23224.651 grad(E)=1.171 E(BOND)=636.026 E(ANGL)=173.302 | | E(DIHE)=578.883 E(IMPR)=23.214 E(VDW )=1683.188 E(ELEC)=-26400.768 | | E(HARM)=15.992 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=62.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23233.585 grad(E)=0.917 E(BOND)=633.133 E(ANGL)=171.849 | | E(DIHE)=579.048 E(IMPR)=24.320 E(VDW )=1684.782 E(ELEC)=-26408.698 | | E(HARM)=17.770 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=61.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23234.811 grad(E)=1.245 E(BOND)=633.782 E(ANGL)=171.880 | | E(DIHE)=579.145 E(IMPR)=24.948 E(VDW )=1685.754 E(ELEC)=-26412.913 | | E(HARM)=18.824 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=61.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23241.528 grad(E)=1.584 E(BOND)=636.950 E(ANGL)=176.478 | | E(DIHE)=579.618 E(IMPR)=27.170 E(VDW )=1685.076 E(ELEC)=-26432.171 | | E(HARM)=22.506 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=59.341 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23242.392 grad(E)=1.143 E(BOND)=634.427 E(ANGL)=174.793 | | E(DIHE)=579.492 E(IMPR)=26.583 E(VDW )=1685.186 E(ELEC)=-26427.302 | | E(HARM)=21.508 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=59.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23250.534 grad(E)=0.890 E(BOND)=632.387 E(ANGL)=177.317 | | E(DIHE)=579.833 E(IMPR)=27.741 E(VDW )=1682.703 E(ELEC)=-26436.997 | | E(HARM)=23.963 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=59.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23251.352 grad(E)=1.163 E(BOND)=632.963 E(ANGL)=179.132 | | E(DIHE)=579.991 E(IMPR)=28.282 E(VDW )=1681.699 E(ELEC)=-26441.256 | | E(HARM)=25.143 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=59.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23257.903 grad(E)=1.371 E(BOND)=633.111 E(ANGL)=181.759 | | E(DIHE)=580.564 E(IMPR)=29.257 E(VDW )=1676.189 E(ELEC)=-26451.502 | | E(HARM)=28.834 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=61.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-23258.374 grad(E)=1.087 E(BOND)=631.910 E(ANGL)=180.825 | | E(DIHE)=580.439 E(IMPR)=29.039 E(VDW )=1677.266 E(ELEC)=-26449.377 | | E(HARM)=28.010 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=61.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23264.698 grad(E)=0.982 E(BOND)=631.936 E(ANGL)=182.924 | | E(DIHE)=580.981 E(IMPR)=29.875 E(VDW )=1673.468 E(ELEC)=-26458.638 | | E(HARM)=30.768 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=61.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23264.700 grad(E)=0.967 E(BOND)=631.872 E(ANGL)=182.870 | | E(DIHE)=580.972 E(IMPR)=29.861 E(VDW )=1673.525 E(ELEC)=-26458.493 | | E(HARM)=30.721 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=61.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23269.983 grad(E)=0.841 E(BOND)=629.632 E(ANGL)=185.322 | | E(DIHE)=581.386 E(IMPR)=30.739 E(VDW )=1672.445 E(ELEC)=-26466.238 | | E(HARM)=33.125 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=61.501 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23269.994 grad(E)=0.880 E(BOND)=629.688 E(ANGL)=185.488 | | E(DIHE)=581.406 E(IMPR)=30.783 E(VDW )=1672.400 E(ELEC)=-26466.607 | | E(HARM)=33.246 E(CDIH)=2.117 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23273.963 grad(E)=0.915 E(BOND)=629.901 E(ANGL)=187.647 | | E(DIHE)=581.804 E(IMPR)=31.314 E(VDW )=1672.286 E(ELEC)=-26474.915 | | E(HARM)=35.240 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=60.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23273.974 grad(E)=0.871 E(BOND)=629.756 E(ANGL)=187.497 | | E(DIHE)=581.784 E(IMPR)=31.286 E(VDW )=1672.286 E(ELEC)=-26474.504 | | E(HARM)=35.136 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=60.669 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23277.829 grad(E)=0.761 E(BOND)=630.131 E(ANGL)=187.671 | | E(DIHE)=582.095 E(IMPR)=31.557 E(VDW )=1672.850 E(ELEC)=-26480.929 | | E(HARM)=36.849 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=59.570 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-23277.829 grad(E)=0.761 E(BOND)=630.132 E(ANGL)=187.672 | | E(DIHE)=582.095 E(IMPR)=31.557 E(VDW )=1672.850 E(ELEC)=-26480.933 | | E(HARM)=36.850 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=59.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23281.084 grad(E)=0.746 E(BOND)=630.167 E(ANGL)=187.637 | | E(DIHE)=582.331 E(IMPR)=31.846 E(VDW )=1673.210 E(ELEC)=-26485.647 | | E(HARM)=38.155 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=58.918 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23281.099 grad(E)=0.797 E(BOND)=630.320 E(ANGL)=187.680 | | E(DIHE)=582.349 E(IMPR)=31.869 E(VDW )=1673.242 E(ELEC)=-26485.996 | | E(HARM)=38.256 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=58.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23284.576 grad(E)=0.690 E(BOND)=629.977 E(ANGL)=189.080 | | E(DIHE)=582.586 E(IMPR)=32.400 E(VDW )=1672.685 E(ELEC)=-26492.203 | | E(HARM)=39.771 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=58.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23284.588 grad(E)=0.730 E(BOND)=630.076 E(ANGL)=189.213 | | E(DIHE)=582.601 E(IMPR)=32.435 E(VDW )=1672.656 E(ELEC)=-26492.593 | | E(HARM)=39.872 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=58.632 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23287.453 grad(E)=0.772 E(BOND)=629.158 E(ANGL)=189.133 | | E(DIHE)=582.887 E(IMPR)=32.881 E(VDW )=1671.520 E(ELEC)=-26495.565 | | E(HARM)=41.135 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=58.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23287.454 grad(E)=0.778 E(BOND)=629.165 E(ANGL)=189.138 | | E(DIHE)=582.889 E(IMPR)=32.885 E(VDW )=1671.511 E(ELEC)=-26495.590 | | E(HARM)=41.147 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=58.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23290.154 grad(E)=0.681 E(BOND)=628.464 E(ANGL)=188.669 | | E(DIHE)=583.210 E(IMPR)=33.216 E(VDW )=1669.984 E(ELEC)=-26498.199 | | E(HARM)=42.311 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=59.792 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23332.464 grad(E)=0.754 E(BOND)=628.464 E(ANGL)=188.669 | | E(DIHE)=583.210 E(IMPR)=33.216 E(VDW )=1669.984 E(ELEC)=-26498.199 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=59.792 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-23329.671 grad(E)=1.984 E(BOND)=632.292 E(ANGL)=194.265 | | E(DIHE)=583.544 E(IMPR)=34.241 E(VDW )=1669.305 E(ELEC)=-26505.785 | | E(HARM)=0.080 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=59.268 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23334.405 grad(E)=0.641 E(BOND)=627.745 E(ANGL)=190.451 | | E(DIHE)=583.334 E(IMPR)=33.604 E(VDW )=1669.701 E(ELEC)=-26501.130 | | E(HARM)=0.012 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=59.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23336.499 grad(E)=0.453 E(BOND)=627.195 E(ANGL)=192.176 | | E(DIHE)=583.500 E(IMPR)=34.288 E(VDW )=1669.690 E(ELEC)=-26504.775 | | E(HARM)=0.045 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=59.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23337.189 grad(E)=0.636 E(BOND)=627.299 E(ANGL)=194.237 | | E(DIHE)=583.667 E(IMPR)=34.973 E(VDW )=1669.715 E(ELEC)=-26508.359 | | E(HARM)=0.106 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=58.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-23339.913 grad(E)=0.736 E(BOND)=627.432 E(ANGL)=198.556 | | E(DIHE)=584.146 E(IMPR)=36.860 E(VDW )=1668.999 E(ELEC)=-26516.126 | | E(HARM)=0.329 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=57.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-23339.913 grad(E)=0.733 E(BOND)=627.425 E(ANGL)=198.533 | | E(DIHE)=584.144 E(IMPR)=36.851 E(VDW )=1669.001 E(ELEC)=-26516.090 | | E(HARM)=0.328 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=57.602 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-23342.880 grad(E)=0.626 E(BOND)=626.712 E(ANGL)=203.539 | | E(DIHE)=584.698 E(IMPR)=38.993 E(VDW )=1666.702 E(ELEC)=-26524.020 | | E(HARM)=0.736 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=57.443 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-23342.905 grad(E)=0.683 E(BOND)=626.802 E(ANGL)=204.095 | | E(DIHE)=584.754 E(IMPR)=39.211 E(VDW )=1666.484 E(ELEC)=-26524.809 | | E(HARM)=0.788 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=57.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23345.995 grad(E)=0.585 E(BOND)=626.701 E(ANGL)=207.721 | | E(DIHE)=585.147 E(IMPR)=41.205 E(VDW )=1664.085 E(ELEC)=-26531.761 | | E(HARM)=1.368 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=57.546 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-23346.110 grad(E)=0.699 E(BOND)=627.030 E(ANGL)=208.683 | | E(DIHE)=585.241 E(IMPR)=41.679 E(VDW )=1663.555 E(ELEC)=-26533.377 | | E(HARM)=1.533 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=57.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-23348.627 grad(E)=0.830 E(BOND)=628.035 E(ANGL)=212.099 | | E(DIHE)=585.767 E(IMPR)=44.043 E(VDW )=1661.252 E(ELEC)=-26542.432 | | E(HARM)=2.581 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=57.606 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23348.751 grad(E)=0.670 E(BOND)=627.528 E(ANGL)=211.387 | | E(DIHE)=585.672 E(IMPR)=43.615 E(VDW )=1661.639 E(ELEC)=-26540.823 | | E(HARM)=2.369 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=57.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23351.635 grad(E)=0.576 E(BOND)=627.563 E(ANGL)=213.834 | | E(DIHE)=585.947 E(IMPR)=45.026 E(VDW )=1661.033 E(ELEC)=-26547.755 | | E(HARM)=3.328 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=57.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23351.759 grad(E)=0.696 E(BOND)=627.889 E(ANGL)=214.603 | | E(DIHE)=586.018 E(IMPR)=45.392 E(VDW )=1660.903 E(ELEC)=-26549.516 | | E(HARM)=3.607 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=57.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23354.307 grad(E)=0.786 E(BOND)=627.697 E(ANGL)=216.926 | | E(DIHE)=586.306 E(IMPR)=46.847 E(VDW )=1661.894 E(ELEC)=-26558.251 | | E(HARM)=5.132 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=56.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23354.373 grad(E)=0.672 E(BOND)=627.461 E(ANGL)=216.528 | | E(DIHE)=586.266 E(IMPR)=46.644 E(VDW )=1661.746 E(ELEC)=-26557.056 | | E(HARM)=4.903 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=56.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23357.319 grad(E)=0.558 E(BOND)=627.080 E(ANGL)=217.334 | | E(DIHE)=586.515 E(IMPR)=47.456 E(VDW )=1663.197 E(ELEC)=-26563.416 | | E(HARM)=6.302 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=56.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-23357.462 grad(E)=0.680 E(BOND)=627.350 E(ANGL)=217.698 | | E(DIHE)=586.584 E(IMPR)=47.684 E(VDW )=1663.620 E(ELEC)=-26565.154 | | E(HARM)=6.727 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=55.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23359.747 grad(E)=0.853 E(BOND)=627.545 E(ANGL)=217.315 | | E(DIHE)=586.846 E(IMPR)=48.244 E(VDW )=1665.432 E(ELEC)=-26571.636 | | E(HARM)=8.800 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=55.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23359.914 grad(E)=0.663 E(BOND)=627.102 E(ANGL)=217.283 | | E(DIHE)=586.790 E(IMPR)=48.122 E(VDW )=1665.040 E(ELEC)=-26570.294 | | E(HARM)=8.339 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=55.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23363.160 grad(E)=0.529 E(BOND)=626.922 E(ANGL)=217.176 | | E(DIHE)=587.089 E(IMPR)=48.246 E(VDW )=1665.048 E(ELEC)=-26575.218 | | E(HARM)=10.012 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=55.495 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-23363.756 grad(E)=0.759 E(BOND)=627.609 E(ANGL)=217.451 | | E(DIHE)=587.290 E(IMPR)=48.350 E(VDW )=1665.120 E(ELEC)=-26578.437 | | E(HARM)=11.229 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=55.612 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23366.007 grad(E)=0.940 E(BOND)=628.778 E(ANGL)=218.283 | | E(DIHE)=587.775 E(IMPR)=48.505 E(VDW )=1664.007 E(ELEC)=-26586.427 | | E(HARM)=14.599 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=56.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-23366.464 grad(E)=0.635 E(BOND)=627.720 E(ANGL)=217.832 | | E(DIHE)=587.630 E(IMPR)=48.447 E(VDW )=1664.295 E(ELEC)=-26584.085 | | E(HARM)=13.548 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=56.265 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23368.615 grad(E)=0.498 E(BOND)=627.381 E(ANGL)=218.461 | | E(DIHE)=588.062 E(IMPR)=48.548 E(VDW )=1662.891 E(ELEC)=-26587.655 | | E(HARM)=15.228 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=56.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-23368.653 grad(E)=0.560 E(BOND)=627.500 E(ANGL)=218.613 | | E(DIHE)=588.128 E(IMPR)=48.566 E(VDW )=1662.689 E(ELEC)=-26588.195 | | E(HARM)=15.495 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=56.805 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23370.254 grad(E)=0.514 E(BOND)=626.401 E(ANGL)=220.325 | | E(DIHE)=588.448 E(IMPR)=48.797 E(VDW )=1660.846 E(ELEC)=-26591.112 | | E(HARM)=17.023 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=57.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23370.262 grad(E)=0.480 E(BOND)=626.405 E(ANGL)=220.190 | | E(DIHE)=588.427 E(IMPR)=48.781 E(VDW )=1660.962 E(ELEC)=-26590.923 | | E(HARM)=16.920 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=57.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23371.325 grad(E)=0.467 E(BOND)=625.753 E(ANGL)=221.616 | | E(DIHE)=588.619 E(IMPR)=49.047 E(VDW )=1659.706 E(ELEC)=-26593.175 | | E(HARM)=17.887 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=57.063 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23371.334 grad(E)=0.426 E(BOND)=625.752 E(ANGL)=221.478 | | E(DIHE)=588.603 E(IMPR)=49.024 E(VDW )=1659.809 E(ELEC)=-26592.986 | | E(HARM)=17.803 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-23372.352 grad(E)=0.344 E(BOND)=625.719 E(ANGL)=222.747 | | E(DIHE)=588.815 E(IMPR)=49.239 E(VDW )=1658.884 E(ELEC)=-26594.922 | | E(HARM)=18.416 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=56.737 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23372.395 grad(E)=0.416 E(BOND)=625.835 E(ANGL)=223.113 | | E(DIHE)=588.869 E(IMPR)=49.295 E(VDW )=1658.657 E(ELEC)=-26595.410 | | E(HARM)=18.576 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23373.473 grad(E)=0.429 E(BOND)=625.517 E(ANGL)=224.020 | | E(DIHE)=588.973 E(IMPR)=49.601 E(VDW )=1657.730 E(ELEC)=-26596.979 | | E(HARM)=19.185 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=56.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23373.478 grad(E)=0.458 E(BOND)=625.537 E(ANGL)=224.100 | | E(DIHE)=588.981 E(IMPR)=49.624 E(VDW )=1657.666 E(ELEC)=-26597.092 | | E(HARM)=19.231 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=56.373 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23374.640 grad(E)=0.402 E(BOND)=625.420 E(ANGL)=224.359 | | E(DIHE)=589.142 E(IMPR)=49.958 E(VDW )=1656.788 E(ELEC)=-26598.309 | | E(HARM)=19.777 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=56.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23374.646 grad(E)=0.432 E(BOND)=625.459 E(ANGL)=224.399 | | E(DIHE)=589.155 E(IMPR)=49.986 E(VDW )=1656.721 E(ELEC)=-26598.405 | | E(HARM)=19.822 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=56.265 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23375.664 grad(E)=0.408 E(BOND)=626.126 E(ANGL)=223.382 | | E(DIHE)=589.376 E(IMPR)=50.385 E(VDW )=1655.682 E(ELEC)=-26599.527 | | E(HARM)=20.305 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=56.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23375.664 grad(E)=0.398 E(BOND)=626.096 E(ANGL)=223.401 | | E(DIHE)=589.370 E(IMPR)=50.375 E(VDW )=1655.706 E(ELEC)=-26599.500 | | E(HARM)=20.293 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=56.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23376.489 grad(E)=0.392 E(BOND)=626.660 E(ANGL)=222.126 | | E(DIHE)=589.394 E(IMPR)=50.620 E(VDW )=1655.035 E(ELEC)=-26599.897 | | E(HARM)=20.609 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=56.838 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51218 16.23447 -24.83691 velocity [A/ps] : 0.00528 0.01585 -0.00654 ang. mom. [amu A/ps] : -67283.26174 34077.40781 62407.98161 kin. ener. [Kcal/mol] : 0.10903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51218 16.23447 -24.83691 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21712.396 E(kin)=1684.702 temperature=99.663 | | Etotal =-23397.098 grad(E)=0.430 E(BOND)=626.660 E(ANGL)=222.126 | | E(DIHE)=589.394 E(IMPR)=50.620 E(VDW )=1655.035 E(ELEC)=-26599.897 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=56.838 | | 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 772398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19722.833 E(kin)=1391.092 temperature=82.293 | | Etotal =-21113.924 grad(E)=16.201 E(BOND)=1201.848 E(ANGL)=654.249 | | E(DIHE)=604.492 E(IMPR)=74.200 E(VDW )=1664.646 E(ELEC)=-25799.804 | | E(HARM)=422.801 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=60.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20556.542 E(kin)=1364.145 temperature=80.699 | | Etotal =-21920.687 grad(E)=12.674 E(BOND)=944.449 E(ANGL)=509.231 | | E(DIHE)=595.740 E(IMPR)=64.001 E(VDW )=1702.932 E(ELEC)=-26153.692 | | E(HARM)=351.892 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=60.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=635.734 E(kin)=169.205 temperature=10.010 | | Etotal =555.353 grad(E)=2.447 E(BOND)=101.288 E(ANGL)=99.026 | | E(DIHE)=4.386 E(IMPR)=6.222 E(VDW )=41.534 E(ELEC)=286.643 | | E(HARM)=145.993 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=0.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20015.797 E(kin)=1726.367 temperature=102.127 | | Etotal =-21742.164 grad(E)=14.963 E(BOND)=951.956 E(ANGL)=621.443 | | E(DIHE)=624.251 E(IMPR)=72.507 E(VDW )=1732.086 E(ELEC)=-26182.600 | | E(HARM)=373.909 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=60.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19800.253 E(kin)=1751.339 temperature=103.605 | | Etotal =-21551.592 grad(E)=14.429 E(BOND)=1022.977 E(ANGL)=595.192 | | E(DIHE)=616.221 E(IMPR)=79.099 E(VDW )=1700.378 E(ELEC)=-26045.384 | | E(HARM)=415.785 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=59.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.293 E(kin)=141.546 temperature=8.373 | | Etotal =202.287 grad(E)=1.758 E(BOND)=96.113 E(ANGL)=70.636 | | E(DIHE)=4.835 E(IMPR)=4.487 E(VDW )=22.569 E(ELEC)=121.291 | | E(HARM)=28.093 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20178.398 E(kin)=1557.742 temperature=92.152 | | Etotal =-21736.140 grad(E)=13.551 E(BOND)=983.713 E(ANGL)=552.211 | | E(DIHE)=605.981 E(IMPR)=71.550 E(VDW )=1701.655 E(ELEC)=-26099.538 | | E(HARM)=383.839 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=59.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=595.054 E(kin)=248.621 temperature=14.708 | | Etotal =456.866 grad(E)=2.304 E(BOND)=106.255 E(ANGL)=96.151 | | E(DIHE)=11.233 E(IMPR)=9.296 E(VDW )=33.450 E(ELEC)=226.651 | | E(HARM)=109.873 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=1.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-19933.361 E(kin)=1732.121 temperature=102.468 | | Etotal =-21665.482 grad(E)=13.804 E(BOND)=1010.155 E(ANGL)=550.804 | | E(DIHE)=622.096 E(IMPR)=68.603 E(VDW )=1692.557 E(ELEC)=-26064.125 | | E(HARM)=387.280 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=62.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19963.347 E(kin)=1676.900 temperature=99.201 | | Etotal =-21640.247 grad(E)=14.086 E(BOND)=1004.833 E(ANGL)=581.239 | | E(DIHE)=622.768 E(IMPR)=69.575 E(VDW )=1726.347 E(ELEC)=-26102.670 | | E(HARM)=391.501 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=61.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.474 E(kin)=100.117 temperature=5.923 | | Etotal =100.424 grad(E)=1.250 E(BOND)=77.346 E(ANGL)=42.604 | | E(DIHE)=2.038 E(IMPR)=1.595 E(VDW )=14.411 E(ELEC)=35.149 | | E(HARM)=11.337 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20106.714 E(kin)=1597.461 temperature=94.502 | | Etotal =-21704.175 grad(E)=13.730 E(BOND)=990.753 E(ANGL)=561.887 | | E(DIHE)=611.576 E(IMPR)=70.892 E(VDW )=1709.886 E(ELEC)=-26100.582 | | E(HARM)=386.393 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=60.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=496.929 E(kin)=218.414 temperature=12.921 | | Etotal =380.205 grad(E)=2.031 E(BOND)=98.082 E(ANGL)=83.401 | | E(DIHE)=12.171 E(IMPR)=7.702 E(VDW )=30.832 E(ELEC)=186.175 | | E(HARM)=90.022 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.191 | | 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 773041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19994.189 E(kin)=1667.553 temperature=98.648 | | Etotal =-21661.742 grad(E)=13.926 E(BOND)=970.473 E(ANGL)=576.189 | | E(DIHE)=611.156 E(IMPR)=69.745 E(VDW )=1725.242 E(ELEC)=-26082.792 | | E(HARM)=394.833 E(CDIH)=4.502 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19973.245 E(kin)=1700.334 temperature=100.587 | | Etotal =-21673.579 grad(E)=14.032 E(BOND)=989.622 E(ANGL)=573.909 | | E(DIHE)=616.968 E(IMPR)=73.492 E(VDW )=1707.171 E(ELEC)=-26098.404 | | E(HARM)=398.391 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=60.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.487 E(kin)=67.506 temperature=3.994 | | Etotal =62.499 grad(E)=0.655 E(BOND)=59.039 E(ANGL)=21.137 | | E(DIHE)=2.952 E(IMPR)=2.255 E(VDW )=8.901 E(ELEC)=37.789 | | E(HARM)=5.176 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=4.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20073.347 E(kin)=1623.179 temperature=96.023 | | Etotal =-21696.526 grad(E)=13.805 E(BOND)=990.470 E(ANGL)=564.893 | | E(DIHE)=612.924 E(IMPR)=71.542 E(VDW )=1709.207 E(ELEC)=-26100.038 | | E(HARM)=389.392 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=60.145 | | 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 200 steps ----------------------- | E(kin)+E(total)=434.285 E(kin)=197.236 temperature=11.668 | | Etotal =331.012 grad(E)=1.794 E(BOND)=89.926 E(ANGL)=73.182 | | E(DIHE)=10.896 E(IMPR)=6.858 E(VDW )=27.095 E(ELEC)=162.338 | | E(HARM)=78.177 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=2.908 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51184 16.23492 -24.83832 velocity [A/ps] : -0.00887 -0.01147 0.00583 ang. mom. [amu A/ps] : 29433.49905 78735.92589 5315.28691 kin. ener. [Kcal/mol] : 0.08277 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51184 16.23492 -24.83832 velocity [A/ps] : -0.03449 -0.02275 -0.02723 ang. mom. [amu A/ps] :-251877.30896 44657.39347-258543.15051 kin. ener. [Kcal/mol] : 0.82967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51184 16.23492 -24.83832 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18698.340 E(kin)=3358.235 temperature=198.665 | | Etotal =-22056.574 grad(E)=13.570 E(BOND)=970.473 E(ANGL)=576.189 | | E(DIHE)=611.156 E(IMPR)=69.745 E(VDW )=1725.242 E(ELEC)=-26082.792 | | E(HARM)=0.000 E(CDIH)=4.502 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 | ------------------------------------------------------------------------------- NBONDS: found 772313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16204.858 E(kin)=3188.354 temperature=188.615 | | Etotal =-19393.212 grad(E)=22.351 E(BOND)=1652.910 E(ANGL)=1041.597 | | E(DIHE)=627.451 E(IMPR)=87.218 E(VDW )=1667.036 E(ELEC)=-25340.138 | | E(HARM)=795.710 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=65.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17212.062 E(kin)=2971.945 temperature=175.813 | | Etotal =-20184.007 grad(E)=19.991 E(BOND)=1416.574 E(ANGL)=905.901 | | E(DIHE)=619.472 E(IMPR)=78.019 E(VDW )=1722.540 E(ELEC)=-25668.941 | | E(HARM)=668.710 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=66.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=808.973 E(kin)=213.750 temperature=12.645 | | Etotal =684.161 grad(E)=1.841 E(BOND)=123.143 E(ANGL)=120.417 | | E(DIHE)=4.013 E(IMPR)=6.386 E(VDW )=70.031 E(ELEC)=291.726 | | E(HARM)=266.431 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16481.626 E(kin)=3434.815 temperature=203.195 | | Etotal =-19916.441 grad(E)=21.952 E(BOND)=1511.332 E(ANGL)=1051.449 | | E(DIHE)=631.538 E(IMPR)=91.483 E(VDW )=1798.113 E(ELEC)=-25805.021 | | E(HARM)=735.357 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=62.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16281.157 E(kin)=3434.541 temperature=203.179 | | Etotal =-19715.699 grad(E)=21.556 E(BOND)=1538.308 E(ANGL)=1004.598 | | E(DIHE)=632.409 E(IMPR)=89.335 E(VDW )=1751.630 E(ELEC)=-25557.707 | | E(HARM)=751.470 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=66.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.776 E(kin)=116.100 temperature=6.868 | | Etotal =174.760 grad(E)=1.089 E(BOND)=95.043 E(ANGL)=71.239 | | E(DIHE)=1.807 E(IMPR)=1.641 E(VDW )=34.338 E(ELEC)=131.876 | | E(HARM)=16.125 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16746.610 E(kin)=3203.243 temperature=189.496 | | Etotal =-19949.853 grad(E)=20.774 E(BOND)=1477.441 E(ANGL)=955.249 | | E(DIHE)=625.940 E(IMPR)=83.677 E(VDW )=1737.085 E(ELEC)=-25613.324 | | E(HARM)=710.090 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=66.205 | | 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)=741.847 E(kin)=288.241 temperature=17.052 | | Etotal =551.486 grad(E)=1.703 E(BOND)=125.712 E(ANGL)=110.557 | | E(DIHE)=7.178 E(IMPR)=7.331 E(VDW )=57.037 E(ELEC)=233.112 | | E(HARM)=193.223 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16307.906 E(kin)=3348.219 temperature=198.072 | | Etotal =-19656.125 grad(E)=21.416 E(BOND)=1545.149 E(ANGL)=997.030 | | E(DIHE)=628.920 E(IMPR)=87.994 E(VDW )=1795.418 E(ELEC)=-25555.903 | | E(HARM)=760.052 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=79.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16428.653 E(kin)=3348.841 temperature=198.109 | | Etotal =-19777.494 grad(E)=21.298 E(BOND)=1527.907 E(ANGL)=987.949 | | E(DIHE)=630.924 E(IMPR)=85.008 E(VDW )=1780.098 E(ELEC)=-25620.233 | | E(HARM)=756.679 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=67.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.139 E(kin)=96.756 temperature=5.724 | | Etotal =125.728 grad(E)=1.082 E(BOND)=97.531 E(ANGL)=57.542 | | E(DIHE)=1.653 E(IMPR)=3.036 E(VDW )=27.909 E(ELEC)=70.822 | | E(HARM)=14.691 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16640.624 E(kin)=3251.776 temperature=192.367 | | Etotal =-19892.400 grad(E)=20.949 E(BOND)=1494.263 E(ANGL)=966.149 | | E(DIHE)=627.602 E(IMPR)=84.121 E(VDW )=1751.423 E(ELEC)=-25615.627 | | E(HARM)=725.619 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=66.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=625.335 E(kin)=251.436 temperature=14.874 | | Etotal =463.281 grad(E)=1.544 E(BOND)=119.467 E(ANGL)=97.416 | | E(DIHE)=6.386 E(IMPR)=6.269 E(VDW )=53.288 E(ELEC)=194.705 | | E(HARM)=159.513 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16508.323 E(kin)=3627.502 temperature=214.594 | | Etotal =-20135.825 grad(E)=19.761 E(BOND)=1353.295 E(ANGL)=884.604 | | E(DIHE)=620.786 E(IMPR)=76.526 E(VDW )=1749.263 E(ELEC)=-25586.971 | | E(HARM)=694.376 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=62.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16364.993 E(kin)=3421.769 temperature=202.423 | | Etotal =-19786.762 grad(E)=21.372 E(BOND)=1517.603 E(ANGL)=988.069 | | E(DIHE)=626.004 E(IMPR)=81.479 E(VDW )=1759.493 E(ELEC)=-25597.198 | | E(HARM)=761.631 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=68.241 | | 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)=62.642 E(kin)=86.062 temperature=5.091 | | Etotal =121.181 grad(E)=0.909 E(BOND)=85.326 E(ANGL)=48.542 | | E(DIHE)=2.928 E(IMPR)=3.947 E(VDW )=14.182 E(ELEC)=75.153 | | E(HARM)=21.807 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16571.716 E(kin)=3294.274 temperature=194.881 | | Etotal =-19865.990 grad(E)=21.054 E(BOND)=1500.098 E(ANGL)=971.629 | | E(DIHE)=627.202 E(IMPR)=83.460 E(VDW )=1753.440 E(ELEC)=-25611.020 | | E(HARM)=734.622 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=67.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=555.436 E(kin)=233.848 temperature=13.834 | | Etotal =408.332 grad(E)=1.424 E(BOND)=112.368 E(ANGL)=88.298 | | E(DIHE)=5.763 E(IMPR)=5.888 E(VDW )=46.821 E(ELEC)=172.940 | | E(HARM)=139.446 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=4.225 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51360 16.23613 -24.83551 velocity [A/ps] : 0.01360 -0.02857 0.00081 ang. mom. [amu A/ps] : 104992.08611 -63286.34895 102346.03306 kin. ener. [Kcal/mol] : 0.33953 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51360 16.23613 -24.83551 velocity [A/ps] : -0.01592 -0.01235 -0.03115 ang. mom. [amu A/ps] : 116804.64543 -71193.32786 22583.94170 kin. ener. [Kcal/mol] : 0.46636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51360 16.23613 -24.83551 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15729.472 E(kin)=5100.729 temperature=301.746 | | Etotal =-20830.200 grad(E)=19.322 E(BOND)=1353.295 E(ANGL)=884.604 | | E(DIHE)=620.786 E(IMPR)=76.526 E(VDW )=1749.263 E(ELEC)=-25586.971 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=62.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12599.502 E(kin)=4778.461 temperature=282.682 | | Etotal =-17377.963 grad(E)=27.671 E(BOND)=2230.500 E(ANGL)=1433.483 | | E(DIHE)=636.395 E(IMPR)=101.970 E(VDW )=1694.601 E(ELEC)=-24729.022 | | E(HARM)=1165.461 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=79.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13899.680 E(kin)=4554.229 temperature=269.417 | | Etotal =-18453.909 grad(E)=25.324 E(BOND)=1916.442 E(ANGL)=1271.450 | | E(DIHE)=630.827 E(IMPR)=89.386 E(VDW )=1786.864 E(ELEC)=-25201.665 | | E(HARM)=969.053 E(CDIH)=10.170 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)=1026.410 E(kin)=250.267 temperature=14.805 | | Etotal =888.646 grad(E)=1.773 E(BOND)=166.691 E(ANGL)=137.800 | | E(DIHE)=4.666 E(IMPR)=9.229 E(VDW )=74.256 E(ELEC)=342.250 | | E(HARM)=385.932 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12871.166 E(kin)=5092.352 temperature=301.251 | | Etotal =-17963.518 grad(E)=27.746 E(BOND)=2133.787 E(ANGL)=1437.580 | | E(DIHE)=653.739 E(IMPR)=101.807 E(VDW )=1777.681 E(ELEC)=-25250.300 | | E(HARM)=1104.338 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=63.213 | | 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)=-12610.889 E(kin)=5126.576 temperature=303.275 | | Etotal =-17737.465 grad(E)=27.073 E(BOND)=2107.906 E(ANGL)=1403.915 | | E(DIHE)=649.170 E(IMPR)=102.297 E(VDW )=1708.154 E(ELEC)=-24908.497 | | E(HARM)=1116.680 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=71.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.675 E(kin)=141.161 temperature=8.351 | | Etotal =216.983 grad(E)=1.033 E(BOND)=123.410 E(ANGL)=80.768 | | E(DIHE)=3.720 E(IMPR)=3.560 E(VDW )=29.348 E(ELEC)=177.031 | | E(HARM)=10.555 E(CDIH)=2.861 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 100 steps ----------------------------- | E(kin)+E(total)=-13255.285 E(kin)=4840.403 temperature=286.346 | | Etotal =-18095.687 grad(E)=26.198 E(BOND)=2012.174 E(ANGL)=1337.683 | | E(DIHE)=639.998 E(IMPR)=95.841 E(VDW )=1747.509 E(ELEC)=-25055.081 | | E(HARM)=1042.866 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=72.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=975.161 E(kin)=350.963 temperature=20.762 | | Etotal =739.398 grad(E)=1.694 E(BOND)=175.136 E(ANGL)=130.931 | | E(DIHE)=10.096 E(IMPR)=9.518 E(VDW )=68.822 E(ELEC)=309.393 | | E(HARM)=282.800 E(CDIH)=2.540 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 771613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12769.019 E(kin)=4961.060 temperature=293.484 | | Etotal =-17730.079 grad(E)=27.286 E(BOND)=2123.254 E(ANGL)=1413.286 | | E(DIHE)=650.208 E(IMPR)=103.217 E(VDW )=1844.380 E(ELEC)=-25060.419 | | E(HARM)=1112.956 E(CDIH)=16.790 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)=-12873.675 E(kin)=5049.469 temperature=298.714 | | Etotal =-17923.145 grad(E)=26.700 E(BOND)=2062.533 E(ANGL)=1362.969 | | E(DIHE)=650.539 E(IMPR)=100.870 E(VDW )=1779.990 E(ELEC)=-25062.147 | | E(HARM)=1098.315 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=72.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.756 E(kin)=107.551 temperature=6.362 | | Etotal =128.357 grad(E)=0.973 E(BOND)=108.744 E(ANGL)=66.872 | | E(DIHE)=4.361 E(IMPR)=3.059 E(VDW )=29.223 E(ELEC)=84.857 | | E(HARM)=28.887 E(CDIH)=4.362 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)=-13128.082 E(kin)=4910.091 temperature=290.469 | | Etotal =-18038.173 grad(E)=26.365 E(BOND)=2028.960 E(ANGL)=1346.111 | | E(DIHE)=643.512 E(IMPR)=97.518 E(VDW )=1758.336 E(ELEC)=-25057.436 | | E(HARM)=1061.349 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=72.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=816.896 E(kin)=309.331 temperature=18.299 | | Etotal =613.662 grad(E)=1.512 E(BOND)=157.967 E(ANGL)=114.286 | | E(DIHE)=9.949 E(IMPR)=8.315 E(VDW )=60.636 E(ELEC)=257.347 | | E(HARM)=232.978 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12933.470 E(kin)=5350.667 temperature=316.532 | | Etotal =-18284.137 grad(E)=25.035 E(BOND)=1837.811 E(ANGL)=1307.070 | | E(DIHE)=636.375 E(IMPR)=96.331 E(VDW )=1795.494 E(ELEC)=-25084.730 | | E(HARM)=1044.353 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=69.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12822.933 E(kin)=5107.464 temperature=302.145 | | Etotal =-17930.397 grad(E)=26.679 E(BOND)=2047.019 E(ANGL)=1388.822 | | E(DIHE)=644.341 E(IMPR)=99.449 E(VDW )=1786.823 E(ELEC)=-25060.130 | | E(HARM)=1082.469 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=69.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.977 E(kin)=91.203 temperature=5.395 | | Etotal =113.976 grad(E)=0.830 E(BOND)=111.315 E(ANGL)=60.375 | | E(DIHE)=3.890 E(IMPR)=1.907 E(VDW )=28.282 E(ELEC)=89.184 | | E(HARM)=22.321 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13051.794 E(kin)=4959.435 temperature=293.388 | | Etotal =-18011.229 grad(E)=26.444 E(BOND)=2033.475 E(ANGL)=1356.789 | | E(DIHE)=643.719 E(IMPR)=98.001 E(VDW )=1765.458 E(ELEC)=-25058.110 | | E(HARM)=1066.629 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=71.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=720.193 E(kin)=284.865 temperature=16.852 | | Etotal =536.527 grad(E)=1.380 E(BOND)=147.899 E(ANGL)=105.116 | | E(DIHE)=8.840 E(IMPR)=7.312 E(VDW )=55.765 E(ELEC)=227.289 | | E(HARM)=202.280 E(CDIH)=3.177 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51177 16.23833 -24.83426 velocity [A/ps] : 0.00428 0.00874 -0.03056 ang. mom. [amu A/ps] : 41114.95709 -55322.77356 63761.20119 kin. ener. [Kcal/mol] : 0.34851 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51177 16.23833 -24.83426 velocity [A/ps] : 0.02091 0.01491 -0.02111 ang. mom. [amu A/ps] : 107986.38318 99753.10975 233971.32534 kin. ener. [Kcal/mol] : 0.37442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51177 16.23833 -24.83426 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12578.637 E(kin)=6749.853 temperature=399.304 | | Etotal =-19328.490 grad(E)=24.512 E(BOND)=1837.811 E(ANGL)=1307.070 | | E(DIHE)=636.375 E(IMPR)=96.331 E(VDW )=1795.494 E(ELEC)=-25084.730 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=69.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8912.543 E(kin)=6567.251 temperature=388.502 | | Etotal =-15479.794 grad(E)=32.142 E(BOND)=2794.576 E(ANGL)=1791.544 | | E(DIHE)=652.436 E(IMPR)=123.224 E(VDW )=1637.364 E(ELEC)=-24209.446 | | E(HARM)=1629.516 E(CDIH)=12.281 E(NCS )=0.000 E(NOE )=88.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10461.360 E(kin)=6158.999 temperature=364.351 | | Etotal =-16620.359 grad(E)=29.841 E(BOND)=2410.429 E(ANGL)=1659.915 | | E(DIHE)=643.115 E(IMPR)=107.032 E(VDW )=1760.819 E(ELEC)=-24604.514 | | E(HARM)=1317.056 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=73.241 | | 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)=1229.057 E(kin)=298.598 temperature=17.664 | | Etotal =1082.595 grad(E)=1.744 E(BOND)=196.659 E(ANGL)=150.406 | | E(DIHE)=5.096 E(IMPR)=7.709 E(VDW )=108.934 E(ELEC)=375.651 | | E(HARM)=547.334 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9149.159 E(kin)=6860.766 temperature=405.865 | | Etotal =-16009.925 grad(E)=32.138 E(BOND)=2709.627 E(ANGL)=1821.561 | | E(DIHE)=669.921 E(IMPR)=117.589 E(VDW )=1819.488 E(ELEC)=-24652.780 | | E(HARM)=1415.298 E(CDIH)=19.268 E(NCS )=0.000 E(NOE )=70.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8977.724 E(kin)=6809.958 temperature=402.860 | | Etotal =-15787.682 grad(E)=31.609 E(BOND)=2629.607 E(ANGL)=1802.991 | | E(DIHE)=661.155 E(IMPR)=117.420 E(VDW )=1713.811 E(ELEC)=-24267.817 | | E(HARM)=1463.226 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=76.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.781 E(kin)=109.701 temperature=6.490 | | Etotal =154.785 grad(E)=0.787 E(BOND)=130.384 E(ANGL)=78.013 | | E(DIHE)=4.653 E(IMPR)=3.865 E(VDW )=54.591 E(ELEC)=171.772 | | E(HARM)=46.437 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=3.842 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9719.542 E(kin)=6484.478 temperature=383.605 | | Etotal =-16204.020 grad(E)=30.725 E(BOND)=2520.018 E(ANGL)=1731.453 | | E(DIHE)=652.135 E(IMPR)=112.226 E(VDW )=1737.315 E(ELEC)=-24436.166 | | E(HARM)=1390.141 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=74.723 | | 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 100 steps ----------------------- | E(kin)+E(total)=1144.384 E(kin)=395.644 temperature=23.405 | | Etotal =878.250 grad(E)=1.616 E(BOND)=199.617 E(ANGL)=139.541 | | E(DIHE)=10.255 E(IMPR)=8.010 E(VDW )=89.308 E(ELEC)=337.121 | | E(HARM)=395.230 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.983 | | 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 770756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9124.930 E(kin)=6569.616 temperature=388.642 | | Etotal =-15694.546 grad(E)=31.919 E(BOND)=2639.161 E(ANGL)=1855.282 | | E(DIHE)=678.200 E(IMPR)=117.699 E(VDW )=1787.871 E(ELEC)=-24366.407 | | E(HARM)=1504.334 E(CDIH)=15.075 E(NCS )=0.000 E(NOE )=74.239 | | 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)=-9250.014 E(kin)=6748.145 temperature=399.203 | | Etotal =-15998.159 grad(E)=31.312 E(BOND)=2588.630 E(ANGL)=1774.035 | | E(DIHE)=673.610 E(IMPR)=106.995 E(VDW )=1774.064 E(ELEC)=-24467.077 | | E(HARM)=1460.177 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=78.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.323 E(kin)=128.298 temperature=7.590 | | Etotal =144.240 grad(E)=0.846 E(BOND)=131.523 E(ANGL)=69.992 | | E(DIHE)=2.210 E(IMPR)=5.422 E(VDW )=24.543 E(ELEC)=87.750 | | E(HARM)=48.003 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9563.033 E(kin)=6572.367 temperature=388.805 | | Etotal =-16135.400 grad(E)=30.920 E(BOND)=2542.888 E(ANGL)=1745.647 | | E(DIHE)=659.293 E(IMPR)=110.482 E(VDW )=1749.565 E(ELEC)=-24446.469 | | E(HARM)=1413.486 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=75.848 | | 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 150 steps ----------------------- | E(kin)+E(total)=960.683 E(kin)=353.966 temperature=20.940 | | Etotal =728.401 grad(E)=1.434 E(BOND)=182.694 E(ANGL)=122.544 | | E(DIHE)=13.199 E(IMPR)=7.659 E(VDW )=76.277 E(ELEC)=280.261 | | E(HARM)=325.570 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9371.089 E(kin)=6978.438 temperature=412.827 | | Etotal =-16349.527 grad(E)=29.939 E(BOND)=2375.724 E(ANGL)=1645.781 | | E(DIHE)=655.587 E(IMPR)=111.764 E(VDW )=1868.523 E(ELEC)=-24513.470 | | E(HARM)=1406.962 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=87.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9196.597 E(kin)=6812.370 temperature=403.002 | | Etotal =-16008.967 grad(E)=31.303 E(BOND)=2595.540 E(ANGL)=1764.207 | | E(DIHE)=661.253 E(IMPR)=114.674 E(VDW )=1819.781 E(ELEC)=-24484.283 | | E(HARM)=1429.696 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=76.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.629 E(kin)=92.016 temperature=5.443 | | Etotal =143.070 grad(E)=0.647 E(BOND)=140.235 E(ANGL)=58.161 | | E(DIHE)=5.875 E(IMPR)=2.664 E(VDW )=20.221 E(ELEC)=118.218 | | E(HARM)=25.853 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9471.424 E(kin)=6632.368 temperature=392.354 | | Etotal =-16103.792 grad(E)=31.016 E(BOND)=2556.051 E(ANGL)=1750.287 | | E(DIHE)=659.783 E(IMPR)=111.530 E(VDW )=1767.119 E(ELEC)=-24455.923 | | E(HARM)=1417.539 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=75.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=848.264 E(kin)=326.934 temperature=19.341 | | Etotal =637.213 grad(E)=1.294 E(BOND)=174.554 E(ANGL)=110.332 | | E(DIHE)=11.833 E(IMPR)=7.004 E(VDW )=73.418 E(ELEC)=250.343 | | E(HARM)=282.336 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51477 16.23363 -24.83464 velocity [A/ps] : -0.00311 0.02103 -0.02630 ang. mom. [amu A/ps] :-245663.28523 -97538.31678-135009.45589 kin. ener. [Kcal/mol] : 0.38752 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51477 16.23363 -24.83464 velocity [A/ps] : 0.02167 -0.04192 0.01125 ang. mom. [amu A/ps] : -40140.32321 3518.32406 -17355.09238 kin. ener. [Kcal/mol] : 0.79754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51477 16.23363 -24.83464 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9270.028 E(kin)=8486.461 temperature=502.037 | | Etotal =-17756.489 grad(E)=29.346 E(BOND)=2375.724 E(ANGL)=1645.781 | | E(DIHE)=655.587 E(IMPR)=111.764 E(VDW )=1868.523 E(ELEC)=-24513.470 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=87.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5294.679 E(kin)=8174.154 temperature=483.562 | | Etotal =-13468.833 grad(E)=36.061 E(BOND)=3268.407 E(ANGL)=2302.175 | | E(DIHE)=673.186 E(IMPR)=139.062 E(VDW )=1566.889 E(ELEC)=-23499.417 | | E(HARM)=1995.128 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=71.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7017.325 E(kin)=7795.251 temperature=461.147 | | Etotal =-14812.576 grad(E)=33.783 E(BOND)=2887.902 E(ANGL)=2074.083 | | E(DIHE)=664.765 E(IMPR)=123.479 E(VDW )=1800.818 E(ELEC)=-24030.673 | | E(HARM)=1571.091 E(CDIH)=17.006 E(NCS )=0.000 E(NOE )=78.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1358.543 E(kin)=329.352 temperature=19.484 | | Etotal =1225.529 grad(E)=1.638 E(BOND)=198.556 E(ANGL)=161.437 | | E(DIHE)=6.938 E(IMPR)=10.529 E(VDW )=179.804 E(ELEC)=438.461 | | E(HARM)=672.548 E(CDIH)=4.819 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 | ------------------------------------------------------------------------------- NBONDS: found 769722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5394.850 E(kin)=8409.970 temperature=497.512 | | Etotal =-13804.820 grad(E)=36.473 E(BOND)=3260.843 E(ANGL)=2323.979 | | E(DIHE)=668.808 E(IMPR)=123.343 E(VDW )=1846.532 E(ELEC)=-23903.249 | | E(HARM)=1763.752 E(CDIH)=26.003 E(NCS )=0.000 E(NOE )=85.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5210.908 E(kin)=8475.691 temperature=501.400 | | Etotal =-13686.599 grad(E)=35.715 E(BOND)=3139.516 E(ANGL)=2279.006 | | E(DIHE)=675.038 E(IMPR)=131.509 E(VDW )=1679.407 E(ELEC)=-23548.172 | | E(HARM)=1855.816 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=84.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.334 E(kin)=130.431 temperature=7.716 | | Etotal =173.566 grad(E)=0.783 E(BOND)=114.992 E(ANGL)=81.248 | | E(DIHE)=5.675 E(IMPR)=8.589 E(VDW )=76.174 E(ELEC)=135.961 | | E(HARM)=76.534 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=5.112 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6114.116 E(kin)=8135.471 temperature=481.274 | | Etotal =-14249.587 grad(E)=34.749 E(BOND)=3013.709 E(ANGL)=2176.544 | | E(DIHE)=669.902 E(IMPR)=127.494 E(VDW )=1740.112 E(ELEC)=-23789.423 | | E(HARM)=1713.454 E(CDIH)=16.947 E(NCS )=0.000 E(NOE )=81.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1320.357 E(kin)=422.483 temperature=24.993 | | Etotal =1040.663 grad(E)=1.607 E(BOND)=205.308 E(ANGL)=163.798 | | E(DIHE)=8.158 E(IMPR)=10.413 E(VDW )=150.835 E(ELEC)=404.436 | | E(HARM)=499.356 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5305.015 E(kin)=8541.081 temperature=505.269 | | Etotal =-13846.096 grad(E)=35.390 E(BOND)=3082.060 E(ANGL)=2236.297 | | E(DIHE)=669.325 E(IMPR)=121.606 E(VDW )=1787.904 E(ELEC)=-23687.170 | | E(HARM)=1846.021 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=85.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5395.977 E(kin)=8438.198 temperature=499.182 | | Etotal =-13834.175 grad(E)=35.479 E(BOND)=3114.576 E(ANGL)=2253.198 | | E(DIHE)=672.181 E(IMPR)=123.612 E(VDW )=1812.348 E(ELEC)=-23727.455 | | E(HARM)=1817.680 E(CDIH)=18.447 E(NCS )=0.000 E(NOE )=81.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.943 E(kin)=100.250 temperature=5.931 | | Etotal =117.717 grad(E)=0.704 E(BOND)=117.048 E(ANGL)=78.461 | | E(DIHE)=5.082 E(IMPR)=1.894 E(VDW )=31.560 E(ELEC)=91.043 | | E(HARM)=30.798 E(CDIH)=4.387 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 150 steps ----------------------------- | E(kin)+E(total)=-5874.737 E(kin)=8236.380 temperature=487.243 | | Etotal =-14111.117 grad(E)=34.992 E(BOND)=3047.331 E(ANGL)=2202.095 | | E(DIHE)=670.661 E(IMPR)=126.200 E(VDW )=1764.191 E(ELEC)=-23768.767 | | E(HARM)=1748.196 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=81.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1130.432 E(kin)=377.769 temperature=22.348 | | Etotal =874.616 grad(E)=1.416 E(BOND)=186.892 E(ANGL)=145.754 | | E(DIHE)=7.357 E(IMPR)=8.765 E(VDW )=129.070 E(ELEC)=335.652 | | E(HARM)=411.057 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=8.142 | | 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 771374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5593.860 E(kin)=8654.335 temperature=511.968 | | Etotal =-14248.194 grad(E)=34.067 E(BOND)=2938.363 E(ANGL)=2167.570 | | E(DIHE)=654.090 E(IMPR)=134.427 E(VDW )=1754.088 E(ELEC)=-23714.515 | | E(HARM)=1713.547 E(CDIH)=16.643 E(NCS )=0.000 E(NOE )=87.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5449.714 E(kin)=8502.226 temperature=502.970 | | Etotal =-13951.940 grad(E)=35.399 E(BOND)=3090.152 E(ANGL)=2218.229 | | E(DIHE)=663.400 E(IMPR)=134.418 E(VDW )=1792.108 E(ELEC)=-23761.936 | | E(HARM)=1806.580 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=86.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.646 E(kin)=87.922 temperature=5.201 | | Etotal =121.067 grad(E)=0.733 E(BOND)=115.143 E(ANGL)=69.729 | | E(DIHE)=7.571 E(IMPR)=3.624 E(VDW )=20.875 E(ELEC)=117.739 | | E(HARM)=38.042 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=4.255 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5768.481 E(kin)=8302.841 temperature=491.175 | | Etotal =-14071.322 grad(E)=35.094 E(BOND)=3058.036 E(ANGL)=2206.129 | | E(DIHE)=668.846 E(IMPR)=128.255 E(VDW )=1771.170 E(ELEC)=-23767.059 | | E(HARM)=1762.792 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=82.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=996.888 E(kin)=349.594 temperature=20.681 | | Etotal =762.975 grad(E)=1.292 E(BOND)=172.785 E(ANGL)=131.140 | | E(DIHE)=8.051 E(IMPR)=8.577 E(VDW )=112.913 E(ELEC)=296.599 | | E(HARM)=357.389 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=7.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.01472 0.01666 -0.00317 ang. mom. [amu A/ps] : -58147.09614 -73979.91642 5474.31499 kin. ener. [Kcal/mol] : 0.17090 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : -0.00722 0.04016 -0.01151 ang. mom. [amu A/ps] :-148134.47385 132812.19111 179249.68969 kin. ener. [Kcal/mol] : 0.60910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 770564 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)=-6347.057 E(kin)=8306.504 temperature=491.392 | | Etotal =-14653.561 grad(E)=33.618 E(BOND)=2938.363 E(ANGL)=2167.570 | | E(DIHE)=1962.270 E(IMPR)=134.427 E(VDW )=1754.088 E(ELEC)=-23714.515 | | E(HARM)=0.000 E(CDIH)=16.643 E(NCS )=0.000 E(NOE )=87.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4997.238 E(kin)=8429.948 temperature=498.694 | | Etotal =-13427.186 grad(E)=34.790 E(BOND)=2963.482 E(ANGL)=2427.484 | | E(DIHE)=1833.277 E(IMPR)=146.093 E(VDW )=1400.456 E(ELEC)=-22322.462 | | E(HARM)=0.000 E(CDIH)=29.322 E(NCS )=0.000 E(NOE )=95.161 | | 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)=-5610.972 E(kin)=8287.341 temperature=490.258 | | Etotal =-13898.313 grad(E)=34.429 E(BOND)=3051.684 E(ANGL)=2304.378 | | E(DIHE)=1871.899 E(IMPR)=140.297 E(VDW )=1767.902 E(ELEC)=-23145.901 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=90.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=435.780 E(kin)=104.752 temperature=6.197 | | Etotal =421.220 grad(E)=0.569 E(BOND)=111.435 E(ANGL)=99.061 | | E(DIHE)=36.994 E(IMPR)=3.504 E(VDW )=160.993 E(ELEC)=440.281 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4286.890 E(kin)=8304.005 temperature=491.244 | | Etotal =-12590.895 grad(E)=36.014 E(BOND)=3067.468 E(ANGL)=2587.756 | | E(DIHE)=1879.128 E(IMPR)=181.490 E(VDW )=612.617 E(ELEC)=-21033.325 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=99.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4672.433 E(kin)=8365.301 temperature=494.870 | | Etotal =-13037.734 grad(E)=35.306 E(BOND)=3115.940 E(ANGL)=2467.887 | | E(DIHE)=1851.754 E(IMPR)=170.701 E(VDW )=876.896 E(ELEC)=-21629.433 | | E(HARM)=0.000 E(CDIH)=19.465 E(NCS )=0.000 E(NOE )=89.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.824 E(kin)=83.158 temperature=4.919 | | Etotal =239.263 grad(E)=0.423 E(BOND)=106.410 E(ANGL)=70.132 | | E(DIHE)=12.614 E(IMPR)=12.421 E(VDW )=224.134 E(ELEC)=381.342 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5141.703 E(kin)=8326.321 temperature=492.564 | | Etotal =-13468.024 grad(E)=34.867 E(BOND)=3083.812 E(ANGL)=2386.133 | | E(DIHE)=1861.826 E(IMPR)=155.499 E(VDW )=1322.399 E(ELEC)=-22387.667 | | E(HARM)=0.000 E(CDIH)=20.077 E(NCS )=0.000 E(NOE )=89.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=580.671 E(kin)=102.292 temperature=6.051 | | Etotal =549.987 grad(E)=0.666 E(BOND)=113.589 E(ANGL)=118.531 | | E(DIHE)=29.416 E(IMPR)=17.731 E(VDW )=486.364 E(ELEC)=862.875 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=7.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3894.265 E(kin)=8442.859 temperature=499.458 | | Etotal =-12337.123 grad(E)=36.754 E(BOND)=3163.519 E(ANGL)=2661.209 | | E(DIHE)=1842.510 E(IMPR)=181.376 E(VDW )=586.052 E(ELEC)=-20916.209 | | E(HARM)=0.000 E(CDIH)=31.964 E(NCS )=0.000 E(NOE )=112.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3981.498 E(kin)=8409.363 temperature=497.476 | | Etotal =-12390.861 grad(E)=36.031 E(BOND)=3198.249 E(ANGL)=2597.430 | | E(DIHE)=1862.562 E(IMPR)=180.052 E(VDW )=596.593 E(ELEC)=-20937.059 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=90.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.409 E(kin)=106.457 temperature=6.298 | | Etotal =111.080 grad(E)=0.536 E(BOND)=107.870 E(ANGL)=64.468 | | E(DIHE)=9.494 E(IMPR)=2.794 E(VDW )=19.778 E(ELEC)=69.272 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=10.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4754.968 E(kin)=8354.002 temperature=494.201 | | Etotal =-13108.970 grad(E)=35.255 E(BOND)=3121.957 E(ANGL)=2456.565 | | E(DIHE)=1862.071 E(IMPR)=163.683 E(VDW )=1080.464 E(ELEC)=-21904.131 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=90.001 | | 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)=726.570 E(kin)=110.841 temperature=6.557 | | Etotal =680.889 grad(E)=0.832 E(BOND)=124.059 E(ANGL)=143.782 | | E(DIHE)=24.638 E(IMPR)=18.605 E(VDW )=524.305 E(ELEC)=982.641 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=8.670 | | 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 747043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3882.463 E(kin)=8364.771 temperature=494.839 | | Etotal =-12247.234 grad(E)=36.384 E(BOND)=3199.904 E(ANGL)=2652.913 | | E(DIHE)=1864.631 E(IMPR)=180.854 E(VDW )=536.756 E(ELEC)=-20799.891 | | E(HARM)=0.000 E(CDIH)=19.297 E(NCS )=0.000 E(NOE )=98.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.687 E(kin)=8448.809 temperature=499.810 | | Etotal =-12363.496 grad(E)=36.083 E(BOND)=3211.690 E(ANGL)=2599.622 | | E(DIHE)=1851.886 E(IMPR)=183.953 E(VDW )=547.369 E(ELEC)=-20875.411 | | E(HARM)=0.000 E(CDIH)=23.614 E(NCS )=0.000 E(NOE )=93.782 | | 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)=36.183 E(kin)=86.394 temperature=5.111 | | Etotal =92.847 grad(E)=0.501 E(BOND)=97.431 E(ANGL)=48.528 | | E(DIHE)=11.680 E(IMPR)=8.565 E(VDW )=13.771 E(ELEC)=80.076 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=9.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4544.898 E(kin)=8377.703 temperature=495.604 | | Etotal =-12922.601 grad(E)=35.462 E(BOND)=3144.391 E(ANGL)=2492.329 | | E(DIHE)=1859.525 E(IMPR)=168.751 E(VDW )=947.190 E(ELEC)=-21646.951 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=90.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.079 E(kin)=112.985 temperature=6.684 | | Etotal =673.841 grad(E)=0.843 E(BOND)=124.201 E(ANGL)=141.177 | | E(DIHE)=22.557 E(IMPR)=18.841 E(VDW )=509.416 E(ELEC)=961.361 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=9.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3721.110 E(kin)=8454.668 temperature=500.157 | | Etotal =-12175.778 grad(E)=35.631 E(BOND)=3158.362 E(ANGL)=2634.772 | | E(DIHE)=1867.421 E(IMPR)=188.147 E(VDW )=527.712 E(ELEC)=-20665.943 | | E(HARM)=0.000 E(CDIH)=19.916 E(NCS )=0.000 E(NOE )=93.834 | | 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)=-3788.477 E(kin)=8431.426 temperature=498.782 | | Etotal =-12219.903 grad(E)=36.192 E(BOND)=3202.727 E(ANGL)=2628.728 | | E(DIHE)=1865.211 E(IMPR)=186.062 E(VDW )=521.145 E(ELEC)=-20729.160 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=83.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.987 E(kin)=66.827 temperature=3.953 | | Etotal =83.941 grad(E)=0.346 E(BOND)=73.439 E(ANGL)=48.842 | | E(DIHE)=6.716 E(IMPR)=6.241 E(VDW )=19.485 E(ELEC)=78.901 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=9.972 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4393.614 E(kin)=8388.448 temperature=496.239 | | Etotal =-12782.062 grad(E)=35.608 E(BOND)=3156.058 E(ANGL)=2519.609 | | E(DIHE)=1860.662 E(IMPR)=172.213 E(VDW )=861.981 E(ELEC)=-21463.393 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=89.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=717.729 E(kin)=107.552 temperature=6.363 | | Etotal =666.081 grad(E)=0.823 E(BOND)=118.169 E(ANGL)=139.279 | | E(DIHE)=20.525 E(IMPR)=18.432 E(VDW )=486.541 E(ELEC)=935.623 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=9.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3559.268 E(kin)=8396.322 temperature=496.705 | | Etotal =-11955.591 grad(E)=36.238 E(BOND)=3310.116 E(ANGL)=2549.732 | | E(DIHE)=1883.488 E(IMPR)=188.300 E(VDW )=465.660 E(ELEC)=-20479.635 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=111.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3615.275 E(kin)=8432.093 temperature=498.821 | | Etotal =-12047.368 grad(E)=36.253 E(BOND)=3214.883 E(ANGL)=2636.409 | | E(DIHE)=1870.792 E(IMPR)=191.175 E(VDW )=561.375 E(ELEC)=-20638.217 | | E(HARM)=0.000 E(CDIH)=20.559 E(NCS )=0.000 E(NOE )=95.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.907 E(kin)=65.223 temperature=3.858 | | Etotal =70.057 grad(E)=0.320 E(BOND)=80.586 E(ANGL)=52.519 | | E(DIHE)=11.595 E(IMPR)=10.843 E(VDW )=46.682 E(ELEC)=111.784 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=7.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4263.890 E(kin)=8395.722 temperature=496.670 | | Etotal =-12659.613 grad(E)=35.715 E(BOND)=3165.862 E(ANGL)=2539.076 | | E(DIHE)=1862.350 E(IMPR)=175.373 E(VDW )=811.880 E(ELEC)=-21325.864 | | E(HARM)=0.000 E(CDIH)=21.191 E(NCS )=0.000 E(NOE )=90.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=716.728 E(kin)=103.020 temperature=6.094 | | Etotal =667.463 grad(E)=0.800 E(BOND)=114.889 E(ANGL)=136.088 | | E(DIHE)=19.690 E(IMPR)=18.779 E(VDW )=458.456 E(ELEC)=908.926 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=9.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3527.014 E(kin)=8564.807 temperature=506.672 | | Etotal =-12091.821 grad(E)=35.842 E(BOND)=3241.660 E(ANGL)=2618.061 | | E(DIHE)=1841.083 E(IMPR)=189.976 E(VDW )=420.211 E(ELEC)=-20496.530 | | E(HARM)=0.000 E(CDIH)=24.041 E(NCS )=0.000 E(NOE )=69.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.165 E(kin)=8451.328 temperature=499.959 | | Etotal =-12030.493 grad(E)=36.206 E(BOND)=3202.616 E(ANGL)=2617.260 | | E(DIHE)=1865.217 E(IMPR)=185.343 E(VDW )=464.390 E(ELEC)=-20477.776 | | E(HARM)=0.000 E(CDIH)=22.064 E(NCS )=0.000 E(NOE )=90.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.378 E(kin)=55.989 temperature=3.312 | | Etotal =60.034 grad(E)=0.206 E(BOND)=74.337 E(ANGL)=48.910 | | E(DIHE)=11.725 E(IMPR)=6.094 E(VDW )=20.028 E(ELEC)=61.416 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=9.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4166.073 E(kin)=8403.666 temperature=497.139 | | Etotal =-12569.738 grad(E)=35.786 E(BOND)=3171.113 E(ANGL)=2550.245 | | E(DIHE)=1862.760 E(IMPR)=176.797 E(VDW )=762.238 E(ELEC)=-21204.708 | | E(HARM)=0.000 E(CDIH)=21.316 E(NCS )=0.000 E(NOE )=90.501 | | 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 350 steps ----------------------- | E(kin)+E(total)=705.595 E(kin)=99.616 temperature=5.893 | | Etotal =656.386 grad(E)=0.764 E(BOND)=110.764 E(ANGL)=130.248 | | E(DIHE)=18.787 E(IMPR)=17.881 E(VDW )=441.587 E(ELEC)=892.601 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=9.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3519.172 E(kin)=8371.114 temperature=495.214 | | Etotal =-11890.287 grad(E)=36.258 E(BOND)=3272.571 E(ANGL)=2659.301 | | E(DIHE)=1846.782 E(IMPR)=187.005 E(VDW )=573.308 E(ELEC)=-20544.401 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=97.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.044 E(kin)=8447.509 temperature=499.733 | | Etotal =-11986.553 grad(E)=36.293 E(BOND)=3205.945 E(ANGL)=2618.869 | | E(DIHE)=1838.778 E(IMPR)=177.070 E(VDW )=470.819 E(ELEC)=-20421.236 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=99.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.740 E(kin)=54.849 temperature=3.245 | | Etotal =55.199 grad(E)=0.191 E(BOND)=60.186 E(ANGL)=46.189 | | E(DIHE)=13.983 E(IMPR)=4.810 E(VDW )=46.864 E(ELEC)=62.842 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=11.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4087.694 E(kin)=8409.146 temperature=497.464 | | Etotal =-12496.840 grad(E)=35.849 E(BOND)=3175.467 E(ANGL)=2558.823 | | E(DIHE)=1859.762 E(IMPR)=176.832 E(VDW )=725.811 E(ELEC)=-21106.774 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=91.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=691.872 E(kin)=96.277 temperature=5.696 | | Etotal =643.869 grad(E)=0.737 E(BOND)=106.398 E(ANGL)=125.003 | | E(DIHE)=19.904 E(IMPR)=16.813 E(VDW )=424.485 E(ELEC)=874.515 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3440.717 E(kin)=8434.007 temperature=498.934 | | Etotal =-11874.723 grad(E)=36.441 E(BOND)=3282.779 E(ANGL)=2662.584 | | E(DIHE)=1867.130 E(IMPR)=188.869 E(VDW )=472.345 E(ELEC)=-20465.116 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=96.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3411.899 E(kin)=8444.486 temperature=499.554 | | Etotal =-11856.385 grad(E)=36.484 E(BOND)=3230.428 E(ANGL)=2647.344 | | E(DIHE)=1866.916 E(IMPR)=184.505 E(VDW )=522.834 E(ELEC)=-20420.605 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=90.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.352 E(kin)=57.416 temperature=3.397 | | Etotal =52.380 grad(E)=0.237 E(BOND)=63.367 E(ANGL)=42.391 | | E(DIHE)=10.531 E(IMPR)=6.923 E(VDW )=27.910 E(ELEC)=58.695 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=6.082 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4012.606 E(kin)=8413.073 temperature=497.696 | | Etotal =-12425.678 grad(E)=35.920 E(BOND)=3181.573 E(ANGL)=2568.659 | | E(DIHE)=1860.557 E(IMPR)=177.684 E(VDW )=703.258 E(ELEC)=-21030.533 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=91.494 | | 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 450 steps ----------------------- | E(kin)+E(total)=686.082 E(kin)=93.429 temperature=5.527 | | Etotal =639.782 grad(E)=0.727 E(BOND)=103.958 E(ANGL)=121.914 | | E(DIHE)=19.224 E(IMPR)=16.199 E(VDW )=405.367 E(ELEC)=852.458 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3471.100 E(kin)=8408.551 temperature=497.428 | | Etotal =-11879.650 grad(E)=36.749 E(BOND)=3311.867 E(ANGL)=2624.947 | | E(DIHE)=1848.185 E(IMPR)=174.838 E(VDW )=607.671 E(ELEC)=-20558.007 | | E(HARM)=0.000 E(CDIH)=20.850 E(NCS )=0.000 E(NOE )=89.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3471.323 E(kin)=8456.683 temperature=500.276 | | Etotal =-11928.006 grad(E)=36.379 E(BOND)=3228.952 E(ANGL)=2602.726 | | E(DIHE)=1861.061 E(IMPR)=176.992 E(VDW )=533.289 E(ELEC)=-20448.972 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=99.594 | | 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)=17.329 E(kin)=46.968 temperature=2.779 | | Etotal =48.567 grad(E)=0.314 E(BOND)=73.930 E(ANGL)=44.882 | | E(DIHE)=11.289 E(IMPR)=5.108 E(VDW )=48.279 E(ELEC)=63.829 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=8.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3958.477 E(kin)=8417.434 temperature=497.954 | | Etotal =-12375.911 grad(E)=35.965 E(BOND)=3186.311 E(ANGL)=2572.065 | | E(DIHE)=1860.608 E(IMPR)=177.615 E(VDW )=686.261 E(ELEC)=-20972.377 | | E(HARM)=0.000 E(CDIH)=21.302 E(NCS )=0.000 E(NOE )=92.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=670.847 E(kin)=90.818 temperature=5.373 | | Etotal =625.232 grad(E)=0.711 E(BOND)=102.348 E(ANGL)=116.973 | | E(DIHE)=18.584 E(IMPR)=15.454 E(VDW )=388.231 E(ELEC)=827.564 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=10.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3340.317 E(kin)=8355.366 temperature=494.282 | | Etotal =-11695.683 grad(E)=36.928 E(BOND)=3259.817 E(ANGL)=2708.338 | | E(DIHE)=1850.069 E(IMPR)=192.229 E(VDW )=654.263 E(ELEC)=-20475.395 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=98.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3457.338 E(kin)=8434.840 temperature=498.984 | | Etotal =-11892.178 grad(E)=36.327 E(BOND)=3216.229 E(ANGL)=2625.327 | | E(DIHE)=1849.761 E(IMPR)=194.345 E(VDW )=591.279 E(ELEC)=-20489.766 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=99.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.488 E(kin)=55.741 temperature=3.298 | | Etotal =78.000 grad(E)=0.337 E(BOND)=61.741 E(ANGL)=52.752 | | E(DIHE)=5.879 E(IMPR)=8.896 E(VDW )=30.539 E(ELEC)=37.210 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=8.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3912.919 E(kin)=8419.016 temperature=498.048 | | Etotal =-12331.936 grad(E)=35.998 E(BOND)=3189.031 E(ANGL)=2576.907 | | E(DIHE)=1859.621 E(IMPR)=179.136 E(VDW )=677.626 E(ELEC)=-20928.503 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=92.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=655.744 E(kin)=88.349 temperature=5.227 | | Etotal =612.592 grad(E)=0.693 E(BOND)=99.716 E(ANGL)=113.693 | | E(DIHE)=18.078 E(IMPR)=15.730 E(VDW )=371.284 E(ELEC)=801.235 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=10.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3295.228 E(kin)=8422.716 temperature=498.266 | | Etotal =-11717.944 grad(E)=36.619 E(BOND)=3330.089 E(ANGL)=2592.636 | | E(DIHE)=1831.722 E(IMPR)=196.100 E(VDW )=624.256 E(ELEC)=-20423.198 | | E(HARM)=0.000 E(CDIH)=20.635 E(NCS )=0.000 E(NOE )=109.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3270.829 E(kin)=8447.966 temperature=499.760 | | Etotal =-11718.795 grad(E)=36.538 E(BOND)=3234.515 E(ANGL)=2652.828 | | E(DIHE)=1836.212 E(IMPR)=193.078 E(VDW )=610.630 E(ELEC)=-20364.781 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=98.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=58.828 temperature=3.480 | | Etotal =65.203 grad(E)=0.392 E(BOND)=53.445 E(ANGL)=51.585 | | E(DIHE)=8.284 E(IMPR)=5.485 E(VDW )=38.685 E(ELEC)=46.691 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=9.136 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3859.412 E(kin)=8421.429 temperature=498.190 | | Etotal =-12280.840 grad(E)=36.043 E(BOND)=3192.821 E(ANGL)=2583.234 | | E(DIHE)=1857.671 E(IMPR)=180.298 E(VDW )=672.043 E(ELEC)=-20881.527 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=93.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=652.507 E(kin)=86.646 temperature=5.126 | | Etotal =610.794 grad(E)=0.689 E(BOND)=97.523 E(ANGL)=111.853 | | E(DIHE)=18.632 E(IMPR)=15.626 E(VDW )=356.134 E(ELEC)=782.902 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=10.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3336.353 E(kin)=8492.700 temperature=502.407 | | Etotal =-11829.053 grad(E)=36.163 E(BOND)=3229.074 E(ANGL)=2594.876 | | E(DIHE)=1871.751 E(IMPR)=182.256 E(VDW )=534.911 E(ELEC)=-20344.081 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=85.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.999 E(kin)=8458.061 temperature=500.357 | | Etotal =-11796.060 grad(E)=36.473 E(BOND)=3223.164 E(ANGL)=2641.087 | | E(DIHE)=1843.713 E(IMPR)=187.992 E(VDW )=582.507 E(ELEC)=-20386.399 | | E(HARM)=0.000 E(CDIH)=21.646 E(NCS )=0.000 E(NOE )=90.229 | | 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)=29.842 E(kin)=56.169 temperature=3.323 | | Etotal =60.667 grad(E)=0.357 E(BOND)=59.497 E(ANGL)=52.882 | | E(DIHE)=21.423 E(IMPR)=8.961 E(VDW )=40.893 E(ELEC)=45.857 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=7.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3819.303 E(kin)=8424.247 temperature=498.357 | | Etotal =-12243.550 grad(E)=36.076 E(BOND)=3195.155 E(ANGL)=2587.684 | | E(DIHE)=1856.597 E(IMPR)=180.890 E(VDW )=665.156 E(ELEC)=-20843.440 | | E(HARM)=0.000 E(CDIH)=21.251 E(NCS )=0.000 E(NOE )=93.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=642.173 E(kin)=85.252 temperature=5.043 | | Etotal =601.117 grad(E)=0.679 E(BOND)=95.482 E(ANGL)=109.551 | | E(DIHE)=19.225 E(IMPR)=15.355 E(VDW )=343.181 E(ELEC)=763.778 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3379.343 E(kin)=8557.000 temperature=506.210 | | Etotal =-11936.344 grad(E)=35.734 E(BOND)=3174.358 E(ANGL)=2528.722 | | E(DIHE)=1848.612 E(IMPR)=180.994 E(VDW )=578.765 E(ELEC)=-20374.022 | | E(HARM)=0.000 E(CDIH)=31.075 E(NCS )=0.000 E(NOE )=95.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.559 E(kin)=8459.270 temperature=500.429 | | Etotal =-11796.829 grad(E)=36.394 E(BOND)=3204.483 E(ANGL)=2626.321 | | E(DIHE)=1843.911 E(IMPR)=183.819 E(VDW )=549.333 E(ELEC)=-20320.194 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=94.908 | | 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)=16.970 E(kin)=57.997 temperature=3.431 | | Etotal =63.793 grad(E)=0.389 E(BOND)=64.488 E(ANGL)=53.794 | | E(DIHE)=11.513 E(IMPR)=9.580 E(VDW )=37.224 E(ELEC)=57.330 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3784.893 E(kin)=8426.748 temperature=498.505 | | Etotal =-12211.641 grad(E)=36.099 E(BOND)=3195.822 E(ANGL)=2590.444 | | E(DIHE)=1855.691 E(IMPR)=181.099 E(VDW )=656.883 E(ELEC)=-20806.065 | | E(HARM)=0.000 E(CDIH)=21.204 E(NCS )=0.000 E(NOE )=93.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=631.145 E(kin)=84.086 temperature=4.974 | | Etotal =590.812 grad(E)=0.668 E(BOND)=93.640 E(ANGL)=107.004 | | E(DIHE)=19.062 E(IMPR)=15.035 E(VDW )=332.189 E(ELEC)=748.386 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=10.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3285.994 E(kin)=8452.394 temperature=500.022 | | Etotal =-11738.389 grad(E)=36.107 E(BOND)=3214.505 E(ANGL)=2590.682 | | E(DIHE)=1872.483 E(IMPR)=190.801 E(VDW )=618.308 E(ELEC)=-20348.671 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=106.233 | | 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)=-3362.018 E(kin)=8437.834 temperature=499.161 | | Etotal =-11799.852 grad(E)=36.317 E(BOND)=3198.361 E(ANGL)=2607.160 | | E(DIHE)=1861.752 E(IMPR)=184.551 E(VDW )=587.582 E(ELEC)=-20354.765 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=95.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.838 E(kin)=53.231 temperature=3.149 | | Etotal =67.865 grad(E)=0.368 E(BOND)=57.514 E(ANGL)=48.887 | | E(DIHE)=10.618 E(IMPR)=6.851 E(VDW )=40.610 E(ELEC)=37.729 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=8.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3756.701 E(kin)=8427.487 temperature=498.549 | | Etotal =-12184.188 grad(E)=36.114 E(BOND)=3195.991 E(ANGL)=2591.558 | | E(DIHE)=1856.095 E(IMPR)=181.329 E(VDW )=652.263 E(ELEC)=-20775.978 | | E(HARM)=0.000 E(CDIH)=21.139 E(NCS )=0.000 E(NOE )=93.414 | | 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 750 steps ----------------------- | E(kin)+E(total)=618.862 E(kin)=82.436 temperature=4.877 | | Etotal =580.212 grad(E)=0.655 E(BOND)=91.678 E(ANGL)=104.227 | | E(DIHE)=18.680 E(IMPR)=14.658 E(VDW )=321.561 E(ELEC)=731.786 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=10.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3293.351 E(kin)=8512.067 temperature=503.552 | | Etotal =-11805.418 grad(E)=35.749 E(BOND)=3181.793 E(ANGL)=2576.160 | | E(DIHE)=1834.049 E(IMPR)=184.422 E(VDW )=654.055 E(ELEC)=-20347.730 | | E(HARM)=0.000 E(CDIH)=15.702 E(NCS )=0.000 E(NOE )=96.132 | | 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)=-3291.260 E(kin)=8453.026 temperature=500.060 | | Etotal =-11744.286 grad(E)=36.345 E(BOND)=3211.388 E(ANGL)=2627.264 | | E(DIHE)=1851.575 E(IMPR)=193.540 E(VDW )=636.947 E(ELEC)=-20377.495 | | E(HARM)=0.000 E(CDIH)=19.911 E(NCS )=0.000 E(NOE )=92.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.838 E(kin)=56.651 temperature=3.351 | | Etotal =65.985 grad(E)=0.396 E(BOND)=54.527 E(ANGL)=46.818 | | E(DIHE)=15.604 E(IMPR)=5.012 E(VDW )=27.370 E(ELEC)=51.948 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3727.611 E(kin)=8429.083 temperature=498.643 | | Etotal =-12156.695 grad(E)=36.128 E(BOND)=3196.953 E(ANGL)=2593.790 | | E(DIHE)=1855.812 E(IMPR)=182.092 E(VDW )=651.306 E(ELEC)=-20751.073 | | E(HARM)=0.000 E(CDIH)=21.063 E(NCS )=0.000 E(NOE )=93.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=609.770 E(kin)=81.300 temperature=4.810 | | Etotal =572.028 grad(E)=0.644 E(BOND)=89.885 E(ANGL)=101.961 | | E(DIHE)=18.535 E(IMPR)=14.551 E(VDW )=311.448 E(ELEC)=715.202 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=9.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3332.235 E(kin)=8480.885 temperature=501.708 | | Etotal =-11813.119 grad(E)=36.044 E(BOND)=3130.185 E(ANGL)=2614.587 | | E(DIHE)=1845.344 E(IMPR)=174.513 E(VDW )=532.079 E(ELEC)=-20210.968 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3320.485 E(kin)=8457.914 temperature=500.349 | | Etotal =-11778.398 grad(E)=36.279 E(BOND)=3199.126 E(ANGL)=2596.115 | | E(DIHE)=1851.500 E(IMPR)=181.780 E(VDW )=607.194 E(ELEC)=-20327.983 | | E(HARM)=0.000 E(CDIH)=22.696 E(NCS )=0.000 E(NOE )=91.175 | | 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)=28.569 E(kin)=46.914 temperature=2.775 | | Etotal =54.617 grad(E)=0.352 E(BOND)=58.666 E(ANGL)=42.768 | | E(DIHE)=13.604 E(IMPR)=6.663 E(VDW )=35.311 E(ELEC)=50.902 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3703.662 E(kin)=8430.779 temperature=498.743 | | Etotal =-12134.442 grad(E)=36.137 E(BOND)=3197.081 E(ANGL)=2593.927 | | E(DIHE)=1855.559 E(IMPR)=182.074 E(VDW )=648.711 E(ELEC)=-20726.186 | | E(HARM)=0.000 E(CDIH)=21.159 E(NCS )=0.000 E(NOE )=93.234 | | 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 850 steps ----------------------- | E(kin)+E(total)=599.309 E(kin)=79.977 temperature=4.731 | | Etotal =562.198 grad(E)=0.631 E(BOND)=88.356 E(ANGL)=99.461 | | E(DIHE)=18.310 E(IMPR)=14.209 E(VDW )=302.448 E(ELEC)=701.062 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=9.962 | | 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 714524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3347.310 E(kin)=8368.169 temperature=495.040 | | Etotal =-11715.479 grad(E)=36.590 E(BOND)=3249.275 E(ANGL)=2663.870 | | E(DIHE)=1822.167 E(IMPR)=194.320 E(VDW )=611.076 E(ELEC)=-20360.324 | | E(HARM)=0.000 E(CDIH)=24.388 E(NCS )=0.000 E(NOE )=79.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3318.298 E(kin)=8452.380 temperature=500.021 | | Etotal =-11770.679 grad(E)=36.282 E(BOND)=3190.079 E(ANGL)=2637.849 | | E(DIHE)=1842.769 E(IMPR)=187.893 E(VDW )=527.736 E(ELEC)=-20272.673 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=92.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.616 E(kin)=58.036 temperature=3.433 | | Etotal =65.872 grad(E)=0.376 E(BOND)=60.738 E(ANGL)=41.584 | | E(DIHE)=12.226 E(IMPR)=6.535 E(VDW )=29.907 E(ELEC)=75.038 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=9.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3682.253 E(kin)=8431.979 temperature=498.814 | | Etotal =-12114.233 grad(E)=36.145 E(BOND)=3196.692 E(ANGL)=2596.367 | | E(DIHE)=1854.848 E(IMPR)=182.397 E(VDW )=641.990 E(ELEC)=-20700.990 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=93.199 | | 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 900 steps ----------------------- | E(kin)+E(total)=589.122 E(kin)=79.074 temperature=4.678 | | Etotal =552.894 grad(E)=0.621 E(BOND)=87.066 E(ANGL)=97.674 | | E(DIHE)=18.262 E(IMPR)=13.958 E(VDW )=295.314 E(ELEC)=689.411 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=9.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3323.693 E(kin)=8497.639 temperature=502.699 | | Etotal =-11821.332 grad(E)=36.131 E(BOND)=3168.012 E(ANGL)=2534.283 | | E(DIHE)=1837.722 E(IMPR)=180.507 E(VDW )=572.724 E(ELEC)=-20236.469 | | E(HARM)=0.000 E(CDIH)=17.086 E(NCS )=0.000 E(NOE )=104.804 | | 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)=-3360.038 E(kin)=8452.358 temperature=500.020 | | Etotal =-11812.395 grad(E)=36.246 E(BOND)=3189.964 E(ANGL)=2625.631 | | E(DIHE)=1828.764 E(IMPR)=195.331 E(VDW )=621.670 E(ELEC)=-20389.307 | | E(HARM)=0.000 E(CDIH)=19.477 E(NCS )=0.000 E(NOE )=96.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.390 E(kin)=45.766 temperature=2.707 | | Etotal =48.480 grad(E)=0.231 E(BOND)=51.911 E(ANGL)=47.943 | | E(DIHE)=6.080 E(IMPR)=7.359 E(VDW )=31.441 E(ELEC)=86.966 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3665.295 E(kin)=8433.052 temperature=498.878 | | Etotal =-12098.347 grad(E)=36.150 E(BOND)=3196.338 E(ANGL)=2597.907 | | E(DIHE)=1853.475 E(IMPR)=183.078 E(VDW )=640.920 E(ELEC)=-20684.586 | | E(HARM)=0.000 E(CDIH)=21.171 E(NCS )=0.000 E(NOE )=93.350 | | 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 950 steps ----------------------- | E(kin)+E(total)=577.929 E(kin)=77.811 temperature=4.603 | | Etotal =542.466 grad(E)=0.607 E(BOND)=85.590 E(ANGL)=95.925 | | E(DIHE)=18.757 E(IMPR)=13.992 E(VDW )=287.564 E(ELEC)=674.918 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3385.894 E(kin)=8512.280 temperature=503.565 | | Etotal =-11898.174 grad(E)=36.004 E(BOND)=3167.130 E(ANGL)=2609.070 | | E(DIHE)=1828.383 E(IMPR)=183.025 E(VDW )=586.838 E(ELEC)=-20388.950 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=101.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3361.916 E(kin)=8459.323 temperature=500.432 | | Etotal =-11821.239 grad(E)=36.236 E(BOND)=3166.719 E(ANGL)=2607.793 | | E(DIHE)=1827.380 E(IMPR)=189.687 E(VDW )=581.238 E(ELEC)=-20310.827 | | E(HARM)=0.000 E(CDIH)=19.481 E(NCS )=0.000 E(NOE )=97.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.405 E(kin)=35.611 temperature=2.107 | | Etotal =38.108 grad(E)=0.131 E(BOND)=44.599 E(ANGL)=27.587 | | E(DIHE)=5.977 E(IMPR)=6.980 E(VDW )=27.238 E(ELEC)=62.901 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=15.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3650.126 E(kin)=8434.366 temperature=498.956 | | Etotal =-12084.491 grad(E)=36.155 E(BOND)=3194.857 E(ANGL)=2598.401 | | E(DIHE)=1852.171 E(IMPR)=183.408 E(VDW )=637.936 E(ELEC)=-20665.898 | | E(HARM)=0.000 E(CDIH)=21.086 E(NCS )=0.000 E(NOE )=93.547 | | 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 1000 steps ----------------------- | E(kin)+E(total)=567.179 E(kin)=76.472 temperature=4.524 | | Etotal =532.236 grad(E)=0.593 E(BOND)=84.264 E(ANGL)=93.725 | | E(DIHE)=19.193 E(IMPR)=13.802 E(VDW )=280.650 E(ELEC)=663.002 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=10.324 | | 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 718762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3349.927 E(kin)=8399.513 temperature=496.894 | | Etotal =-11749.440 grad(E)=36.216 E(BOND)=3130.379 E(ANGL)=2655.824 | | E(DIHE)=1845.827 E(IMPR)=185.612 E(VDW )=629.367 E(ELEC)=-20308.532 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=99.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.820 E(kin)=8445.721 temperature=499.627 | | Etotal =-11840.542 grad(E)=36.185 E(BOND)=3158.315 E(ANGL)=2600.968 | | E(DIHE)=1844.597 E(IMPR)=189.491 E(VDW )=643.925 E(ELEC)=-20388.697 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=90.210 | | 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)=16.587 E(kin)=44.285 temperature=2.620 | | Etotal =51.122 grad(E)=0.296 E(BOND)=55.760 E(ANGL)=52.736 | | E(DIHE)=7.573 E(IMPR)=8.141 E(VDW )=17.544 E(ELEC)=46.715 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=6.414 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3637.968 E(kin)=8434.906 temperature=498.988 | | Etotal =-12072.875 grad(E)=36.156 E(BOND)=3193.117 E(ANGL)=2598.524 | | E(DIHE)=1851.810 E(IMPR)=183.698 E(VDW )=638.222 E(ELEC)=-20652.698 | | E(HARM)=0.000 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=93.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=556.186 E(kin)=75.291 temperature=4.454 | | Etotal =522.120 grad(E)=0.582 E(BOND)=83.492 E(ANGL)=92.189 | | E(DIHE)=18.872 E(IMPR)=13.647 E(VDW )=273.916 E(ELEC)=649.791 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=10.196 | | 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 720284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3240.692 E(kin)=8457.741 temperature=500.338 | | Etotal =-11698.432 grad(E)=36.769 E(BOND)=3158.396 E(ANGL)=2627.037 | | E(DIHE)=1849.558 E(IMPR)=182.570 E(VDW )=444.331 E(ELEC)=-20073.559 | | E(HARM)=0.000 E(CDIH)=22.275 E(NCS )=0.000 E(NOE )=90.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3330.708 E(kin)=8441.140 temperature=499.356 | | Etotal =-11771.849 grad(E)=36.171 E(BOND)=3178.935 E(ANGL)=2604.745 | | E(DIHE)=1833.047 E(IMPR)=190.919 E(VDW )=518.889 E(ELEC)=-20209.095 | | E(HARM)=0.000 E(CDIH)=19.483 E(NCS )=0.000 E(NOE )=91.228 | | 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)=36.742 E(kin)=46.975 temperature=2.779 | | Etotal =64.691 grad(E)=0.294 E(BOND)=48.339 E(ANGL)=43.393 | | E(DIHE)=9.009 E(IMPR)=4.740 E(VDW )=67.523 E(ELEC)=107.864 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=5.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3624.002 E(kin)=8435.190 temperature=499.004 | | Etotal =-12059.192 grad(E)=36.157 E(BOND)=3192.472 E(ANGL)=2598.806 | | E(DIHE)=1850.957 E(IMPR)=184.026 E(VDW )=632.797 E(ELEC)=-20632.534 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=93.290 | | 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 1100 steps ----------------------- | E(kin)+E(total)=547.211 E(kin)=74.250 temperature=4.392 | | Etotal =514.140 grad(E)=0.572 E(BOND)=82.274 E(ANGL)=90.552 | | E(DIHE)=18.945 E(IMPR)=13.456 E(VDW )=269.156 E(ELEC)=641.953 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=10.045 | | 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 720698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3315.925 E(kin)=8349.215 temperature=493.918 | | Etotal =-11665.140 grad(E)=36.670 E(BOND)=3126.261 E(ANGL)=2691.205 | | E(DIHE)=1846.049 E(IMPR)=187.102 E(VDW )=514.661 E(ELEC)=-20129.375 | | E(HARM)=0.000 E(CDIH)=22.548 E(NCS )=0.000 E(NOE )=76.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3277.751 E(kin)=8459.609 temperature=500.449 | | Etotal =-11737.359 grad(E)=36.272 E(BOND)=3176.015 E(ANGL)=2606.658 | | E(DIHE)=1852.815 E(IMPR)=194.055 E(VDW )=471.356 E(ELEC)=-20143.658 | | E(HARM)=0.000 E(CDIH)=17.836 E(NCS )=0.000 E(NOE )=87.563 | | 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)=28.979 E(kin)=66.488 temperature=3.933 | | Etotal =70.021 grad(E)=0.364 E(BOND)=53.015 E(ANGL)=54.194 | | E(DIHE)=9.958 E(IMPR)=6.837 E(VDW )=22.204 E(ELEC)=41.160 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=10.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3608.947 E(kin)=8436.251 temperature=499.067 | | Etotal =-12045.199 grad(E)=36.162 E(BOND)=3191.757 E(ANGL)=2599.148 | | E(DIHE)=1851.038 E(IMPR)=184.462 E(VDW )=625.778 E(ELEC)=-20611.279 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=93.041 | | 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 1150 steps ----------------------- | E(kin)+E(total)=539.854 E(kin)=74.097 temperature=4.383 | | Etotal =507.314 grad(E)=0.565 E(BOND)=81.291 E(ANGL)=89.294 | | E(DIHE)=18.649 E(IMPR)=13.394 E(VDW )=265.331 E(ELEC)=635.766 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=10.142 | | 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 722156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3295.713 E(kin)=8450.464 temperature=499.908 | | Etotal =-11746.177 grad(E)=36.348 E(BOND)=3097.836 E(ANGL)=2669.947 | | E(DIHE)=1848.272 E(IMPR)=212.444 E(VDW )=540.531 E(ELEC)=-20223.125 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=89.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3276.069 E(kin)=8451.315 temperature=499.958 | | Etotal =-11727.383 grad(E)=36.333 E(BOND)=3181.620 E(ANGL)=2614.607 | | E(DIHE)=1837.015 E(IMPR)=184.983 E(VDW )=505.967 E(ELEC)=-20166.242 | | E(HARM)=0.000 E(CDIH)=22.741 E(NCS )=0.000 E(NOE )=91.926 | | 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)=16.780 E(kin)=46.437 temperature=2.747 | | Etotal =46.237 grad(E)=0.247 E(BOND)=49.838 E(ANGL)=48.700 | | E(DIHE)=8.549 E(IMPR)=10.547 E(VDW )=26.742 E(ELEC)=48.719 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=11.346 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3595.078 E(kin)=8436.879 temperature=499.104 | | Etotal =-12031.957 grad(E)=36.169 E(BOND)=3191.334 E(ANGL)=2599.792 | | E(DIHE)=1850.454 E(IMPR)=184.484 E(VDW )=620.786 E(ELEC)=-20592.736 | | E(HARM)=0.000 E(CDIH)=20.935 E(NCS )=0.000 E(NOE )=92.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=532.669 E(kin)=73.215 temperature=4.331 | | Etotal =500.766 grad(E)=0.557 E(BOND)=80.253 E(ANGL)=88.032 | | E(DIHE)=18.552 E(IMPR)=13.288 E(VDW )=260.902 E(ELEC)=628.780 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=10.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3315.639 E(kin)=8394.724 temperature=496.611 | | Etotal =-11710.363 grad(E)=36.342 E(BOND)=3178.472 E(ANGL)=2648.462 | | E(DIHE)=1835.206 E(IMPR)=187.560 E(VDW )=629.021 E(ELEC)=-20296.523 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=89.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3305.189 E(kin)=8452.570 temperature=500.033 | | Etotal =-11757.759 grad(E)=36.269 E(BOND)=3170.661 E(ANGL)=2596.889 | | E(DIHE)=1844.662 E(IMPR)=193.214 E(VDW )=566.256 E(ELEC)=-20243.735 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=93.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.242 E(kin)=46.295 temperature=2.739 | | Etotal =50.354 grad(E)=0.165 E(BOND)=60.039 E(ANGL)=40.070 | | E(DIHE)=9.449 E(IMPR)=8.660 E(VDW )=53.414 E(ELEC)=59.650 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3583.482 E(kin)=8437.507 temperature=499.141 | | Etotal =-12020.989 grad(E)=36.173 E(BOND)=3190.508 E(ANGL)=2599.676 | | E(DIHE)=1850.222 E(IMPR)=184.833 E(VDW )=618.605 E(ELEC)=-20578.776 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=93.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=525.021 E(kin)=72.397 temperature=4.283 | | Etotal =493.684 grad(E)=0.547 E(BOND)=79.646 E(ANGL)=86.626 | | E(DIHE)=18.311 E(IMPR)=13.245 E(VDW )=256.077 E(ELEC)=619.976 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=10.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3363.239 E(kin)=8499.816 temperature=502.827 | | Etotal =-11863.055 grad(E)=35.940 E(BOND)=3119.436 E(ANGL)=2579.129 | | E(DIHE)=1832.016 E(IMPR)=189.876 E(VDW )=398.451 E(ELEC)=-20108.212 | | E(HARM)=0.000 E(CDIH)=33.648 E(NCS )=0.000 E(NOE )=92.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3354.148 E(kin)=8460.597 temperature=500.507 | | Etotal =-11814.744 grad(E)=36.143 E(BOND)=3154.017 E(ANGL)=2590.308 | | E(DIHE)=1833.978 E(IMPR)=186.430 E(VDW )=535.094 E(ELEC)=-20225.455 | | E(HARM)=0.000 E(CDIH)=23.821 E(NCS )=0.000 E(NOE )=87.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.569 E(kin)=63.493 temperature=3.756 | | Etotal =72.157 grad(E)=0.245 E(BOND)=45.850 E(ANGL)=32.519 | | E(DIHE)=7.713 E(IMPR)=4.927 E(VDW )=65.221 E(ELEC)=105.475 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3574.661 E(kin)=8438.395 temperature=499.194 | | Etotal =-12013.056 grad(E)=36.172 E(BOND)=3189.104 E(ANGL)=2599.315 | | E(DIHE)=1849.597 E(IMPR)=184.894 E(VDW )=615.393 E(ELEC)=-20565.186 | | E(HARM)=0.000 E(CDIH)=21.024 E(NCS )=0.000 E(NOE )=92.802 | | 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 1300 steps ----------------------- | E(kin)+E(total)=516.796 E(kin)=72.211 temperature=4.272 | | Etotal =485.926 grad(E)=0.538 E(BOND)=78.928 E(ANGL)=85.202 | | E(DIHE)=18.287 E(IMPR)=13.028 E(VDW )=251.942 E(ELEC)=612.071 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3460.620 E(kin)=8443.474 temperature=499.494 | | Etotal =-11904.094 grad(E)=35.801 E(BOND)=3136.327 E(ANGL)=2546.102 | | E(DIHE)=1851.507 E(IMPR)=188.523 E(VDW )=585.776 E(ELEC)=-20330.650 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=100.183 | | 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)=-3378.696 E(kin)=8462.369 temperature=500.612 | | Etotal =-11841.064 grad(E)=36.072 E(BOND)=3146.432 E(ANGL)=2582.062 | | E(DIHE)=1845.666 E(IMPR)=186.884 E(VDW )=488.457 E(ELEC)=-20197.113 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=85.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.062 E(kin)=46.475 temperature=2.749 | | Etotal =64.526 grad(E)=0.276 E(BOND)=63.579 E(ANGL)=44.898 | | E(DIHE)=10.458 E(IMPR)=4.927 E(VDW )=39.961 E(ELEC)=65.503 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3567.403 E(kin)=8439.283 temperature=499.246 | | Etotal =-12006.686 grad(E)=36.168 E(BOND)=3187.524 E(ANGL)=2598.676 | | E(DIHE)=1849.452 E(IMPR)=184.968 E(VDW )=610.692 E(ELEC)=-20551.554 | | E(HARM)=0.000 E(CDIH)=21.021 E(NCS )=0.000 E(NOE )=92.536 | | 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 1350 steps ----------------------- | E(kin)+E(total)=508.536 E(kin)=71.567 temperature=4.234 | | Etotal =478.108 grad(E)=0.531 E(BOND)=78.826 E(ANGL)=84.118 | | E(DIHE)=18.073 E(IMPR)=12.825 E(VDW )=248.511 E(ELEC)=604.770 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3389.805 E(kin)=8518.121 temperature=503.910 | | Etotal =-11907.926 grad(E)=35.562 E(BOND)=3183.542 E(ANGL)=2512.439 | | E(DIHE)=1833.508 E(IMPR)=188.518 E(VDW )=569.718 E(ELEC)=-20316.894 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=103.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3414.455 E(kin)=8443.724 temperature=499.509 | | Etotal =-11858.180 grad(E)=36.012 E(BOND)=3154.835 E(ANGL)=2605.548 | | E(DIHE)=1847.081 E(IMPR)=190.776 E(VDW )=577.278 E(ELEC)=-20352.821 | | E(HARM)=0.000 E(CDIH)=22.488 E(NCS )=0.000 E(NOE )=96.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.312 E(kin)=44.850 temperature=2.653 | | Etotal =48.819 grad(E)=0.320 E(BOND)=52.062 E(ANGL)=42.273 | | E(DIHE)=3.635 E(IMPR)=5.428 E(VDW )=14.613 E(ELEC)=47.378 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3561.941 E(kin)=8439.441 temperature=499.256 | | Etotal =-12001.382 grad(E)=36.162 E(BOND)=3186.356 E(ANGL)=2598.922 | | E(DIHE)=1849.367 E(IMPR)=185.176 E(VDW )=609.498 E(ELEC)=-20544.456 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=92.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=500.195 E(kin)=70.791 temperature=4.188 | | Etotal =470.392 grad(E)=0.526 E(BOND)=78.264 E(ANGL)=82.998 | | E(DIHE)=17.766 E(IMPR)=12.681 E(VDW )=244.128 E(ELEC)=595.083 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3468.616 E(kin)=8443.513 temperature=499.497 | | Etotal =-11912.129 grad(E)=35.747 E(BOND)=3174.385 E(ANGL)=2586.393 | | E(DIHE)=1837.242 E(IMPR)=202.571 E(VDW )=548.995 E(ELEC)=-20368.386 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=87.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3430.459 E(kin)=8460.742 temperature=500.516 | | Etotal =-11891.201 grad(E)=35.937 E(BOND)=3137.451 E(ANGL)=2632.429 | | E(DIHE)=1838.274 E(IMPR)=198.877 E(VDW )=553.834 E(ELEC)=-20363.549 | | E(HARM)=0.000 E(CDIH)=19.539 E(NCS )=0.000 E(NOE )=91.944 | | 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)=29.265 E(kin)=54.561 temperature=3.228 | | Etotal =59.373 grad(E)=0.341 E(BOND)=55.446 E(ANGL)=49.705 | | E(DIHE)=11.692 E(IMPR)=5.867 E(VDW )=23.496 E(ELEC)=55.539 | | E(HARM)=0.000 E(CDIH)=5.321 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 1450 steps ----------------------------- | E(kin)+E(total)=-3557.407 E(kin)=8440.176 temperature=499.299 | | Etotal =-11997.583 grad(E)=36.155 E(BOND)=3184.670 E(ANGL)=2600.077 | | E(DIHE)=1848.984 E(IMPR)=185.648 E(VDW )=607.579 E(ELEC)=-20538.218 | | E(HARM)=0.000 E(CDIH)=21.020 E(NCS )=0.000 E(NOE )=92.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=492.111 E(kin)=70.401 temperature=4.165 | | Etotal =462.779 grad(E)=0.522 E(BOND)=78.100 E(ANGL)=82.302 | | E(DIHE)=17.708 E(IMPR)=12.756 E(VDW )=240.136 E(ELEC)=585.755 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=9.776 | | 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 728389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3306.538 E(kin)=8452.040 temperature=500.001 | | Etotal =-11758.578 grad(E)=36.610 E(BOND)=3126.221 E(ANGL)=2693.533 | | E(DIHE)=1854.232 E(IMPR)=205.504 E(VDW )=456.374 E(ELEC)=-20211.115 | | E(HARM)=0.000 E(CDIH)=24.196 E(NCS )=0.000 E(NOE )=92.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3368.617 E(kin)=8435.552 temperature=499.026 | | Etotal =-11804.169 grad(E)=36.052 E(BOND)=3152.511 E(ANGL)=2583.990 | | E(DIHE)=1834.329 E(IMPR)=201.181 E(VDW )=507.821 E(ELEC)=-20195.271 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=92.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.161 E(kin)=62.504 temperature=3.698 | | Etotal =92.493 grad(E)=0.458 E(BOND)=50.222 E(ANGL)=56.727 | | E(DIHE)=10.420 E(IMPR)=5.254 E(VDW )=28.963 E(ELEC)=54.199 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3551.114 E(kin)=8440.022 temperature=499.290 | | Etotal =-11991.136 grad(E)=36.151 E(BOND)=3183.598 E(ANGL)=2599.541 | | E(DIHE)=1848.496 E(IMPR)=186.166 E(VDW )=604.254 E(ELEC)=-20526.787 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=92.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=485.208 E(kin)=70.157 temperature=4.150 | | Etotal =456.635 grad(E)=0.521 E(BOND)=77.548 E(ANGL)=81.630 | | E(DIHE)=17.710 E(IMPR)=12.883 E(VDW )=236.837 E(ELEC)=579.275 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3231.926 E(kin)=8380.088 temperature=495.745 | | Etotal =-11612.014 grad(E)=36.666 E(BOND)=3220.696 E(ANGL)=2705.157 | | E(DIHE)=1874.422 E(IMPR)=196.835 E(VDW )=537.045 E(ELEC)=-20243.813 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=87.921 | | 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)=-3338.319 E(kin)=8441.626 temperature=499.385 | | Etotal =-11779.945 grad(E)=36.115 E(BOND)=3149.295 E(ANGL)=2606.210 | | E(DIHE)=1852.221 E(IMPR)=196.757 E(VDW )=501.425 E(ELEC)=-20195.490 | | E(HARM)=0.000 E(CDIH)=19.511 E(NCS )=0.000 E(NOE )=90.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.487 E(kin)=51.927 temperature=3.072 | | Etotal =74.568 grad(E)=0.297 E(BOND)=46.097 E(ANGL)=52.756 | | E(DIHE)=9.773 E(IMPR)=7.577 E(VDW )=20.784 E(ELEC)=28.936 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=9.645 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3544.250 E(kin)=8440.073 temperature=499.293 | | Etotal =-11984.323 grad(E)=36.150 E(BOND)=3182.491 E(ANGL)=2599.756 | | E(DIHE)=1848.616 E(IMPR)=186.507 E(VDW )=600.936 E(ELEC)=-20516.100 | | E(HARM)=0.000 E(CDIH)=20.900 E(NCS )=0.000 E(NOE )=92.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=478.858 E(kin)=69.644 temperature=4.120 | | Etotal =450.956 grad(E)=0.515 E(BOND)=76.974 E(ANGL)=80.868 | | E(DIHE)=17.523 E(IMPR)=12.883 E(VDW )=233.723 E(ELEC)=572.878 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3336.191 E(kin)=8482.134 temperature=501.781 | | Etotal =-11818.325 grad(E)=35.795 E(BOND)=3206.174 E(ANGL)=2544.237 | | E(DIHE)=1868.435 E(IMPR)=192.957 E(VDW )=510.489 E(ELEC)=-20259.322 | | E(HARM)=0.000 E(CDIH)=20.244 E(NCS )=0.000 E(NOE )=98.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3305.100 E(kin)=8464.886 temperature=500.761 | | Etotal =-11769.986 grad(E)=36.152 E(BOND)=3165.435 E(ANGL)=2601.902 | | E(DIHE)=1852.517 E(IMPR)=189.580 E(VDW )=579.543 E(ELEC)=-20271.046 | | E(HARM)=0.000 E(CDIH)=20.516 E(NCS )=0.000 E(NOE )=91.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.634 E(kin)=53.841 temperature=3.185 | | Etotal =65.907 grad(E)=0.352 E(BOND)=55.917 E(ANGL)=47.258 | | E(DIHE)=9.079 E(IMPR)=6.862 E(VDW )=50.446 E(ELEC)=53.286 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3536.776 E(kin)=8440.849 temperature=499.339 | | Etotal =-11977.625 grad(E)=36.150 E(BOND)=3181.958 E(ANGL)=2599.823 | | E(DIHE)=1848.738 E(IMPR)=186.604 E(VDW )=600.268 E(ELEC)=-20508.442 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=92.537 | | 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 1600 steps ----------------------- | E(kin)+E(total)=473.218 E(kin)=69.340 temperature=4.102 | | Etotal =445.570 grad(E)=0.511 E(BOND)=76.461 E(ANGL)=80.033 | | E(DIHE)=17.335 E(IMPR)=12.750 E(VDW )=230.245 E(ELEC)=565.544 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=9.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3340.609 E(kin)=8494.865 temperature=502.535 | | Etotal =-11835.474 grad(E)=35.479 E(BOND)=3118.770 E(ANGL)=2518.797 | | E(DIHE)=1867.155 E(IMPR)=196.605 E(VDW )=590.191 E(ELEC)=-20236.301 | | E(HARM)=0.000 E(CDIH)=22.217 E(NCS )=0.000 E(NOE )=87.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3344.320 E(kin)=8452.704 temperature=500.040 | | Etotal =-11797.024 grad(E)=36.024 E(BOND)=3147.079 E(ANGL)=2578.962 | | E(DIHE)=1872.115 E(IMPR)=190.104 E(VDW )=535.424 E(ELEC)=-20227.911 | | E(HARM)=0.000 E(CDIH)=20.109 E(NCS )=0.000 E(NOE )=87.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.819 E(kin)=48.783 temperature=2.886 | | Etotal =50.429 grad(E)=0.338 E(BOND)=38.668 E(ANGL)=42.758 | | E(DIHE)=11.374 E(IMPR)=5.786 E(VDW )=31.365 E(ELEC)=41.873 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=10.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3530.944 E(kin)=8441.208 temperature=499.360 | | Etotal =-11972.152 grad(E)=36.146 E(BOND)=3180.901 E(ANGL)=2599.191 | | E(DIHE)=1849.446 E(IMPR)=186.710 E(VDW )=598.303 E(ELEC)=-20499.941 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=92.372 | | 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 1650 steps ----------------------- | E(kin)+E(total)=467.162 E(kin)=68.837 temperature=4.072 | | Etotal =439.946 grad(E)=0.507 E(BOND)=75.830 E(ANGL)=79.242 | | E(DIHE)=17.646 E(IMPR)=12.609 E(VDW )=227.067 E(ELEC)=559.029 | | E(HARM)=0.000 E(CDIH)=5.450 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 727611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3233.194 E(kin)=8406.102 temperature=497.284 | | Etotal =-11639.296 grad(E)=36.083 E(BOND)=3235.881 E(ANGL)=2540.681 | | E(DIHE)=1870.589 E(IMPR)=185.781 E(VDW )=429.590 E(ELEC)=-20004.484 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=89.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.177 E(kin)=8438.081 temperature=499.175 | | Etotal =-11752.258 grad(E)=35.967 E(BOND)=3134.746 E(ANGL)=2590.086 | | E(DIHE)=1870.397 E(IMPR)=190.516 E(VDW )=482.701 E(ELEC)=-20134.027 | | E(HARM)=0.000 E(CDIH)=20.725 E(NCS )=0.000 E(NOE )=92.599 | | 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)=30.362 E(kin)=64.321 temperature=3.805 | | Etotal =76.288 grad(E)=0.418 E(BOND)=45.527 E(ANGL)=56.232 | | E(DIHE)=12.321 E(IMPR)=6.561 E(VDW )=52.920 E(ELEC)=85.352 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=12.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3524.569 E(kin)=8441.116 temperature=499.355 | | Etotal =-11965.685 grad(E)=36.141 E(BOND)=3179.544 E(ANGL)=2598.923 | | E(DIHE)=1850.063 E(IMPR)=186.822 E(VDW )=594.903 E(ELEC)=-20489.179 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=92.379 | | 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 1700 steps ----------------------- | E(kin)+E(total)=461.725 E(kin)=68.711 temperature=4.065 | | Etotal =435.214 grad(E)=0.505 E(BOND)=75.518 E(ANGL)=78.677 | | E(DIHE)=17.866 E(IMPR)=12.490 E(VDW )=224.738 E(ELEC)=554.399 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=9.830 | | 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 726076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3285.803 E(kin)=8419.608 temperature=498.083 | | Etotal =-11705.411 grad(E)=36.159 E(BOND)=3168.223 E(ANGL)=2525.803 | | E(DIHE)=1857.530 E(IMPR)=193.315 E(VDW )=516.098 E(ELEC)=-20063.906 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=80.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3327.701 E(kin)=8459.911 temperature=500.467 | | Etotal =-11787.612 grad(E)=35.862 E(BOND)=3135.490 E(ANGL)=2561.656 | | E(DIHE)=1847.480 E(IMPR)=188.359 E(VDW )=471.452 E(ELEC)=-20103.077 | | E(HARM)=0.000 E(CDIH)=19.480 E(NCS )=0.000 E(NOE )=91.548 | | 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)=43.875 E(kin)=52.698 temperature=3.117 | | Etotal =55.618 grad(E)=0.262 E(BOND)=49.959 E(ANGL)=50.990 | | E(DIHE)=11.956 E(IMPR)=4.659 E(VDW )=25.750 E(ELEC)=57.263 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3518.944 E(kin)=8441.653 temperature=499.387 | | Etotal =-11960.597 grad(E)=36.133 E(BOND)=3178.285 E(ANGL)=2597.859 | | E(DIHE)=1849.989 E(IMPR)=186.865 E(VDW )=591.376 E(ELEC)=-20478.147 | | E(HARM)=0.000 E(CDIH)=20.821 E(NCS )=0.000 E(NOE )=92.355 | | 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 1750 steps ----------------------- | E(kin)+E(total)=456.322 E(kin)=68.377 temperature=4.045 | | Etotal =430.079 grad(E)=0.502 E(BOND)=75.267 E(ANGL)=78.269 | | E(DIHE)=17.730 E(IMPR)=12.338 E(VDW )=222.499 E(ELEC)=550.280 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=9.735 | | 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 725318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3245.343 E(kin)=8468.617 temperature=500.982 | | Etotal =-11713.960 grad(E)=35.804 E(BOND)=3096.373 E(ANGL)=2629.560 | | E(DIHE)=1870.540 E(IMPR)=196.617 E(VDW )=506.591 E(ELEC)=-20113.349 | | E(HARM)=0.000 E(CDIH)=17.587 E(NCS )=0.000 E(NOE )=82.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3260.297 E(kin)=8447.769 temperature=499.749 | | Etotal =-11708.067 grad(E)=35.925 E(BOND)=3151.439 E(ANGL)=2573.477 | | E(DIHE)=1858.875 E(IMPR)=191.963 E(VDW )=502.383 E(ELEC)=-20092.248 | | E(HARM)=0.000 E(CDIH)=19.862 E(NCS )=0.000 E(NOE )=86.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.639 E(kin)=39.925 temperature=2.362 | | Etotal =49.211 grad(E)=0.211 E(BOND)=39.900 E(ANGL)=47.189 | | E(DIHE)=8.104 E(IMPR)=5.642 E(VDW )=43.577 E(ELEC)=64.578 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3511.759 E(kin)=8441.823 temperature=499.397 | | Etotal =-11953.582 grad(E)=36.127 E(BOND)=3177.539 E(ANGL)=2597.181 | | E(DIHE)=1850.236 E(IMPR)=187.007 E(VDW )=588.904 E(ELEC)=-20467.428 | | E(HARM)=0.000 E(CDIH)=20.795 E(NCS )=0.000 E(NOE )=92.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=451.976 E(kin)=67.756 temperature=4.008 | | Etotal =426.168 grad(E)=0.498 E(BOND)=74.642 E(ANGL)=77.677 | | E(DIHE)=17.595 E(IMPR)=12.231 E(VDW )=219.994 E(ELEC)=546.382 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3242.795 E(kin)=8471.242 temperature=501.137 | | Etotal =-11714.036 grad(E)=36.013 E(BOND)=3132.660 E(ANGL)=2626.884 | | E(DIHE)=1858.390 E(IMPR)=200.807 E(VDW )=563.262 E(ELEC)=-20186.172 | | E(HARM)=0.000 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=72.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3248.939 E(kin)=8452.635 temperature=500.036 | | Etotal =-11701.574 grad(E)=35.941 E(BOND)=3139.420 E(ANGL)=2623.905 | | E(DIHE)=1866.857 E(IMPR)=201.195 E(VDW )=556.134 E(ELEC)=-20195.649 | | E(HARM)=0.000 E(CDIH)=21.705 E(NCS )=0.000 E(NOE )=84.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.732 E(kin)=47.330 temperature=2.800 | | Etotal =46.236 grad(E)=0.195 E(BOND)=40.371 E(ANGL)=28.742 | | E(DIHE)=11.776 E(IMPR)=4.853 E(VDW )=51.934 E(ELEC)=39.605 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3504.656 E(kin)=8442.115 temperature=499.414 | | Etotal =-11946.771 grad(E)=36.122 E(BOND)=3176.509 E(ANGL)=2597.904 | | E(DIHE)=1850.685 E(IMPR)=187.391 E(VDW )=588.018 E(ELEC)=-20460.082 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=91.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=447.866 E(kin)=67.308 temperature=3.982 | | Etotal =422.420 grad(E)=0.493 E(BOND)=74.183 E(ANGL)=76.888 | | E(DIHE)=17.670 E(IMPR)=12.308 E(VDW )=217.234 E(ELEC)=540.787 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=9.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3111.510 E(kin)=8446.901 temperature=499.697 | | Etotal =-11558.411 grad(E)=35.967 E(BOND)=3079.021 E(ANGL)=2703.911 | | E(DIHE)=1865.502 E(IMPR)=201.609 E(VDW )=433.356 E(ELEC)=-19962.528 | | E(HARM)=0.000 E(CDIH)=27.022 E(NCS )=0.000 E(NOE )=93.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3236.321 E(kin)=8433.874 temperature=498.927 | | Etotal =-11670.195 grad(E)=35.944 E(BOND)=3131.152 E(ANGL)=2602.953 | | E(DIHE)=1856.353 E(IMPR)=209.964 E(VDW )=443.999 E(ELEC)=-20021.817 | | E(HARM)=0.000 E(CDIH)=20.645 E(NCS )=0.000 E(NOE )=86.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.374 E(kin)=46.136 temperature=2.729 | | Etotal =76.131 grad(E)=0.149 E(BOND)=32.011 E(ANGL)=40.705 | | E(DIHE)=8.799 E(IMPR)=7.428 E(VDW )=43.339 E(ELEC)=83.535 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=5.130 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3497.595 E(kin)=8441.898 temperature=499.401 | | Etotal =-11939.493 grad(E)=36.118 E(BOND)=3175.316 E(ANGL)=2598.036 | | E(DIHE)=1850.834 E(IMPR)=187.985 E(VDW )=584.228 E(ELEC)=-20448.549 | | E(HARM)=0.000 E(CDIH)=20.815 E(NCS )=0.000 E(NOE )=91.843 | | 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 1900 steps ----------------------- | E(kin)+E(total)=444.080 E(kin)=66.850 temperature=3.955 | | Etotal =419.351 grad(E)=0.488 E(BOND)=73.743 E(ANGL)=76.161 | | E(DIHE)=17.518 E(IMPR)=12.728 E(VDW )=215.707 E(ELEC)=538.386 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=9.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3220.820 E(kin)=8430.823 temperature=498.746 | | Etotal =-11651.642 grad(E)=35.877 E(BOND)=3110.063 E(ANGL)=2634.463 | | E(DIHE)=1841.536 E(IMPR)=177.965 E(VDW )=433.723 E(ELEC)=-19957.165 | | E(HARM)=0.000 E(CDIH)=28.329 E(NCS )=0.000 E(NOE )=79.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3148.744 E(kin)=8466.309 temperature=500.845 | | Etotal =-11615.052 grad(E)=35.977 E(BOND)=3146.084 E(ANGL)=2629.671 | | E(DIHE)=1849.910 E(IMPR)=189.051 E(VDW )=416.626 E(ELEC)=-19955.581 | | E(HARM)=0.000 E(CDIH)=20.963 E(NCS )=0.000 E(NOE )=88.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.782 E(kin)=47.349 temperature=2.801 | | Etotal =56.098 grad(E)=0.155 E(BOND)=41.239 E(ANGL)=31.486 | | E(DIHE)=10.522 E(IMPR)=6.597 E(VDW )=18.984 E(ELEC)=23.463 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=7.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3488.650 E(kin)=8442.524 temperature=499.438 | | Etotal =-11931.174 grad(E)=36.114 E(BOND)=3174.566 E(ANGL)=2598.848 | | E(DIHE)=1850.810 E(IMPR)=188.012 E(VDW )=579.931 E(ELEC)=-20435.909 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=91.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=441.835 E(kin)=66.533 temperature=3.936 | | Etotal =417.201 grad(E)=0.482 E(BOND)=73.236 E(ANGL)=75.512 | | E(DIHE)=17.374 E(IMPR)=12.609 E(VDW )=214.587 E(ELEC)=537.134 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=9.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3169.881 E(kin)=8424.460 temperature=498.370 | | Etotal =-11594.342 grad(E)=35.896 E(BOND)=3064.525 E(ANGL)=2684.579 | | E(DIHE)=1845.093 E(IMPR)=193.224 E(VDW )=515.790 E(ELEC)=-20016.642 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=102.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3182.880 E(kin)=8445.401 temperature=499.608 | | Etotal =-11628.281 grad(E)=35.872 E(BOND)=3129.886 E(ANGL)=2615.091 | | E(DIHE)=1847.658 E(IMPR)=191.983 E(VDW )=508.339 E(ELEC)=-20037.692 | | E(HARM)=0.000 E(CDIH)=24.004 E(NCS )=0.000 E(NOE )=92.451 | | 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)=24.019 E(kin)=43.947 temperature=2.600 | | Etotal =44.443 grad(E)=0.136 E(BOND)=52.095 E(ANGL)=36.926 | | E(DIHE)=7.521 E(IMPR)=8.628 E(VDW )=28.761 E(ELEC)=52.126 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3481.006 E(kin)=8442.596 temperature=499.442 | | Etotal =-11923.602 grad(E)=36.108 E(BOND)=3173.449 E(ANGL)=2599.254 | | E(DIHE)=1850.732 E(IMPR)=188.111 E(VDW )=578.141 E(ELEC)=-20425.953 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=91.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=438.898 E(kin)=66.064 temperature=3.908 | | Etotal =414.718 grad(E)=0.478 E(BOND)=73.116 E(ANGL)=74.834 | | E(DIHE)=17.204 E(IMPR)=12.540 E(VDW )=212.231 E(ELEC)=534.072 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : -0.00030 0.00167 -0.00202 ang. mom. [amu A/ps] :-156035.87423 -76520.62437 -35441.84984 kin. ener. [Kcal/mol] : 0.00237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 719231 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)=-269.796 E(kin)=8464.350 temperature=500.729 | | Etotal =-8734.146 grad(E)=46.185 E(BOND)=4549.949 E(ANGL)=2751.999 | | E(DIHE)=3075.154 E(IMPR)=270.514 E(VDW )=515.790 E(ELEC)=-20016.642 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=102.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1849.707 E(kin)=8420.243 temperature=498.120 | | Etotal =-10269.950 grad(E)=40.474 E(BOND)=3276.133 E(ANGL)=2558.186 | | E(DIHE)=2943.213 E(IMPR)=239.294 E(VDW )=391.638 E(ELEC)=-19793.622 | | E(HARM)=0.000 E(CDIH)=20.091 E(NCS )=0.000 E(NOE )=95.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.185 E(kin)=8634.820 temperature=510.814 | | Etotal =-10190.005 grad(E)=40.127 E(BOND)=3331.588 E(ANGL)=2538.846 | | E(DIHE)=2975.019 E(IMPR)=246.565 E(VDW )=480.384 E(ELEC)=-19888.378 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=104.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=377.923 E(kin)=301.110 temperature=17.813 | | Etotal =230.320 grad(E)=1.368 E(BOND)=168.695 E(ANGL)=95.723 | | E(DIHE)=30.802 E(IMPR)=11.402 E(VDW )=34.348 E(ELEC)=54.665 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1906.889 E(kin)=8426.793 temperature=498.508 | | Etotal =-10333.682 grad(E)=39.924 E(BOND)=3192.322 E(ANGL)=2609.440 | | E(DIHE)=2930.180 E(IMPR)=220.897 E(VDW )=547.245 E(ELEC)=-19946.850 | | E(HARM)=0.000 E(CDIH)=19.316 E(NCS )=0.000 E(NOE )=93.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1914.584 E(kin)=8459.795 temperature=500.460 | | Etotal =-10374.380 grad(E)=39.544 E(BOND)=3240.386 E(ANGL)=2503.151 | | E(DIHE)=2948.976 E(IMPR)=225.668 E(VDW )=461.930 E(ELEC)=-19874.801 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=99.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.107 E(kin)=95.781 temperature=5.666 | | Etotal =91.016 grad(E)=0.444 E(BOND)=68.294 E(ANGL)=41.082 | | E(DIHE)=11.586 E(IMPR)=7.650 E(VDW )=57.555 E(ELEC)=60.726 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1734.885 E(kin)=8547.308 temperature=505.637 | | Etotal =-10282.193 grad(E)=39.835 E(BOND)=3285.987 E(ANGL)=2520.999 | | E(DIHE)=2961.997 E(IMPR)=236.116 E(VDW )=471.157 E(ELEC)=-19881.590 | | E(HARM)=0.000 E(CDIH)=21.375 E(NCS )=0.000 E(NOE )=101.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=322.287 E(kin)=239.956 temperature=14.195 | | Etotal =197.899 grad(E)=1.058 E(BOND)=136.530 E(ANGL)=75.788 | | E(DIHE)=26.665 E(IMPR)=14.263 E(VDW )=48.284 E(ELEC)=58.173 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2029.951 E(kin)=8514.446 temperature=503.693 | | Etotal =-10544.396 grad(E)=39.820 E(BOND)=3125.074 E(ANGL)=2507.539 | | E(DIHE)=2934.737 E(IMPR)=233.826 E(VDW )=595.934 E(ELEC)=-20067.246 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=108.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.998 E(kin)=8470.686 temperature=501.104 | | Etotal =-10404.684 grad(E)=39.505 E(BOND)=3230.385 E(ANGL)=2492.896 | | E(DIHE)=2923.919 E(IMPR)=231.904 E(VDW )=599.540 E(ELEC)=-20006.541 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=102.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.836 E(kin)=81.007 temperature=4.792 | | Etotal =100.193 grad(E)=0.314 E(BOND)=73.227 E(ANGL)=43.677 | | E(DIHE)=13.886 E(IMPR)=5.847 E(VDW )=36.508 E(ELEC)=41.591 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=4.908 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1801.256 E(kin)=8521.767 temperature=504.126 | | Etotal =-10323.023 grad(E)=39.725 E(BOND)=3267.453 E(ANGL)=2511.631 | | E(DIHE)=2949.305 E(IMPR)=234.712 E(VDW )=513.951 E(ELEC)=-19923.240 | | E(HARM)=0.000 E(CDIH)=21.068 E(NCS )=0.000 E(NOE )=102.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=280.984 E(kin)=204.641 temperature=12.106 | | Etotal =181.080 grad(E)=0.896 E(BOND)=122.071 E(ANGL)=68.122 | | E(DIHE)=29.335 E(IMPR)=12.287 E(VDW )=75.241 E(ELEC)=79.386 | | E(HARM)=0.000 E(CDIH)=6.137 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 | ------------------------------------------------------------------------------- NBONDS: found 718431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2053.901 E(kin)=8441.721 temperature=499.391 | | Etotal =-10495.622 grad(E)=39.475 E(BOND)=3161.705 E(ANGL)=2524.922 | | E(DIHE)=2899.683 E(IMPR)=236.660 E(VDW )=476.315 E(ELEC)=-19912.012 | | E(HARM)=0.000 E(CDIH)=28.018 E(NCS )=0.000 E(NOE )=89.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.129 E(kin)=8452.407 temperature=500.023 | | Etotal =-10505.536 grad(E)=39.364 E(BOND)=3201.908 E(ANGL)=2495.813 | | E(DIHE)=2921.034 E(IMPR)=233.788 E(VDW )=539.340 E(ELEC)=-20017.103 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=99.198 | | 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)=21.317 E(kin)=71.987 temperature=4.259 | | Etotal =72.342 grad(E)=0.353 E(BOND)=66.326 E(ANGL)=43.284 | | E(DIHE)=20.570 E(IMPR)=7.238 E(VDW )=37.445 E(ELEC)=73.274 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1864.224 E(kin)=8504.427 temperature=503.100 | | Etotal =-10368.651 grad(E)=39.635 E(BOND)=3251.067 E(ANGL)=2507.677 | | E(DIHE)=2942.237 E(IMPR)=234.481 E(VDW )=520.299 E(ELEC)=-19946.706 | | E(HARM)=0.000 E(CDIH)=20.922 E(NCS )=0.000 E(NOE )=101.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=266.875 E(kin)=183.320 temperature=10.845 | | Etotal =179.295 grad(E)=0.811 E(BOND)=114.374 E(ANGL)=63.212 | | E(DIHE)=30.017 E(IMPR)=11.246 E(VDW )=68.683 E(ELEC)=87.868 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=6.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : -0.01458 -0.02923 0.01210 ang. mom. [amu A/ps] : 125588.49545-455508.83911-203369.49730 kin. ener. [Kcal/mol] : 0.41118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2448.383 E(kin)=7958.688 temperature=470.816 | | Etotal =-10407.071 grad(E)=38.755 E(BOND)=3088.092 E(ANGL)=2592.422 | | E(DIHE)=2899.683 E(IMPR)=331.325 E(VDW )=476.315 E(ELEC)=-19912.012 | | E(HARM)=0.000 E(CDIH)=28.018 E(NCS )=0.000 E(NOE )=89.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2797.871 E(kin)=7971.227 temperature=471.557 | | Etotal =-10769.098 grad(E)=36.875 E(BOND)=2766.523 E(ANGL)=2418.172 | | E(DIHE)=2942.486 E(IMPR)=269.255 E(VDW )=519.192 E(ELEC)=-19809.054 | | E(HARM)=0.000 E(CDIH)=27.152 E(NCS )=0.000 E(NOE )=97.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.950 E(kin)=8069.246 temperature=477.356 | | Etotal =-10790.196 grad(E)=36.531 E(BOND)=2848.112 E(ANGL)=2355.300 | | E(DIHE)=2922.487 E(IMPR)=282.210 E(VDW )=480.913 E(ELEC)=-19798.604 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=99.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.902 E(kin)=93.740 temperature=5.545 | | Etotal =83.276 grad(E)=0.576 E(BOND)=72.013 E(ANGL)=60.858 | | E(DIHE)=10.944 E(IMPR)=21.390 E(VDW )=25.779 E(ELEC)=64.085 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2730.375 E(kin)=7902.962 temperature=467.519 | | Etotal =-10633.337 grad(E)=36.953 E(BOND)=2814.989 E(ANGL)=2483.418 | | E(DIHE)=2934.325 E(IMPR)=260.402 E(VDW )=407.785 E(ELEC)=-19636.943 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=86.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2778.689 E(kin)=8019.712 temperature=474.426 | | Etotal =-10798.401 grad(E)=36.417 E(BOND)=2827.394 E(ANGL)=2336.916 | | E(DIHE)=2933.731 E(IMPR)=266.816 E(VDW )=454.750 E(ELEC)=-19739.461 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=104.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.824 E(kin)=52.236 temperature=3.090 | | Etotal =60.229 grad(E)=0.345 E(BOND)=42.841 E(ANGL)=48.476 | | E(DIHE)=20.947 E(IMPR)=3.652 E(VDW )=43.771 E(ELEC)=71.078 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=11.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2749.819 E(kin)=8044.479 temperature=475.891 | | Etotal =-10794.298 grad(E)=36.474 E(BOND)=2837.753 E(ANGL)=2346.108 | | E(DIHE)=2928.109 E(IMPR)=274.513 E(VDW )=467.832 E(ELEC)=-19769.033 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=102.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=62.264 E(kin)=79.820 temperature=4.722 | | Etotal =72.787 grad(E)=0.478 E(BOND)=60.149 E(ANGL)=55.779 | | E(DIHE)=17.632 E(IMPR)=17.166 E(VDW )=38.228 E(ELEC)=73.851 | | E(HARM)=0.000 E(CDIH)=4.800 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 | ------------------------------------------------------------------------------- NBONDS: found 715759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2688.871 E(kin)=7992.076 temperature=472.791 | | Etotal =-10680.948 grad(E)=36.816 E(BOND)=2754.416 E(ANGL)=2363.855 | | E(DIHE)=2932.654 E(IMPR)=259.996 E(VDW )=410.804 E(ELEC)=-19508.810 | | E(HARM)=0.000 E(CDIH)=23.927 E(NCS )=0.000 E(NOE )=82.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.515 E(kin)=8028.053 temperature=474.919 | | Etotal =-10755.567 grad(E)=36.389 E(BOND)=2817.137 E(ANGL)=2322.513 | | E(DIHE)=2914.861 E(IMPR)=274.802 E(VDW )=400.212 E(ELEC)=-19598.754 | | E(HARM)=0.000 E(CDIH)=21.478 E(NCS )=0.000 E(NOE )=92.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.133 E(kin)=80.039 temperature=4.735 | | Etotal =87.365 grad(E)=0.473 E(BOND)=52.311 E(ANGL)=56.826 | | E(DIHE)=11.423 E(IMPR)=10.884 E(VDW )=18.963 E(ELEC)=56.684 | | E(HARM)=0.000 E(CDIH)=4.346 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2742.384 E(kin)=8039.004 temperature=475.567 | | Etotal =-10781.388 grad(E)=36.446 E(BOND)=2830.881 E(ANGL)=2338.243 | | E(DIHE)=2923.693 E(IMPR)=274.609 E(VDW )=445.292 E(ELEC)=-19712.273 | | E(HARM)=0.000 E(CDIH)=19.396 E(NCS )=0.000 E(NOE )=98.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=56.617 E(kin)=80.268 temperature=4.748 | | Etotal =80.060 grad(E)=0.478 E(BOND)=58.469 E(ANGL)=57.222 | | E(DIHE)=17.022 E(IMPR)=15.361 E(VDW )=45.937 E(ELEC)=105.595 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=10.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2555.108 E(kin)=8045.360 temperature=475.943 | | Etotal =-10600.468 grad(E)=36.369 E(BOND)=2740.586 E(ANGL)=2405.559 | | E(DIHE)=2923.621 E(IMPR)=270.854 E(VDW )=326.037 E(ELEC)=-19401.757 | | E(HARM)=0.000 E(CDIH)=27.937 E(NCS )=0.000 E(NOE )=106.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.790 E(kin)=8012.452 temperature=473.996 | | Etotal =-10626.241 grad(E)=36.475 E(BOND)=2820.274 E(ANGL)=2367.975 | | E(DIHE)=2913.840 E(IMPR)=272.727 E(VDW )=375.118 E(ELEC)=-19497.105 | | E(HARM)=0.000 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=99.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.064 E(kin)=63.366 temperature=3.749 | | Etotal =75.605 grad(E)=0.392 E(BOND)=47.350 E(ANGL)=51.867 | | E(DIHE)=9.450 E(IMPR)=8.624 E(VDW )=26.701 E(ELEC)=43.998 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2710.236 E(kin)=8032.366 temperature=475.174 | | Etotal =-10742.601 grad(E)=36.453 E(BOND)=2828.229 E(ANGL)=2345.676 | | E(DIHE)=2921.230 E(IMPR)=274.139 E(VDW )=427.748 E(ELEC)=-19658.481 | | E(HARM)=0.000 E(CDIH)=19.813 E(NCS )=0.000 E(NOE )=99.045 | | 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 200 steps ----------------------- | E(kin)+E(total)=78.145 E(kin)=77.254 temperature=4.570 | | Etotal =103.679 grad(E)=0.458 E(BOND)=56.085 E(ANGL)=57.394 | | E(DIHE)=16.058 E(IMPR)=14.008 E(VDW )=51.809 E(ELEC)=132.391 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=10.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.07856 -0.00345 0.03182 ang. mom. [amu A/ps] : 557465.49853 -79523.83305 35382.03919 kin. ener. [Kcal/mol] : 2.43838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2997.294 E(kin)=7481.062 temperature=442.561 | | Etotal =-10478.356 grad(E)=35.948 E(BOND)=2689.165 E(ANGL)=2470.750 | | E(DIHE)=2923.621 E(IMPR)=379.196 E(VDW )=326.037 E(ELEC)=-19401.757 | | E(HARM)=0.000 E(CDIH)=27.937 E(NCS )=0.000 E(NOE )=106.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3357.696 E(kin)=7576.818 temperature=448.225 | | Etotal =-10934.513 grad(E)=34.964 E(BOND)=2578.901 E(ANGL)=2253.671 | | E(DIHE)=2889.191 E(IMPR)=297.088 E(VDW )=455.001 E(ELEC)=-19523.051 | | E(HARM)=0.000 E(CDIH)=21.072 E(NCS )=0.000 E(NOE )=93.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3251.410 E(kin)=7652.428 temperature=452.698 | | Etotal =-10903.838 grad(E)=34.747 E(BOND)=2625.399 E(ANGL)=2254.914 | | E(DIHE)=2911.793 E(IMPR)=308.485 E(VDW )=389.644 E(ELEC)=-19513.392 | | E(HARM)=0.000 E(CDIH)=20.797 E(NCS )=0.000 E(NOE )=98.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.983 E(kin)=68.179 temperature=4.033 | | Etotal =95.593 grad(E)=0.403 E(BOND)=48.161 E(ANGL)=53.841 | | E(DIHE)=13.245 E(IMPR)=17.244 E(VDW )=59.198 E(ELEC)=70.504 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=9.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3440.077 E(kin)=7548.640 temperature=446.558 | | Etotal =-10988.716 grad(E)=34.889 E(BOND)=2604.700 E(ANGL)=2238.475 | | E(DIHE)=2902.052 E(IMPR)=304.804 E(VDW )=418.798 E(ELEC)=-19564.981 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=88.667 | | 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)=-3465.507 E(kin)=7615.560 temperature=450.517 | | Etotal =-11081.067 grad(E)=34.474 E(BOND)=2602.196 E(ANGL)=2205.042 | | E(DIHE)=2900.636 E(IMPR)=301.285 E(VDW )=393.390 E(ELEC)=-19594.784 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=94.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.766 E(kin)=44.693 temperature=2.644 | | Etotal =56.767 grad(E)=0.216 E(BOND)=36.353 E(ANGL)=28.238 | | E(DIHE)=13.009 E(IMPR)=11.930 E(VDW )=17.010 E(ELEC)=46.353 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3358.459 E(kin)=7633.994 temperature=451.608 | | Etotal =-10992.453 grad(E)=34.610 E(BOND)=2613.797 E(ANGL)=2229.978 | | E(DIHE)=2906.214 E(IMPR)=304.885 E(VDW )=391.517 E(ELEC)=-19554.088 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=96.325 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.877 E(kin)=60.520 temperature=3.580 | | Etotal =118.460 grad(E)=0.350 E(BOND)=44.217 E(ANGL)=49.698 | | E(DIHE)=14.263 E(IMPR)=15.258 E(VDW )=43.594 E(ELEC)=72.221 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3420.365 E(kin)=7573.386 temperature=448.022 | | Etotal =-10993.750 grad(E)=34.697 E(BOND)=2574.978 E(ANGL)=2263.117 | | E(DIHE)=2903.176 E(IMPR)=316.698 E(VDW )=382.827 E(ELEC)=-19552.901 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=103.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3405.875 E(kin)=7605.477 temperature=449.921 | | Etotal =-11011.352 grad(E)=34.496 E(BOND)=2602.718 E(ANGL)=2218.567 | | E(DIHE)=2906.995 E(IMPR)=294.012 E(VDW )=466.417 E(ELEC)=-19611.196 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=95.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.758 E(kin)=46.614 temperature=2.758 | | Etotal =54.067 grad(E)=0.294 E(BOND)=50.741 E(ANGL)=34.239 | | E(DIHE)=12.596 E(IMPR)=11.987 E(VDW )=62.258 E(ELEC)=61.018 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3374.264 E(kin)=7624.488 temperature=451.045 | | Etotal =-10998.753 grad(E)=34.572 E(BOND)=2610.104 E(ANGL)=2226.174 | | E(DIHE)=2906.474 E(IMPR)=301.260 E(VDW )=416.484 E(ELEC)=-19573.124 | | E(HARM)=0.000 E(CDIH)=17.666 E(NCS )=0.000 E(NOE )=96.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.139 E(kin)=57.852 temperature=3.422 | | Etotal =102.025 grad(E)=0.337 E(BOND)=46.786 E(ANGL)=45.457 | | E(DIHE)=13.735 E(IMPR)=15.145 E(VDW )=61.690 E(ELEC)=73.777 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3526.961 E(kin)=7608.724 temperature=450.113 | | Etotal =-11135.685 grad(E)=34.458 E(BOND)=2615.011 E(ANGL)=2203.955 | | E(DIHE)=2925.473 E(IMPR)=309.153 E(VDW )=489.832 E(ELEC)=-19787.519 | | E(HARM)=0.000 E(CDIH)=23.537 E(NCS )=0.000 E(NOE )=84.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3461.394 E(kin)=7620.945 temperature=450.836 | | Etotal =-11082.340 grad(E)=34.411 E(BOND)=2600.651 E(ANGL)=2221.922 | | E(DIHE)=2903.259 E(IMPR)=307.028 E(VDW )=469.865 E(ELEC)=-19705.132 | | E(HARM)=0.000 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=103.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.553 E(kin)=45.031 temperature=2.664 | | Etotal =58.681 grad(E)=0.249 E(BOND)=38.821 E(ANGL)=28.708 | | E(DIHE)=8.544 E(IMPR)=11.509 E(VDW )=30.492 E(ELEC)=57.335 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3396.047 E(kin)=7623.603 temperature=450.993 | | Etotal =-11019.649 grad(E)=34.532 E(BOND)=2607.741 E(ANGL)=2225.111 | | E(DIHE)=2905.671 E(IMPR)=302.702 E(VDW )=429.829 E(ELEC)=-19606.126 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=97.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.884 E(kin)=54.949 temperature=3.251 | | Etotal =99.888 grad(E)=0.325 E(BOND)=45.113 E(ANGL)=41.942 | | E(DIHE)=12.715 E(IMPR)=14.539 E(VDW )=60.174 E(ELEC)=90.396 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=9.395 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00600 0.01161 -0.02058 ang. mom. [amu A/ps] : 339825.91981 -84362.78214 -87618.48640 kin. ener. [Kcal/mol] : 0.20147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3701.958 E(kin)=7296.994 temperature=431.672 | | Etotal =-10998.952 grad(E)=34.093 E(BOND)=2564.977 E(ANGL)=2267.060 | | E(DIHE)=2925.473 E(IMPR)=432.814 E(VDW )=489.832 E(ELEC)=-19787.519 | | E(HARM)=0.000 E(CDIH)=23.537 E(NCS )=0.000 E(NOE )=84.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4254.950 E(kin)=7190.737 temperature=425.386 | | Etotal =-11445.688 grad(E)=32.717 E(BOND)=2404.124 E(ANGL)=2057.276 | | E(DIHE)=2896.175 E(IMPR)=306.702 E(VDW )=485.579 E(ELEC)=-19708.513 | | E(HARM)=0.000 E(CDIH)=9.115 E(NCS )=0.000 E(NOE )=103.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4114.183 E(kin)=7248.853 temperature=428.824 | | Etotal =-11363.036 grad(E)=33.070 E(BOND)=2482.275 E(ANGL)=2061.350 | | E(DIHE)=2906.307 E(IMPR)=350.237 E(VDW )=515.487 E(ELEC)=-19792.982 | | E(HARM)=0.000 E(CDIH)=16.501 E(NCS )=0.000 E(NOE )=97.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.278 E(kin)=79.541 temperature=4.705 | | Etotal =120.898 grad(E)=0.420 E(BOND)=66.059 E(ANGL)=70.416 | | E(DIHE)=13.925 E(IMPR)=29.380 E(VDW )=34.450 E(ELEC)=59.241 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=10.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4292.843 E(kin)=7178.063 temperature=424.636 | | Etotal =-11470.906 grad(E)=32.383 E(BOND)=2457.766 E(ANGL)=2014.354 | | E(DIHE)=2903.081 E(IMPR)=299.711 E(VDW )=391.361 E(ELEC)=-19650.126 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=99.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4261.658 E(kin)=7186.915 temperature=425.160 | | Etotal =-11448.572 grad(E)=32.931 E(BOND)=2461.167 E(ANGL)=2043.764 | | E(DIHE)=2901.282 E(IMPR)=313.684 E(VDW )=452.217 E(ELEC)=-19731.341 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=94.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.659 E(kin)=64.409 temperature=3.810 | | Etotal =75.343 grad(E)=0.475 E(BOND)=61.365 E(ANGL)=42.684 | | E(DIHE)=7.678 E(IMPR)=8.455 E(VDW )=50.301 E(ELEC)=50.674 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=5.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4187.920 E(kin)=7217.884 temperature=426.992 | | Etotal =-11405.804 grad(E)=33.001 E(BOND)=2471.721 E(ANGL)=2052.557 | | E(DIHE)=2903.794 E(IMPR)=331.961 E(VDW )=483.852 E(ELEC)=-19762.161 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=95.907 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.110 E(kin)=78.719 temperature=4.657 | | Etotal =109.433 grad(E)=0.453 E(BOND)=64.623 E(ANGL)=58.885 | | E(DIHE)=11.521 E(IMPR)=28.308 E(VDW )=53.472 E(ELEC)=63.155 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=8.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4438.186 E(kin)=7219.635 temperature=427.095 | | Etotal =-11657.821 grad(E)=32.601 E(BOND)=2393.051 E(ANGL)=2016.535 | | E(DIHE)=2881.516 E(IMPR)=297.236 E(VDW )=461.625 E(ELEC)=-19816.304 | | E(HARM)=0.000 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=90.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4310.610 E(kin)=7204.861 temperature=426.221 | | Etotal =-11515.471 grad(E)=32.879 E(BOND)=2455.035 E(ANGL)=2047.290 | | E(DIHE)=2894.004 E(IMPR)=315.391 E(VDW )=428.810 E(ELEC)=-19769.751 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=94.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.723 E(kin)=53.213 temperature=3.148 | | Etotal =83.018 grad(E)=0.336 E(BOND)=51.481 E(ANGL)=34.503 | | E(DIHE)=11.188 E(IMPR)=14.501 E(VDW )=49.497 E(ELEC)=90.213 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=7.939 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4228.817 E(kin)=7213.543 temperature=426.735 | | Etotal =-11442.360 grad(E)=32.960 E(BOND)=2466.159 E(ANGL)=2050.801 | | E(DIHE)=2900.531 E(IMPR)=326.437 E(VDW )=465.505 E(ELEC)=-19764.691 | | E(HARM)=0.000 E(CDIH)=17.516 E(NCS )=0.000 E(NOE )=95.383 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.653 E(kin)=71.503 temperature=4.230 | | Etotal =113.814 grad(E)=0.422 E(BOND)=61.069 E(ANGL)=52.102 | | E(DIHE)=12.309 E(IMPR)=25.794 E(VDW )=58.276 E(ELEC)=73.380 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4420.546 E(kin)=7271.972 temperature=430.191 | | Etotal =-11692.518 grad(E)=32.680 E(BOND)=2366.881 E(ANGL)=2019.042 | | E(DIHE)=2895.109 E(IMPR)=321.464 E(VDW )=494.366 E(ELEC)=-19894.492 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=87.570 | | 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)=-4373.108 E(kin)=7183.724 temperature=424.971 | | Etotal =-11556.831 grad(E)=32.813 E(BOND)=2445.807 E(ANGL)=2040.275 | | E(DIHE)=2896.475 E(IMPR)=312.722 E(VDW )=484.308 E(ELEC)=-19852.818 | | E(HARM)=0.000 E(CDIH)=18.359 E(NCS )=0.000 E(NOE )=98.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.122 E(kin)=49.189 temperature=2.910 | | Etotal =56.901 grad(E)=0.175 E(BOND)=50.751 E(ANGL)=27.998 | | E(DIHE)=9.021 E(IMPR)=14.205 E(VDW )=18.295 E(ELEC)=32.764 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=7.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4264.890 E(kin)=7206.088 temperature=426.294 | | Etotal =-11470.978 grad(E)=32.923 E(BOND)=2461.071 E(ANGL)=2048.170 | | E(DIHE)=2899.517 E(IMPR)=323.008 E(VDW )=470.205 E(ELEC)=-19786.723 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=96.048 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.579 E(kin)=67.869 temperature=4.015 | | Etotal =113.937 grad(E)=0.381 E(BOND)=59.318 E(ANGL)=47.463 | | E(DIHE)=11.708 E(IMPR)=24.181 E(VDW )=51.933 E(ELEC)=75.915 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=8.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : -0.08657 -0.02397 -0.03206 ang. mom. [amu A/ps] : 144918.34957-241325.52647 215619.37468 kin. ener. [Kcal/mol] : 3.08242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4769.594 E(kin)=6783.240 temperature=401.279 | | Etotal =-11552.835 grad(E)=32.426 E(BOND)=2323.903 E(ANGL)=2073.117 | | E(DIHE)=2895.109 E(IMPR)=450.049 E(VDW )=494.366 E(ELEC)=-19894.492 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=87.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5153.191 E(kin)=6849.348 temperature=405.190 | | Etotal =-12002.540 grad(E)=31.684 E(BOND)=2246.885 E(ANGL)=1887.140 | | E(DIHE)=2918.247 E(IMPR)=329.146 E(VDW )=473.101 E(ELEC)=-19963.393 | | E(HARM)=0.000 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=88.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4980.960 E(kin)=6810.879 temperature=402.914 | | Etotal =-11791.839 grad(E)=31.909 E(BOND)=2312.523 E(ANGL)=1962.549 | | E(DIHE)=2892.646 E(IMPR)=354.627 E(VDW )=512.513 E(ELEC)=-19935.088 | | E(HARM)=0.000 E(CDIH)=13.979 E(NCS )=0.000 E(NOE )=94.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.575 E(kin)=52.493 temperature=3.105 | | Etotal =88.231 grad(E)=0.173 E(BOND)=62.835 E(ANGL)=31.184 | | E(DIHE)=11.627 E(IMPR)=27.229 E(VDW )=21.103 E(ELEC)=45.762 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5281.106 E(kin)=6743.798 temperature=398.946 | | Etotal =-12024.903 grad(E)=31.551 E(BOND)=2272.162 E(ANGL)=1933.209 | | E(DIHE)=2904.447 E(IMPR)=318.096 E(VDW )=388.059 E(ELEC)=-19952.568 | | E(HARM)=0.000 E(CDIH)=19.446 E(NCS )=0.000 E(NOE )=92.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5231.094 E(kin)=6774.076 temperature=400.737 | | Etotal =-12005.169 grad(E)=31.582 E(BOND)=2280.625 E(ANGL)=1930.325 | | E(DIHE)=2899.372 E(IMPR)=323.939 E(VDW )=434.750 E(ELEC)=-19987.870 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=96.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.254 E(kin)=37.670 temperature=2.228 | | Etotal =42.448 grad(E)=0.192 E(BOND)=44.337 E(ANGL)=22.587 | | E(DIHE)=8.113 E(IMPR)=12.247 E(VDW )=40.087 E(ELEC)=39.570 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5106.027 E(kin)=6792.477 temperature=401.826 | | Etotal =-11898.504 grad(E)=31.745 E(BOND)=2296.574 E(ANGL)=1946.437 | | E(DIHE)=2896.009 E(IMPR)=339.283 E(VDW )=473.631 E(ELEC)=-19961.479 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=95.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.268 E(kin)=49.253 temperature=2.914 | | Etotal =127.164 grad(E)=0.245 E(BOND)=56.669 E(ANGL)=31.637 | | E(DIHE)=10.574 E(IMPR)=26.099 E(VDW )=50.378 E(ELEC)=50.264 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5371.890 E(kin)=6798.775 temperature=402.198 | | Etotal =-12170.665 grad(E)=31.057 E(BOND)=2212.403 E(ANGL)=1933.677 | | E(DIHE)=2893.173 E(IMPR)=328.367 E(VDW )=542.338 E(ELEC)=-20185.944 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=92.907 | | 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)=-5288.184 E(kin)=6773.199 temperature=400.685 | | Etotal =-12061.383 grad(E)=31.502 E(BOND)=2276.672 E(ANGL)=1920.181 | | E(DIHE)=2900.938 E(IMPR)=321.263 E(VDW )=505.172 E(ELEC)=-20097.950 | | E(HARM)=0.000 E(CDIH)=13.369 E(NCS )=0.000 E(NOE )=98.974 | | 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)=52.716 E(kin)=43.688 temperature=2.584 | | Etotal =72.206 grad(E)=0.233 E(BOND)=50.449 E(ANGL)=32.723 | | E(DIHE)=7.900 E(IMPR)=7.958 E(VDW )=44.142 E(ELEC)=63.861 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5166.746 E(kin)=6786.051 temperature=401.446 | | Etotal =-11952.797 grad(E)=31.664 E(BOND)=2289.940 E(ANGL)=1937.685 | | E(DIHE)=2897.652 E(IMPR)=333.276 E(VDW )=484.145 E(ELEC)=-20006.970 | | E(HARM)=0.000 E(CDIH)=14.787 E(NCS )=0.000 E(NOE )=96.688 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.706 E(kin)=48.333 temperature=2.859 | | Etotal =135.697 grad(E)=0.267 E(BOND)=55.473 E(ANGL)=34.313 | | E(DIHE)=10.037 E(IMPR)=23.396 E(VDW )=50.621 E(ELEC)=84.749 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=7.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5327.090 E(kin)=6747.127 temperature=399.143 | | Etotal =-12074.218 grad(E)=31.288 E(BOND)=2269.409 E(ANGL)=1928.528 | | E(DIHE)=2885.616 E(IMPR)=323.493 E(VDW )=490.543 E(ELEC)=-20083.100 | | E(HARM)=0.000 E(CDIH)=16.404 E(NCS )=0.000 E(NOE )=94.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5344.673 E(kin)=6755.315 temperature=399.627 | | Etotal =-12099.989 grad(E)=31.414 E(BOND)=2262.436 E(ANGL)=1907.005 | | E(DIHE)=2891.754 E(IMPR)=326.998 E(VDW )=538.390 E(ELEC)=-20136.096 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=93.318 | | 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)=36.996 E(kin)=42.670 temperature=2.524 | | Etotal =54.426 grad(E)=0.260 E(BOND)=42.793 E(ANGL)=26.154 | | E(DIHE)=7.699 E(IMPR)=16.621 E(VDW )=27.789 E(ELEC)=50.658 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5211.228 E(kin)=6778.367 temperature=400.991 | | Etotal =-11989.595 grad(E)=31.602 E(BOND)=2283.064 E(ANGL)=1930.015 | | E(DIHE)=2896.177 E(IMPR)=331.707 E(VDW )=497.706 E(ELEC)=-20039.251 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=95.845 | | 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)=148.999 E(kin)=48.830 temperature=2.889 | | Etotal =136.430 grad(E)=0.287 E(BOND)=53.922 E(ANGL)=35.079 | | E(DIHE)=9.844 E(IMPR)=22.068 E(VDW )=51.640 E(ELEC)=95.680 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.02718 -0.05281 0.06862 ang. mom. [amu A/ps] : 111621.51699 30432.46696 52825.42442 kin. ener. [Kcal/mol] : 2.79107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5532.978 E(kin)=6394.858 temperature=378.304 | | Etotal =-11927.835 grad(E)=31.141 E(BOND)=2232.897 E(ANGL)=1982.025 | | E(DIHE)=2885.616 E(IMPR)=452.890 E(VDW )=490.543 E(ELEC)=-20083.100 | | E(HARM)=0.000 E(CDIH)=16.404 E(NCS )=0.000 E(NOE )=94.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6000.684 E(kin)=6454.652 temperature=381.841 | | Etotal =-12455.336 grad(E)=30.186 E(BOND)=2108.782 E(ANGL)=1815.908 | | E(DIHE)=2898.305 E(IMPR)=342.219 E(VDW )=530.292 E(ELEC)=-20248.661 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=88.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5842.685 E(kin)=6397.929 temperature=378.485 | | Etotal =-12240.614 grad(E)=30.596 E(BOND)=2190.076 E(ANGL)=1823.953 | | E(DIHE)=2899.664 E(IMPR)=345.368 E(VDW )=519.675 E(ELEC)=-20124.056 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=92.081 | | 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)=121.970 E(kin)=57.120 temperature=3.379 | | Etotal =97.779 grad(E)=0.292 E(BOND)=41.861 E(ANGL)=32.945 | | E(DIHE)=12.736 E(IMPR)=25.953 E(VDW )=15.463 E(ELEC)=52.090 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=8.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6251.358 E(kin)=6337.849 temperature=374.931 | | Etotal =-12589.208 grad(E)=30.292 E(BOND)=2171.491 E(ANGL)=1763.499 | | E(DIHE)=2901.652 E(IMPR)=312.058 E(VDW )=509.594 E(ELEC)=-20356.236 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=90.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6177.118 E(kin)=6367.575 temperature=376.690 | | Etotal =-12544.692 grad(E)=30.208 E(BOND)=2157.434 E(ANGL)=1794.556 | | E(DIHE)=2896.910 E(IMPR)=325.073 E(VDW )=507.556 E(ELEC)=-20336.331 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=98.436 | | 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)=87.884 E(kin)=42.009 temperature=2.485 | | Etotal =82.078 grad(E)=0.180 E(BOND)=31.148 E(ANGL)=27.681 | | E(DIHE)=12.631 E(IMPR)=7.046 E(VDW )=25.523 E(ELEC)=46.221 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=7.923 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6009.901 E(kin)=6382.752 temperature=377.587 | | Etotal =-12392.653 grad(E)=30.402 E(BOND)=2173.755 E(ANGL)=1809.255 | | E(DIHE)=2898.287 E(IMPR)=335.221 E(VDW )=513.615 E(ELEC)=-20230.194 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=95.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.145 E(kin)=52.384 temperature=3.099 | | Etotal =176.819 grad(E)=0.311 E(BOND)=40.344 E(ANGL)=33.791 | | E(DIHE)=12.758 E(IMPR)=21.554 E(VDW )=21.954 E(ELEC)=117.005 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6194.655 E(kin)=6358.600 temperature=376.159 | | Etotal =-12553.256 grad(E)=30.249 E(BOND)=2154.649 E(ANGL)=1791.334 | | E(DIHE)=2903.759 E(IMPR)=323.361 E(VDW )=570.569 E(ELEC)=-20391.299 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=85.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6202.636 E(kin)=6332.652 temperature=374.624 | | Etotal =-12535.289 grad(E)=30.184 E(BOND)=2151.670 E(ANGL)=1787.762 | | E(DIHE)=2902.961 E(IMPR)=313.492 E(VDW )=560.257 E(ELEC)=-20359.708 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=95.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.393 E(kin)=31.224 temperature=1.847 | | Etotal =32.879 grad(E)=0.166 E(BOND)=29.307 E(ANGL)=21.650 | | E(DIHE)=6.235 E(IMPR)=8.408 E(VDW )=17.609 E(ELEC)=17.129 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6074.146 E(kin)=6366.052 temperature=376.599 | | Etotal =-12440.198 grad(E)=30.329 E(BOND)=2166.394 E(ANGL)=1802.090 | | E(DIHE)=2899.845 E(IMPR)=327.978 E(VDW )=529.163 E(ELEC)=-20273.365 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=95.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.085 E(kin)=52.078 temperature=3.081 | | Etotal =160.389 grad(E)=0.290 E(BOND)=38.468 E(ANGL)=31.940 | | E(DIHE)=11.240 E(IMPR)=20.933 E(VDW )=30.135 E(ELEC)=113.807 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6288.778 E(kin)=6319.055 temperature=373.819 | | Etotal =-12607.833 grad(E)=30.186 E(BOND)=2156.321 E(ANGL)=1799.952 | | E(DIHE)=2883.402 E(IMPR)=312.366 E(VDW )=576.623 E(ELEC)=-20462.257 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=106.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6287.235 E(kin)=6348.953 temperature=375.588 | | Etotal =-12636.188 grad(E)=30.075 E(BOND)=2146.550 E(ANGL)=1774.512 | | E(DIHE)=2882.444 E(IMPR)=324.547 E(VDW )=597.654 E(ELEC)=-20471.777 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=96.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.328 E(kin)=39.188 temperature=2.318 | | Etotal =33.217 grad(E)=0.133 E(BOND)=32.784 E(ANGL)=20.258 | | E(DIHE)=12.034 E(IMPR)=10.683 E(VDW )=17.584 E(ELEC)=30.211 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=9.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6127.419 E(kin)=6361.777 temperature=376.347 | | Etotal =-12489.196 grad(E)=30.266 E(BOND)=2161.433 E(ANGL)=1795.196 | | E(DIHE)=2895.495 E(IMPR)=327.120 E(VDW )=546.285 E(ELEC)=-20322.968 | | E(HARM)=0.000 E(CDIH)=12.724 E(NCS )=0.000 E(NOE )=95.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.278 E(kin)=49.728 temperature=2.942 | | Etotal =163.620 grad(E)=0.282 E(BOND)=38.110 E(ANGL)=31.785 | | E(DIHE)=13.701 E(IMPR)=18.958 E(VDW )=40.472 E(ELEC)=131.619 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=8.199 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.06156 -0.04543 -0.01281 ang. mom. [amu A/ps] : -99851.96830 186925.08789 -6307.27926 kin. ener. [Kcal/mol] : 2.03882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6557.986 E(kin)=5909.743 temperature=349.605 | | Etotal =-12467.729 grad(E)=30.120 E(BOND)=2119.560 E(ANGL)=1851.871 | | E(DIHE)=2883.402 E(IMPR)=437.312 E(VDW )=576.623 E(ELEC)=-20462.257 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=106.579 | | 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 725534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7069.702 E(kin)=5972.744 temperature=353.332 | | Etotal =-13042.446 grad(E)=29.146 E(BOND)=2038.628 E(ANGL)=1626.354 | | E(DIHE)=2938.266 E(IMPR)=323.917 E(VDW )=592.112 E(ELEC)=-20669.841 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=98.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6874.605 E(kin)=5979.935 temperature=353.758 | | Etotal =-12854.540 grad(E)=29.540 E(BOND)=2069.173 E(ANGL)=1740.427 | | E(DIHE)=2903.376 E(IMPR)=348.345 E(VDW )=582.944 E(ELEC)=-20611.636 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=99.279 | | 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)=155.674 E(kin)=40.162 temperature=2.376 | | Etotal =131.111 grad(E)=0.226 E(BOND)=34.506 E(ANGL)=41.492 | | E(DIHE)=15.741 E(IMPR)=27.276 E(VDW )=11.403 E(ELEC)=55.063 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7077.321 E(kin)=5952.622 temperature=352.142 | | Etotal =-13029.943 grad(E)=29.248 E(BOND)=2039.585 E(ANGL)=1704.306 | | E(DIHE)=2890.591 E(IMPR)=318.164 E(VDW )=592.461 E(ELEC)=-20688.888 | | E(HARM)=0.000 E(CDIH)=24.864 E(NCS )=0.000 E(NOE )=88.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7074.681 E(kin)=5917.288 temperature=350.052 | | Etotal =-12991.969 grad(E)=29.308 E(BOND)=2041.922 E(ANGL)=1695.078 | | E(DIHE)=2912.440 E(IMPR)=319.988 E(VDW )=622.086 E(ELEC)=-20692.856 | | E(HARM)=0.000 E(CDIH)=14.961 E(NCS )=0.000 E(NOE )=94.414 | | 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)=26.469 E(kin)=29.135 temperature=1.724 | | Etotal =37.161 grad(E)=0.124 E(BOND)=25.148 E(ANGL)=30.349 | | E(DIHE)=11.972 E(IMPR)=5.835 E(VDW )=38.700 E(ELEC)=21.219 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6974.643 E(kin)=5948.611 temperature=351.905 | | Etotal =-12923.254 grad(E)=29.424 E(BOND)=2055.547 E(ANGL)=1717.752 | | E(DIHE)=2907.908 E(IMPR)=334.167 E(VDW )=602.515 E(ELEC)=-20652.246 | | E(HARM)=0.000 E(CDIH)=14.256 E(NCS )=0.000 E(NOE )=96.846 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.917 E(kin)=47.033 temperature=2.782 | | Etotal =118.352 grad(E)=0.216 E(BOND)=33.124 E(ANGL)=42.842 | | E(DIHE)=14.700 E(IMPR)=24.291 E(VDW )=34.596 E(ELEC)=58.226 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7175.082 E(kin)=5920.549 temperature=350.245 | | Etotal =-13095.631 grad(E)=29.100 E(BOND)=2001.717 E(ANGL)=1711.101 | | E(DIHE)=2889.799 E(IMPR)=319.314 E(VDW )=584.552 E(ELEC)=-20708.945 | | E(HARM)=0.000 E(CDIH)=12.631 E(NCS )=0.000 E(NOE )=94.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7152.182 E(kin)=5927.273 temperature=350.642 | | Etotal =-13079.456 grad(E)=29.208 E(BOND)=2042.921 E(ANGL)=1711.860 | | E(DIHE)=2900.780 E(IMPR)=315.012 E(VDW )=599.333 E(ELEC)=-20755.891 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=93.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.058 E(kin)=34.737 temperature=2.055 | | Etotal =47.271 grad(E)=0.188 E(BOND)=27.829 E(ANGL)=26.016 | | E(DIHE)=15.334 E(IMPR)=16.378 E(VDW )=25.963 E(ELEC)=36.820 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.660 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7033.823 E(kin)=5941.499 temperature=351.484 | | Etotal =-12975.321 grad(E)=29.352 E(BOND)=2051.339 E(ANGL)=1715.788 | | E(DIHE)=2905.532 E(IMPR)=327.782 E(VDW )=601.454 E(ELEC)=-20686.794 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=95.801 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.258 E(kin)=44.476 temperature=2.631 | | Etotal =124.519 grad(E)=0.231 E(BOND)=32.016 E(ANGL)=38.170 | | E(DIHE)=15.288 E(IMPR)=23.755 E(VDW )=32.013 E(ELEC)=71.409 | | E(HARM)=0.000 E(CDIH)=3.273 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 | ------------------------------------------------------------------------------- NBONDS: found 727567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7300.267 E(kin)=5948.530 temperature=351.900 | | Etotal =-13248.797 grad(E)=29.007 E(BOND)=2050.028 E(ANGL)=1681.274 | | E(DIHE)=2914.797 E(IMPR)=294.849 E(VDW )=665.979 E(ELEC)=-20961.255 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=86.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7248.684 E(kin)=5933.040 temperature=350.984 | | Etotal =-13181.724 grad(E)=29.081 E(BOND)=2027.563 E(ANGL)=1688.978 | | E(DIHE)=2905.796 E(IMPR)=314.013 E(VDW )=609.173 E(ELEC)=-20837.756 | | E(HARM)=0.000 E(CDIH)=16.305 E(NCS )=0.000 E(NOE )=94.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.573 E(kin)=36.300 temperature=2.147 | | Etotal =50.281 grad(E)=0.199 E(BOND)=28.151 E(ANGL)=27.267 | | E(DIHE)=10.984 E(IMPR)=13.905 E(VDW )=21.906 E(ELEC)=58.558 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=7.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7087.538 E(kin)=5939.384 temperature=351.359 | | Etotal =-13026.922 grad(E)=29.284 E(BOND)=2045.395 E(ANGL)=1709.086 | | E(DIHE)=2905.598 E(IMPR)=324.340 E(VDW )=603.384 E(ELEC)=-20724.535 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=95.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.376 E(kin)=42.737 temperature=2.528 | | Etotal =142.298 grad(E)=0.252 E(BOND)=32.755 E(ANGL)=37.595 | | E(DIHE)=14.334 E(IMPR)=22.519 E(VDW )=29.996 E(ELEC)=94.629 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=7.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.03051 -0.01879 0.01486 ang. mom. [amu A/ps] :-143510.72832 -34089.57923 -42824.51674 kin. ener. [Kcal/mol] : 0.50992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7602.135 E(kin)=5515.270 temperature=326.269 | | Etotal =-13117.405 grad(E)=29.039 E(BOND)=2015.462 E(ANGL)=1729.292 | | E(DIHE)=2914.797 E(IMPR)=412.789 E(VDW )=665.979 E(ELEC)=-20961.255 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=86.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8018.628 E(kin)=5543.835 temperature=327.959 | | Etotal =-13562.464 grad(E)=28.131 E(BOND)=1935.230 E(ANGL)=1585.112 | | E(DIHE)=2909.154 E(IMPR)=287.938 E(VDW )=635.278 E(ELEC)=-21021.013 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=94.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7904.103 E(kin)=5545.006 temperature=328.028 | | Etotal =-13449.109 grad(E)=28.229 E(BOND)=1969.126 E(ANGL)=1623.968 | | E(DIHE)=2909.419 E(IMPR)=318.002 E(VDW )=633.279 E(ELEC)=-21017.768 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=100.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.730 E(kin)=55.305 temperature=3.272 | | Etotal =94.331 grad(E)=0.212 E(BOND)=34.143 E(ANGL)=27.664 | | E(DIHE)=6.315 E(IMPR)=23.220 E(VDW )=20.815 E(ELEC)=32.419 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=8.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8189.292 E(kin)=5414.612 temperature=320.315 | | Etotal =-13603.904 grad(E)=28.026 E(BOND)=1962.446 E(ANGL)=1574.792 | | E(DIHE)=2906.805 E(IMPR)=308.463 E(VDW )=673.180 E(ELEC)=-21133.754 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=90.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8129.972 E(kin)=5511.439 temperature=326.043 | | Etotal =-13641.411 grad(E)=27.964 E(BOND)=1937.679 E(ANGL)=1571.852 | | E(DIHE)=2899.154 E(IMPR)=302.832 E(VDW )=654.567 E(ELEC)=-21112.255 | | E(HARM)=0.000 E(CDIH)=12.185 E(NCS )=0.000 E(NOE )=92.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.096 E(kin)=38.010 temperature=2.249 | | Etotal =62.001 grad(E)=0.139 E(BOND)=25.065 E(ANGL)=19.532 | | E(DIHE)=9.737 E(IMPR)=15.015 E(VDW )=18.535 E(ELEC)=36.656 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=6.566 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8017.037 E(kin)=5528.223 temperature=327.036 | | Etotal =-13545.260 grad(E)=28.097 E(BOND)=1953.402 E(ANGL)=1597.910 | | E(DIHE)=2904.286 E(IMPR)=310.417 E(VDW )=643.923 E(ELEC)=-21065.011 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=96.784 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.706 E(kin)=50.333 temperature=2.978 | | Etotal =124.965 grad(E)=0.223 E(BOND)=33.826 E(ANGL)=35.389 | | E(DIHE)=9.679 E(IMPR)=20.972 E(VDW )=22.399 E(ELEC)=58.560 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8287.781 E(kin)=5508.408 temperature=325.863 | | Etotal =-13796.189 grad(E)=27.849 E(BOND)=1902.447 E(ANGL)=1504.243 | | E(DIHE)=2895.901 E(IMPR)=302.204 E(VDW )=836.831 E(ELEC)=-21352.140 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=98.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8240.057 E(kin)=5508.715 temperature=325.882 | | Etotal =-13748.772 grad(E)=27.821 E(BOND)=1934.305 E(ANGL)=1546.965 | | E(DIHE)=2907.157 E(IMPR)=296.415 E(VDW )=759.863 E(ELEC)=-21302.924 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=95.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.553 E(kin)=34.261 temperature=2.027 | | Etotal =64.596 grad(E)=0.156 E(BOND)=26.955 E(ANGL)=27.580 | | E(DIHE)=10.490 E(IMPR)=8.783 E(VDW )=59.158 E(ELEC)=99.516 | | E(HARM)=0.000 E(CDIH)=2.367 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)=-8091.377 E(kin)=5521.720 temperature=326.651 | | Etotal =-13613.097 grad(E)=28.005 E(BOND)=1947.037 E(ANGL)=1580.928 | | E(DIHE)=2905.243 E(IMPR)=305.750 E(VDW )=682.569 E(ELEC)=-21144.316 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=96.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.459 E(kin)=46.527 temperature=2.752 | | Etotal =144.933 grad(E)=0.241 E(BOND)=32.955 E(ANGL)=40.807 | | E(DIHE)=10.048 E(IMPR)=19.040 E(VDW )=66.994 E(ELEC)=134.780 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=7.575 | | 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 733049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8393.589 E(kin)=5457.709 temperature=322.864 | | Etotal =-13851.298 grad(E)=27.617 E(BOND)=1922.455 E(ANGL)=1549.518 | | E(DIHE)=2893.464 E(IMPR)=319.023 E(VDW )=709.025 E(ELEC)=-21350.509 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=92.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8336.256 E(kin)=5505.476 temperature=325.690 | | Etotal =-13841.732 grad(E)=27.717 E(BOND)=1919.891 E(ANGL)=1541.648 | | E(DIHE)=2886.638 E(IMPR)=294.144 E(VDW )=780.075 E(ELEC)=-21376.560 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=98.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.694 E(kin)=31.225 temperature=1.847 | | Etotal =47.519 grad(E)=0.227 E(BOND)=29.328 E(ANGL)=28.116 | | E(DIHE)=5.816 E(IMPR)=11.980 E(VDW )=52.046 E(ELEC)=18.718 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=7.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8152.597 E(kin)=5517.659 temperature=326.411 | | Etotal =-13670.256 grad(E)=27.933 E(BOND)=1940.250 E(ANGL)=1571.108 | | E(DIHE)=2900.592 E(IMPR)=302.848 E(VDW )=706.946 E(ELEC)=-21202.377 | | E(HARM)=0.000 E(CDIH)=13.400 E(NCS )=0.000 E(NOE )=96.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.149 E(kin)=43.781 temperature=2.590 | | Etotal =161.617 grad(E)=0.268 E(BOND)=34.172 E(ANGL)=41.663 | | E(DIHE)=12.210 E(IMPR)=18.249 E(VDW )=76.328 E(ELEC)=154.354 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=7.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.03430 0.01827 -0.04017 ang. mom. [amu A/ps] : 203592.38599 125467.70226 22920.71717 kin. ener. [Kcal/mol] : 1.05851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8623.984 E(kin)=5086.098 temperature=300.881 | | Etotal =-13710.082 grad(E)=27.774 E(BOND)=1892.494 E(ANGL)=1595.819 | | E(DIHE)=2893.464 E(IMPR)=443.898 E(VDW )=709.025 E(ELEC)=-21350.509 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=92.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9130.580 E(kin)=5104.310 temperature=301.958 | | Etotal =-14234.890 grad(E)=26.644 E(BOND)=1835.624 E(ANGL)=1394.577 | | E(DIHE)=2906.969 E(IMPR)=283.175 E(VDW )=669.729 E(ELEC)=-21446.305 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=108.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8927.317 E(kin)=5133.251 temperature=303.670 | | Etotal =-14060.567 grad(E)=27.067 E(BOND)=1837.398 E(ANGL)=1497.361 | | E(DIHE)=2899.638 E(IMPR)=304.329 E(VDW )=677.911 E(ELEC)=-21389.508 | | E(HARM)=0.000 E(CDIH)=16.190 E(NCS )=0.000 E(NOE )=96.113 | | 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)=137.025 E(kin)=49.510 temperature=2.929 | | Etotal =119.151 grad(E)=0.274 E(BOND)=36.901 E(ANGL)=42.588 | | E(DIHE)=8.430 E(IMPR)=28.519 E(VDW )=23.189 E(ELEC)=41.401 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9286.655 E(kin)=5127.612 temperature=303.337 | | Etotal =-14414.268 grad(E)=26.152 E(BOND)=1865.466 E(ANGL)=1411.551 | | E(DIHE)=2885.240 E(IMPR)=270.763 E(VDW )=688.415 E(ELEC)=-21645.411 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=92.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9172.473 E(kin)=5090.456 temperature=301.138 | | Etotal =-14262.929 grad(E)=26.764 E(BOND)=1822.457 E(ANGL)=1463.439 | | E(DIHE)=2908.453 E(IMPR)=283.397 E(VDW )=720.182 E(ELEC)=-21569.719 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=94.932 | | 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)=59.708 E(kin)=34.996 temperature=2.070 | | Etotal =78.283 grad(E)=0.250 E(BOND)=29.716 E(ANGL)=26.456 | | E(DIHE)=6.985 E(IMPR)=10.921 E(VDW )=35.888 E(ELEC)=68.967 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9049.895 E(kin)=5111.853 temperature=302.404 | | Etotal =-14161.748 grad(E)=26.916 E(BOND)=1829.928 E(ANGL)=1480.400 | | E(DIHE)=2904.045 E(IMPR)=293.863 E(VDW )=699.047 E(ELEC)=-21479.613 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=95.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.851 E(kin)=47.915 temperature=2.835 | | Etotal =142.829 grad(E)=0.303 E(BOND)=34.324 E(ANGL)=39.300 | | E(DIHE)=8.908 E(IMPR)=23.996 E(VDW )=36.872 E(ELEC)=106.556 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9249.877 E(kin)=5120.647 temperature=302.924 | | Etotal =-14370.524 grad(E)=26.248 E(BOND)=1800.116 E(ANGL)=1464.841 | | E(DIHE)=2912.772 E(IMPR)=264.405 E(VDW )=726.081 E(ELEC)=-21654.780 | | E(HARM)=0.000 E(CDIH)=19.069 E(NCS )=0.000 E(NOE )=96.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9243.198 E(kin)=5066.212 temperature=299.704 | | Etotal =-14309.410 grad(E)=26.652 E(BOND)=1811.649 E(ANGL)=1461.071 | | E(DIHE)=2901.268 E(IMPR)=275.072 E(VDW )=753.354 E(ELEC)=-21615.666 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=92.283 | | 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)=35.388 E(kin)=43.227 temperature=2.557 | | Etotal =51.693 grad(E)=0.329 E(BOND)=31.848 E(ANGL)=27.470 | | E(DIHE)=7.587 E(IMPR)=13.424 E(VDW )=34.952 E(ELEC)=23.693 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=6.973 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9114.329 E(kin)=5096.639 temperature=301.504 | | Etotal =-14210.969 grad(E)=26.828 E(BOND)=1823.835 E(ANGL)=1473.957 | | E(DIHE)=2903.120 E(IMPR)=287.599 E(VDW )=717.149 E(ELEC)=-21524.964 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=94.443 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.818 E(kin)=51.150 temperature=3.026 | | Etotal =139.054 grad(E)=0.336 E(BOND)=34.609 E(ANGL)=36.935 | | E(DIHE)=8.591 E(IMPR)=22.856 E(VDW )=44.373 E(ELEC)=108.950 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=7.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9348.913 E(kin)=5046.757 temperature=298.553 | | Etotal =-14395.670 grad(E)=27.024 E(BOND)=1862.514 E(ANGL)=1505.643 | | E(DIHE)=2888.647 E(IMPR)=272.329 E(VDW )=847.228 E(ELEC)=-21876.599 | | E(HARM)=0.000 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=86.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9315.810 E(kin)=5083.906 temperature=300.751 | | Etotal =-14399.716 grad(E)=26.563 E(BOND)=1813.903 E(ANGL)=1478.772 | | E(DIHE)=2902.980 E(IMPR)=276.587 E(VDW )=775.879 E(ELEC)=-21755.016 | | E(HARM)=0.000 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=93.012 | | 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)=40.933 E(kin)=44.893 temperature=2.656 | | Etotal =57.436 grad(E)=0.422 E(BOND)=36.537 E(ANGL)=36.984 | | E(DIHE)=6.343 E(IMPR)=5.638 E(VDW )=48.017 E(ELEC)=80.818 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=5.501 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9164.699 E(kin)=5093.456 temperature=301.316 | | Etotal =-14258.155 grad(E)=26.762 E(BOND)=1821.352 E(ANGL)=1475.161 | | E(DIHE)=2903.085 E(IMPR)=284.846 E(VDW )=731.832 E(ELEC)=-21582.477 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=94.085 | | 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)=166.340 E(kin)=49.965 temperature=2.956 | | Etotal =148.346 grad(E)=0.377 E(BOND)=35.363 E(ANGL)=37.006 | | E(DIHE)=8.088 E(IMPR)=20.555 E(VDW )=51.960 E(ELEC)=143.034 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.01170 -0.00229 -0.02666 ang. mom. [amu A/ps] : 11616.27110 -29926.10768 158425.70511 kin. ener. [Kcal/mol] : 0.28904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9620.335 E(kin)=4675.375 temperature=276.583 | | Etotal =-14295.710 grad(E)=27.155 E(BOND)=1831.166 E(ANGL)=1551.635 | | E(DIHE)=2888.647 E(IMPR)=357.645 E(VDW )=847.228 E(ELEC)=-21876.599 | | E(HARM)=0.000 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=86.793 | | 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 740522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10159.653 E(kin)=4663.643 temperature=275.889 | | Etotal =-14823.296 grad(E)=26.202 E(BOND)=1778.076 E(ANGL)=1343.567 | | E(DIHE)=2887.401 E(IMPR)=264.828 E(VDW )=827.199 E(ELEC)=-22041.997 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=104.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.956 E(kin)=4714.554 temperature=278.901 | | Etotal =-14662.510 grad(E)=26.418 E(BOND)=1795.115 E(ANGL)=1411.646 | | E(DIHE)=2899.529 E(IMPR)=280.610 E(VDW )=785.878 E(ELEC)=-21946.392 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=97.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.667 E(kin)=45.308 temperature=2.680 | | Etotal =163.792 grad(E)=0.319 E(BOND)=27.535 E(ANGL)=52.614 | | E(DIHE)=8.967 E(IMPR)=23.012 E(VDW )=31.757 E(ELEC)=69.934 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10302.706 E(kin)=4675.263 temperature=276.577 | | Etotal =-14977.969 grad(E)=25.755 E(BOND)=1759.241 E(ANGL)=1338.080 | | E(DIHE)=2900.741 E(IMPR)=281.739 E(VDW )=835.691 E(ELEC)=-22185.695 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=79.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10230.888 E(kin)=4665.750 temperature=276.014 | | Etotal =-14896.638 grad(E)=26.027 E(BOND)=1766.307 E(ANGL)=1356.458 | | E(DIHE)=2896.708 E(IMPR)=262.454 E(VDW )=875.788 E(ELEC)=-22160.439 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=93.374 | | 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)=42.059 E(kin)=23.163 temperature=1.370 | | Etotal =48.985 grad(E)=0.234 E(BOND)=23.901 E(ANGL)=20.182 | | E(DIHE)=5.652 E(IMPR)=11.223 E(VDW )=28.951 E(ELEC)=40.666 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10089.422 E(kin)=4690.152 temperature=277.457 | | Etotal =-14779.574 grad(E)=26.222 E(BOND)=1780.711 E(ANGL)=1384.052 | | E(DIHE)=2898.119 E(IMPR)=271.532 E(VDW )=830.833 E(ELEC)=-22053.416 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=95.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.857 E(kin)=43.476 temperature=2.572 | | Etotal =168.278 grad(E)=0.341 E(BOND)=29.532 E(ANGL)=48.469 | | E(DIHE)=7.627 E(IMPR)=20.253 E(VDW )=54.261 E(ELEC)=121.352 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=7.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10335.350 E(kin)=4702.037 temperature=278.161 | | Etotal =-15037.387 grad(E)=25.723 E(BOND)=1762.211 E(ANGL)=1308.424 | | E(DIHE)=2904.676 E(IMPR)=258.164 E(VDW )=837.710 E(ELEC)=-22218.702 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=98.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10309.530 E(kin)=4653.482 temperature=275.288 | | Etotal =-14963.013 grad(E)=25.939 E(BOND)=1750.107 E(ANGL)=1343.375 | | E(DIHE)=2901.620 E(IMPR)=259.190 E(VDW )=853.710 E(ELEC)=-22175.759 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=93.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.631 E(kin)=27.526 temperature=1.628 | | Etotal =30.918 grad(E)=0.208 E(BOND)=27.386 E(ANGL)=21.383 | | E(DIHE)=5.689 E(IMPR)=11.583 E(VDW )=15.875 E(ELEC)=19.907 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=8.907 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10162.791 E(kin)=4677.929 temperature=276.734 | | Etotal =-14840.720 grad(E)=26.128 E(BOND)=1770.510 E(ANGL)=1370.493 | | E(DIHE)=2899.286 E(IMPR)=267.418 E(VDW )=838.459 E(ELEC)=-22094.197 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=94.553 | | 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 150 steps ----------------------- | E(kin)+E(total)=189.361 E(kin)=42.561 temperature=2.518 | | Etotal =163.324 grad(E)=0.331 E(BOND)=32.243 E(ANGL)=45.676 | | E(DIHE)=7.231 E(IMPR)=18.762 E(VDW )=46.510 E(ELEC)=115.220 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10331.495 E(kin)=4628.107 temperature=273.787 | | Etotal =-14959.601 grad(E)=26.253 E(BOND)=1767.351 E(ANGL)=1372.340 | | E(DIHE)=2882.249 E(IMPR)=254.738 E(VDW )=901.870 E(ELEC)=-22237.587 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=88.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10348.611 E(kin)=4647.317 temperature=274.923 | | Etotal =-14995.927 grad(E)=25.915 E(BOND)=1758.374 E(ANGL)=1337.583 | | E(DIHE)=2884.554 E(IMPR)=263.025 E(VDW )=915.569 E(ELEC)=-22262.038 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=92.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.507 E(kin)=30.806 temperature=1.822 | | Etotal =41.089 grad(E)=0.196 E(BOND)=31.169 E(ANGL)=19.916 | | E(DIHE)=8.911 E(IMPR)=8.418 E(VDW )=34.039 E(ELEC)=31.603 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=4.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10209.246 E(kin)=4670.276 temperature=276.282 | | Etotal =-14879.522 grad(E)=26.075 E(BOND)=1767.476 E(ANGL)=1362.266 | | E(DIHE)=2895.603 E(IMPR)=266.320 E(VDW )=857.736 E(ELEC)=-22136.157 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=93.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.262 E(kin)=42.090 temperature=2.490 | | Etotal =157.940 grad(E)=0.317 E(BOND)=32.406 E(ANGL)=43.208 | | E(DIHE)=9.988 E(IMPR)=16.892 E(VDW )=55.017 E(ELEC)=124.453 | | E(HARM)=0.000 E(CDIH)=3.008 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.02483 0.00961 -0.02818 ang. mom. [amu A/ps] : 72793.02775 21794.60998 139699.14443 kin. ener. [Kcal/mol] : 0.50928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10671.710 E(kin)=4192.760 temperature=248.033 | | Etotal =-14864.470 grad(E)=26.580 E(BOND)=1740.210 E(ANGL)=1415.390 | | E(DIHE)=2882.249 E(IMPR)=333.960 E(VDW )=901.870 E(ELEC)=-22237.587 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=88.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11120.094 E(kin)=4279.897 temperature=253.188 | | Etotal =-15399.991 grad(E)=25.143 E(BOND)=1634.085 E(ANGL)=1280.358 | | E(DIHE)=2909.995 E(IMPR)=235.638 E(VDW )=905.600 E(ELEC)=-22455.924 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=80.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10944.591 E(kin)=4281.918 temperature=253.307 | | Etotal =-15226.509 grad(E)=25.459 E(BOND)=1676.114 E(ANGL)=1279.461 | | E(DIHE)=2892.762 E(IMPR)=271.728 E(VDW )=906.559 E(ELEC)=-22359.670 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=92.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.220 E(kin)=46.527 temperature=2.752 | | Etotal =120.954 grad(E)=0.310 E(BOND)=36.209 E(ANGL)=32.114 | | E(DIHE)=6.748 E(IMPR)=17.299 E(VDW )=19.278 E(ELEC)=70.605 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=9.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11203.138 E(kin)=4225.512 temperature=249.971 | | Etotal =-15428.650 grad(E)=25.272 E(BOND)=1652.525 E(ANGL)=1239.664 | | E(DIHE)=2908.551 E(IMPR)=249.985 E(VDW )=943.484 E(ELEC)=-22521.219 | | E(HARM)=0.000 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=86.802 | | 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)=-11184.739 E(kin)=4235.067 temperature=250.536 | | Etotal =-15419.806 grad(E)=25.163 E(BOND)=1656.440 E(ANGL)=1244.118 | | E(DIHE)=2910.097 E(IMPR)=255.097 E(VDW )=939.009 E(ELEC)=-22526.362 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=89.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.540 E(kin)=28.075 temperature=1.661 | | Etotal =25.415 grad(E)=0.181 E(BOND)=30.311 E(ANGL)=15.299 | | E(DIHE)=5.896 E(IMPR)=11.996 E(VDW )=22.674 E(ELEC)=30.631 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=6.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11064.665 E(kin)=4258.493 temperature=251.922 | | Etotal =-15323.158 grad(E)=25.311 E(BOND)=1666.277 E(ANGL)=1261.789 | | E(DIHE)=2901.430 E(IMPR)=263.413 E(VDW )=922.784 E(ELEC)=-22443.016 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=91.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.938 E(kin)=45.003 temperature=2.662 | | Etotal =130.303 grad(E)=0.294 E(BOND)=34.809 E(ANGL)=30.740 | | E(DIHE)=10.737 E(IMPR)=17.051 E(VDW )=26.573 E(ELEC)=99.540 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=8.386 | | 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 748904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11278.320 E(kin)=4301.610 temperature=254.472 | | Etotal =-15579.930 grad(E)=24.596 E(BOND)=1595.563 E(ANGL)=1209.062 | | E(DIHE)=2909.303 E(IMPR)=242.629 E(VDW )=853.401 E(ELEC)=-22498.783 | | E(HARM)=0.000 E(CDIH)=18.011 E(NCS )=0.000 E(NOE )=90.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11239.362 E(kin)=4235.784 temperature=250.578 | | Etotal =-15475.146 grad(E)=25.094 E(BOND)=1646.161 E(ANGL)=1237.421 | | E(DIHE)=2897.925 E(IMPR)=254.909 E(VDW )=914.288 E(ELEC)=-22531.389 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=93.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.821 E(kin)=30.797 temperature=1.822 | | Etotal =45.137 grad(E)=0.244 E(BOND)=26.308 E(ANGL)=29.230 | | E(DIHE)=9.810 E(IMPR)=10.742 E(VDW )=44.631 E(ELEC)=36.540 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11122.897 E(kin)=4250.923 temperature=251.474 | | Etotal =-15373.820 grad(E)=25.239 E(BOND)=1659.572 E(ANGL)=1253.666 | | E(DIHE)=2900.261 E(IMPR)=260.578 E(VDW )=919.952 E(ELEC)=-22472.474 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=92.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.456 E(kin)=42.201 temperature=2.496 | | Etotal =130.888 grad(E)=0.297 E(BOND)=33.592 E(ANGL)=32.353 | | E(DIHE)=10.567 E(IMPR)=15.759 E(VDW )=33.923 E(ELEC)=93.734 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11324.872 E(kin)=4229.865 temperature=250.228 | | Etotal =-15554.737 grad(E)=25.053 E(BOND)=1679.329 E(ANGL)=1266.002 | | E(DIHE)=2901.579 E(IMPR)=281.049 E(VDW )=998.706 E(ELEC)=-22787.798 | | E(HARM)=0.000 E(CDIH)=17.249 E(NCS )=0.000 E(NOE )=89.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11300.973 E(kin)=4231.309 temperature=250.313 | | Etotal =-15532.282 grad(E)=24.983 E(BOND)=1639.750 E(ANGL)=1254.496 | | E(DIHE)=2905.563 E(IMPR)=257.848 E(VDW )=936.333 E(ELEC)=-22632.159 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=90.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.797 E(kin)=22.086 temperature=1.307 | | Etotal =26.706 grad(E)=0.177 E(BOND)=26.495 E(ANGL)=21.827 | | E(DIHE)=9.536 E(IMPR)=12.751 E(VDW )=44.073 E(ELEC)=76.097 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11167.416 E(kin)=4246.020 temperature=251.184 | | Etotal =-15413.436 grad(E)=25.175 E(BOND)=1654.616 E(ANGL)=1253.874 | | E(DIHE)=2901.587 E(IMPR)=259.896 E(VDW )=924.047 E(ELEC)=-22512.395 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=91.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.331 E(kin)=39.112 temperature=2.314 | | Etotal =133.174 grad(E)=0.293 E(BOND)=33.098 E(ANGL)=30.071 | | E(DIHE)=10.571 E(IMPR)=15.110 E(VDW )=37.403 E(ELEC)=113.218 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=7.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.01066 0.02946 0.02580 ang. mom. [amu A/ps] : 46127.89110 15181.02379 163488.60450 kin. ener. [Kcal/mol] : 0.55816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11716.976 E(kin)=3732.247 temperature=220.790 | | Etotal =-15449.223 grad(E)=25.611 E(BOND)=1653.616 E(ANGL)=1308.394 | | E(DIHE)=2901.579 E(IMPR)=369.883 E(VDW )=998.706 E(ELEC)=-22787.798 | | E(HARM)=0.000 E(CDIH)=17.249 E(NCS )=0.000 E(NOE )=89.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12196.868 E(kin)=3790.165 temperature=224.217 | | Etotal =-15987.033 grad(E)=23.863 E(BOND)=1554.919 E(ANGL)=1167.070 | | E(DIHE)=2908.193 E(IMPR)=243.102 E(VDW )=972.699 E(ELEC)=-22938.404 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=89.059 | | 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)=-12050.332 E(kin)=3861.775 temperature=228.453 | | Etotal =-15912.106 grad(E)=24.186 E(BOND)=1572.016 E(ANGL)=1167.593 | | E(DIHE)=2907.079 E(IMPR)=257.099 E(VDW )=962.299 E(ELEC)=-22882.829 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=90.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.588 E(kin)=56.447 temperature=3.339 | | Etotal =130.965 grad(E)=0.399 E(BOND)=26.684 E(ANGL)=33.916 | | E(DIHE)=5.942 E(IMPR)=22.033 E(VDW )=21.658 E(ELEC)=58.295 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12268.038 E(kin)=3812.759 temperature=225.553 | | Etotal =-16080.797 grad(E)=23.907 E(BOND)=1571.878 E(ANGL)=1090.224 | | E(DIHE)=2896.232 E(IMPR)=247.092 E(VDW )=964.218 E(ELEC)=-22958.684 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=99.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12271.512 E(kin)=3812.935 temperature=225.564 | | Etotal =-16084.448 grad(E)=23.824 E(BOND)=1545.953 E(ANGL)=1118.239 | | E(DIHE)=2903.630 E(IMPR)=248.049 E(VDW )=983.875 E(ELEC)=-22988.631 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=92.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.653 E(kin)=33.009 temperature=1.953 | | Etotal =38.398 grad(E)=0.185 E(BOND)=23.298 E(ANGL)=25.563 | | E(DIHE)=8.825 E(IMPR)=9.639 E(VDW )=29.181 E(ELEC)=33.813 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=3.224 | | 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)=-12160.922 E(kin)=3837.355 temperature=227.008 | | Etotal =-15998.277 grad(E)=24.005 E(BOND)=1558.984 E(ANGL)=1142.916 | | E(DIHE)=2905.355 E(IMPR)=252.574 E(VDW )=973.087 E(ELEC)=-22935.730 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=91.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.233 E(kin)=52.290 temperature=3.093 | | Etotal =129.377 grad(E)=0.360 E(BOND)=28.235 E(ANGL)=38.870 | | E(DIHE)=7.718 E(IMPR)=17.597 E(VDW )=27.869 E(ELEC)=71.199 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12327.541 E(kin)=3763.777 temperature=222.655 | | Etotal =-16091.319 grad(E)=23.872 E(BOND)=1543.733 E(ANGL)=1139.176 | | E(DIHE)=2916.585 E(IMPR)=252.588 E(VDW )=1014.042 E(ELEC)=-23054.319 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=87.638 | | 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)=-12321.734 E(kin)=3809.654 temperature=225.369 | | Etotal =-16131.388 grad(E)=23.761 E(BOND)=1537.675 E(ANGL)=1115.535 | | E(DIHE)=2907.467 E(IMPR)=247.999 E(VDW )=952.954 E(ELEC)=-22995.185 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=89.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.784 E(kin)=22.504 temperature=1.331 | | Etotal =19.330 grad(E)=0.105 E(BOND)=20.671 E(ANGL)=17.156 | | E(DIHE)=8.373 E(IMPR)=7.994 E(VDW )=21.279 E(ELEC)=26.443 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12214.526 E(kin)=3828.122 temperature=226.462 | | Etotal =-16042.647 grad(E)=23.923 E(BOND)=1551.881 E(ANGL)=1133.789 | | E(DIHE)=2906.059 E(IMPR)=251.049 E(VDW )=966.376 E(ELEC)=-22955.549 | | E(HARM)=0.000 E(CDIH)=12.905 E(NCS )=0.000 E(NOE )=90.842 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.966 E(kin)=46.499 temperature=2.751 | | Etotal =123.373 grad(E)=0.321 E(BOND)=27.836 E(ANGL)=35.664 | | E(DIHE)=8.005 E(IMPR)=15.244 E(VDW )=27.546 E(ELEC)=66.319 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12335.998 E(kin)=3825.146 temperature=226.286 | | Etotal =-16161.144 grad(E)=23.699 E(BOND)=1543.161 E(ANGL)=1119.261 | | E(DIHE)=2895.313 E(IMPR)=254.173 E(VDW )=1113.163 E(ELEC)=-23193.863 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12333.024 E(kin)=3805.841 temperature=225.144 | | Etotal =-16138.865 grad(E)=23.763 E(BOND)=1540.437 E(ANGL)=1119.458 | | E(DIHE)=2901.613 E(IMPR)=250.061 E(VDW )=1047.397 E(ELEC)=-23101.649 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=90.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.018 E(kin)=23.060 temperature=1.364 | | Etotal =22.559 grad(E)=0.142 E(BOND)=17.828 E(ANGL)=21.432 | | E(DIHE)=9.244 E(IMPR)=11.180 E(VDW )=33.079 E(ELEC)=40.629 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=5.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12244.150 E(kin)=3822.551 temperature=226.132 | | Etotal =-16066.702 grad(E)=23.883 E(BOND)=1549.020 E(ANGL)=1130.206 | | E(DIHE)=2904.947 E(IMPR)=250.802 E(VDW )=986.631 E(ELEC)=-22992.074 | | E(HARM)=0.000 E(CDIH)=13.061 E(NCS )=0.000 E(NOE )=90.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.134 E(kin)=42.984 temperature=2.543 | | Etotal =115.234 grad(E)=0.295 E(BOND)=26.175 E(ANGL)=33.276 | | E(DIHE)=8.551 E(IMPR)=14.343 E(VDW )=45.535 E(ELEC)=87.827 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.272 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00997 -0.01788 -0.02067 ang. mom. [amu A/ps] : -36413.84910 -93923.98611 -56906.30860 kin. ener. [Kcal/mol] : 0.28681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12799.571 E(kin)=3324.936 temperature=196.695 | | Etotal =-16124.507 grad(E)=23.860 E(BOND)=1519.565 E(ANGL)=1158.686 | | E(DIHE)=2895.313 E(IMPR)=274.980 E(VDW )=1113.163 E(ELEC)=-23193.863 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13232.927 E(kin)=3417.508 temperature=202.171 | | Etotal =-16650.435 grad(E)=22.508 E(BOND)=1470.610 E(ANGL)=1035.911 | | E(DIHE)=2898.585 E(IMPR)=231.636 E(VDW )=1016.154 E(ELEC)=-23404.366 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=88.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13028.491 E(kin)=3435.239 temperature=203.220 | | Etotal =-16463.730 grad(E)=22.869 E(BOND)=1466.073 E(ANGL)=1054.576 | | E(DIHE)=2891.719 E(IMPR)=239.649 E(VDW )=1079.684 E(ELEC)=-23298.039 | | E(HARM)=0.000 E(CDIH)=13.383 E(NCS )=0.000 E(NOE )=89.225 | | 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)=133.654 E(kin)=26.903 temperature=1.592 | | Etotal =128.844 grad(E)=0.274 E(BOND)=24.541 E(ANGL)=32.389 | | E(DIHE)=4.750 E(IMPR)=12.138 E(VDW )=25.933 E(ELEC)=77.079 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13313.348 E(kin)=3384.636 temperature=200.226 | | Etotal =-16697.984 grad(E)=22.534 E(BOND)=1461.226 E(ANGL)=1019.724 | | E(DIHE)=2904.015 E(IMPR)=239.431 E(VDW )=1055.331 E(ELEC)=-23481.825 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=92.796 | | 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)=-13275.577 E(kin)=3390.214 temperature=200.556 | | Etotal =-16665.792 grad(E)=22.420 E(BOND)=1435.479 E(ANGL)=1004.023 | | E(DIHE)=2908.325 E(IMPR)=228.169 E(VDW )=1061.921 E(ELEC)=-23402.650 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=86.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.884 E(kin)=21.438 temperature=1.268 | | Etotal =26.446 grad(E)=0.163 E(BOND)=20.150 E(ANGL)=15.285 | | E(DIHE)=5.205 E(IMPR)=7.752 E(VDW )=23.709 E(ELEC)=43.605 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13152.034 E(kin)=3412.727 temperature=201.888 | | Etotal =-16564.761 grad(E)=22.644 E(BOND)=1450.776 E(ANGL)=1029.299 | | E(DIHE)=2900.022 E(IMPR)=233.909 E(VDW )=1070.802 E(ELEC)=-23350.345 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=87.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.951 E(kin)=33.144 temperature=1.961 | | Etotal =137.322 grad(E)=0.318 E(BOND)=27.168 E(ANGL)=35.780 | | E(DIHE)=9.684 E(IMPR)=11.690 E(VDW )=26.386 E(ELEC)=81.591 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=6.509 | | 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 757149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13397.992 E(kin)=3382.960 temperature=200.127 | | Etotal =-16780.952 grad(E)=22.147 E(BOND)=1430.784 E(ANGL)=1024.775 | | E(DIHE)=2889.996 E(IMPR)=214.730 E(VDW )=1066.219 E(ELEC)=-23518.181 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=96.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13364.899 E(kin)=3390.691 temperature=200.585 | | Etotal =-16755.590 grad(E)=22.281 E(BOND)=1428.871 E(ANGL)=1005.712 | | E(DIHE)=2898.048 E(IMPR)=229.474 E(VDW )=1078.904 E(ELEC)=-23501.094 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=92.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.121 E(kin)=23.374 temperature=1.383 | | Etotal =31.114 grad(E)=0.261 E(BOND)=20.308 E(ANGL)=16.786 | | E(DIHE)=7.419 E(IMPR)=9.844 E(VDW )=13.633 E(ELEC)=20.059 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=6.388 | | 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)=-13222.989 E(kin)=3405.382 temperature=201.454 | | Etotal =-16628.371 grad(E)=22.523 E(BOND)=1443.474 E(ANGL)=1021.437 | | E(DIHE)=2899.364 E(IMPR)=232.431 E(VDW )=1073.503 E(ELEC)=-23400.595 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=89.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.717 E(kin)=31.974 temperature=1.892 | | Etotal =144.867 grad(E)=0.346 E(BOND)=27.133 E(ANGL)=32.727 | | E(DIHE)=9.040 E(IMPR)=11.304 E(VDW )=23.252 E(ELEC)=98.093 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13413.431 E(kin)=3408.013 temperature=201.609 | | Etotal =-16821.444 grad(E)=22.086 E(BOND)=1415.314 E(ANGL)=990.947 | | E(DIHE)=2901.023 E(IMPR)=237.902 E(VDW )=1124.244 E(ELEC)=-23587.478 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=82.085 | | 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)=-13397.822 E(kin)=3383.414 temperature=200.154 | | Etotal =-16781.236 grad(E)=22.223 E(BOND)=1427.574 E(ANGL)=1016.340 | | E(DIHE)=2893.528 E(IMPR)=228.000 E(VDW )=1134.666 E(ELEC)=-23584.775 | | E(HARM)=0.000 E(CDIH)=13.232 E(NCS )=0.000 E(NOE )=90.199 | | 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)=16.449 E(kin)=25.744 temperature=1.523 | | Etotal =29.427 grad(E)=0.200 E(BOND)=17.965 E(ANGL)=16.933 | | E(DIHE)=6.741 E(IMPR)=8.965 E(VDW )=32.137 E(ELEC)=29.789 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=4.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13266.697 E(kin)=3399.890 temperature=201.129 | | Etotal =-16666.587 grad(E)=22.448 E(BOND)=1439.499 E(ANGL)=1020.163 | | E(DIHE)=2897.905 E(IMPR)=231.323 E(VDW )=1088.794 E(ELEC)=-23446.640 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=89.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.177 E(kin)=31.983 temperature=1.892 | | Etotal =142.611 grad(E)=0.341 E(BOND)=26.081 E(ANGL)=29.662 | | E(DIHE)=8.891 E(IMPR)=10.937 E(VDW )=36.948 E(ELEC)=117.469 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00015 -0.03132 0.00450 ang. mom. [amu A/ps] : 6582.62372 -90808.02353-107150.00510 kin. ener. [Kcal/mol] : 0.33931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13870.966 E(kin)=2928.296 temperature=173.231 | | Etotal =-16799.262 grad(E)=22.161 E(BOND)=1392.685 E(ANGL)=1026.640 | | E(DIHE)=2901.023 E(IMPR)=247.019 E(VDW )=1124.244 E(ELEC)=-23587.478 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=82.085 | | 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 759595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14262.664 E(kin)=2966.436 temperature=175.487 | | Etotal =-17229.100 grad(E)=21.300 E(BOND)=1345.748 E(ANGL)=899.114 | | E(DIHE)=2881.644 E(IMPR)=208.037 E(VDW )=1082.925 E(ELEC)=-23752.717 | | E(HARM)=0.000 E(CDIH)=15.811 E(NCS )=0.000 E(NOE )=90.336 | | 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)=-14102.590 E(kin)=3006.864 temperature=177.878 | | Etotal =-17109.453 grad(E)=21.376 E(BOND)=1370.476 E(ANGL)=928.660 | | E(DIHE)=2884.578 E(IMPR)=211.885 E(VDW )=1126.821 E(ELEC)=-23736.461 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=92.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.594 E(kin)=31.139 temperature=1.842 | | Etotal =122.349 grad(E)=0.362 E(BOND)=25.807 E(ANGL)=30.780 | | E(DIHE)=8.286 E(IMPR)=9.719 E(VDW )=16.060 E(ELEC)=73.153 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14326.026 E(kin)=2941.378 temperature=174.004 | | Etotal =-17267.404 grad(E)=21.009 E(BOND)=1362.119 E(ANGL)=882.211 | | E(DIHE)=2892.909 E(IMPR)=192.600 E(VDW )=1180.461 E(ELEC)=-23878.782 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=91.257 | | 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)=-14289.542 E(kin)=2965.278 temperature=175.418 | | Etotal =-17254.820 grad(E)=21.044 E(BOND)=1351.342 E(ANGL)=896.623 | | E(DIHE)=2891.766 E(IMPR)=202.822 E(VDW )=1168.153 E(ELEC)=-23865.137 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=86.908 | | 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)=22.138 E(kin)=17.944 temperature=1.062 | | Etotal =29.325 grad(E)=0.185 E(BOND)=21.652 E(ANGL)=18.717 | | E(DIHE)=2.860 E(IMPR)=7.628 E(VDW )=43.681 E(ELEC)=60.193 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14196.066 E(kin)=2986.071 temperature=176.648 | | Etotal =-17182.137 grad(E)=21.210 E(BOND)=1360.909 E(ANGL)=912.642 | | E(DIHE)=2888.172 E(IMPR)=207.353 E(VDW )=1147.487 E(ELEC)=-23800.799 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=89.574 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.315 E(kin)=32.835 temperature=1.942 | | Etotal =114.880 grad(E)=0.332 E(BOND)=25.670 E(ANGL)=30.091 | | E(DIHE)=7.165 E(IMPR)=9.842 E(VDW )=38.860 E(ELEC)=92.880 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14305.797 E(kin)=2961.370 temperature=175.187 | | Etotal =-17267.167 grad(E)=21.021 E(BOND)=1312.039 E(ANGL)=897.822 | | E(DIHE)=2905.598 E(IMPR)=196.090 E(VDW )=1125.867 E(ELEC)=-23805.493 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=87.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14321.019 E(kin)=2955.999 temperature=174.869 | | Etotal =-17277.019 grad(E)=20.987 E(BOND)=1345.634 E(ANGL)=900.222 | | E(DIHE)=2895.180 E(IMPR)=196.210 E(VDW )=1171.083 E(ELEC)=-23880.626 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=83.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.884 E(kin)=23.140 temperature=1.369 | | Etotal =25.789 grad(E)=0.160 E(BOND)=26.855 E(ANGL)=14.189 | | E(DIHE)=7.267 E(IMPR)=7.667 E(VDW )=30.598 E(ELEC)=40.595 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.701 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14237.717 E(kin)=2976.047 temperature=176.055 | | Etotal =-17213.764 grad(E)=21.136 E(BOND)=1355.817 E(ANGL)=908.502 | | E(DIHE)=2890.508 E(IMPR)=203.639 E(VDW )=1155.352 E(ELEC)=-23827.408 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=87.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.744 E(kin)=33.139 temperature=1.960 | | Etotal =104.979 grad(E)=0.305 E(BOND)=27.047 E(ANGL)=26.552 | | E(DIHE)=7.921 E(IMPR)=10.572 E(VDW )=37.981 E(ELEC)=87.843 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=5.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14335.753 E(kin)=2945.062 temperature=174.222 | | Etotal =-17280.815 grad(E)=20.993 E(BOND)=1342.219 E(ANGL)=943.484 | | E(DIHE)=2889.896 E(IMPR)=201.593 E(VDW )=1184.964 E(ELEC)=-23949.741 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=93.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14304.553 E(kin)=2961.349 temperature=175.186 | | Etotal =-17265.902 grad(E)=21.056 E(BOND)=1348.762 E(ANGL)=904.238 | | E(DIHE)=2892.086 E(IMPR)=204.716 E(VDW )=1157.850 E(ELEC)=-23874.408 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=86.908 | | 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)=17.837 E(kin)=22.097 temperature=1.307 | | Etotal =28.531 grad(E)=0.160 E(BOND)=21.935 E(ANGL)=13.493 | | E(DIHE)=6.129 E(IMPR)=7.199 E(VDW )=23.398 E(ELEC)=52.391 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14254.426 E(kin)=2972.373 temperature=175.838 | | Etotal =-17226.799 grad(E)=21.116 E(BOND)=1354.054 E(ANGL)=907.436 | | E(DIHE)=2890.903 E(IMPR)=203.908 E(VDW )=1155.977 E(ELEC)=-23839.158 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=87.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.196 E(kin)=31.404 temperature=1.858 | | Etotal =94.756 grad(E)=0.278 E(BOND)=26.044 E(ANGL)=24.035 | | E(DIHE)=7.544 E(IMPR)=9.848 E(VDW )=34.927 E(ELEC)=82.992 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=5.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00746 0.02537 0.01039 ang. mom. [amu A/ps] : 37543.53878 -68760.94027-100234.53868 kin. ener. [Kcal/mol] : 0.27360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14697.637 E(kin)=2550.039 temperature=150.854 | | Etotal =-17247.675 grad(E)=21.158 E(BOND)=1332.042 E(ANGL)=977.472 | | E(DIHE)=2889.896 E(IMPR)=210.921 E(VDW )=1184.964 E(ELEC)=-23949.741 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=93.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15179.924 E(kin)=2566.047 temperature=151.801 | | Etotal =-17745.970 grad(E)=19.570 E(BOND)=1260.926 E(ANGL)=805.456 | | E(DIHE)=2897.922 E(IMPR)=176.258 E(VDW )=1205.602 E(ELEC)=-24196.086 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=93.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14999.434 E(kin)=2594.184 temperature=153.465 | | Etotal =-17593.619 grad(E)=20.020 E(BOND)=1283.770 E(ANGL)=835.919 | | E(DIHE)=2892.988 E(IMPR)=191.166 E(VDW )=1158.752 E(ELEC)=-24057.580 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=89.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.884 E(kin)=32.045 temperature=1.896 | | Etotal =121.365 grad(E)=0.297 E(BOND)=21.046 E(ANGL)=30.287 | | E(DIHE)=3.133 E(IMPR)=8.852 E(VDW )=21.540 E(ELEC)=85.815 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15271.616 E(kin)=2557.951 temperature=151.322 | | Etotal =-17829.568 grad(E)=19.365 E(BOND)=1217.946 E(ANGL)=806.058 | | E(DIHE)=2873.327 E(IMPR)=176.288 E(VDW )=1248.281 E(ELEC)=-24253.512 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=93.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15234.634 E(kin)=2546.219 temperature=150.628 | | Etotal =-17780.853 grad(E)=19.609 E(BOND)=1261.586 E(ANGL)=808.839 | | E(DIHE)=2875.629 E(IMPR)=179.538 E(VDW )=1240.306 E(ELEC)=-24241.882 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=85.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.314 E(kin)=14.541 temperature=0.860 | | Etotal =26.835 grad(E)=0.144 E(BOND)=19.078 E(ANGL)=13.094 | | E(DIHE)=7.179 E(IMPR)=5.321 E(VDW )=11.471 E(ELEC)=30.019 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15117.034 E(kin)=2570.202 temperature=152.047 | | Etotal =-17687.236 grad(E)=19.814 E(BOND)=1272.678 E(ANGL)=822.379 | | E(DIHE)=2884.308 E(IMPR)=185.352 E(VDW )=1199.529 E(ELEC)=-24149.731 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=87.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.534 E(kin)=34.559 temperature=2.044 | | Etotal =128.409 grad(E)=0.311 E(BOND)=22.945 E(ANGL)=26.976 | | E(DIHE)=10.296 E(IMPR)=9.335 E(VDW )=44.278 E(ELEC)=112.359 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15279.503 E(kin)=2533.518 temperature=149.876 | | Etotal =-17813.021 grad(E)=19.493 E(BOND)=1236.223 E(ANGL)=779.528 | | E(DIHE)=2889.557 E(IMPR)=176.684 E(VDW )=1311.291 E(ELEC)=-24308.767 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=89.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15275.625 E(kin)=2536.505 temperature=150.053 | | Etotal =-17812.130 grad(E)=19.561 E(BOND)=1252.896 E(ANGL)=793.201 | | E(DIHE)=2879.080 E(IMPR)=183.457 E(VDW )=1285.404 E(ELEC)=-24305.187 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=86.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.835 E(kin)=15.365 temperature=0.909 | | Etotal =17.026 grad(E)=0.111 E(BOND)=16.229 E(ANGL)=12.225 | | E(DIHE)=5.685 E(IMPR)=5.140 E(VDW )=18.684 E(ELEC)=25.515 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=5.032 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15169.898 E(kin)=2558.969 temperature=151.382 | | Etotal =-17728.867 grad(E)=19.730 E(BOND)=1266.084 E(ANGL)=812.653 | | E(DIHE)=2882.566 E(IMPR)=184.720 E(VDW )=1228.154 E(ELEC)=-24201.549 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=87.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.883 E(kin)=33.574 temperature=1.986 | | Etotal =120.647 grad(E)=0.287 E(BOND)=22.929 E(ANGL)=26.910 | | E(DIHE)=9.355 E(IMPR)=8.228 E(VDW )=55.337 E(ELEC)=118.337 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.098 | | 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 766134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15315.787 E(kin)=2526.153 temperature=149.441 | | Etotal =-17841.939 grad(E)=19.656 E(BOND)=1228.119 E(ANGL)=822.219 | | E(DIHE)=2876.500 E(IMPR)=188.010 E(VDW )=1306.963 E(ELEC)=-24353.501 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=76.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15303.197 E(kin)=2540.053 temperature=150.263 | | Etotal =-17843.250 grad(E)=19.511 E(BOND)=1256.953 E(ANGL)=805.325 | | E(DIHE)=2883.831 E(IMPR)=189.289 E(VDW )=1278.015 E(ELEC)=-24354.062 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=86.316 | | 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)=18.974 E(kin)=16.460 temperature=0.974 | | Etotal =23.008 grad(E)=0.122 E(BOND)=14.696 E(ANGL)=14.430 | | E(DIHE)=5.850 E(IMPR)=6.564 E(VDW )=23.919 E(ELEC)=20.957 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15203.223 E(kin)=2554.240 temperature=151.102 | | Etotal =-17757.463 grad(E)=19.675 E(BOND)=1263.801 E(ANGL)=810.821 | | E(DIHE)=2882.882 E(IMPR)=185.863 E(VDW )=1240.619 E(ELEC)=-24239.677 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=86.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.584 E(kin)=31.309 temperature=1.852 | | Etotal =116.199 grad(E)=0.273 E(BOND)=21.539 E(ANGL)=24.602 | | E(DIHE)=8.631 E(IMPR)=8.090 E(VDW )=53.906 E(ELEC)=122.368 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.02195 0.00034 0.02031 ang. mom. [amu A/ps] : 240279.13991 100568.15729 98764.59156 kin. ener. [Kcal/mol] : 0.30294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15672.279 E(kin)=2132.411 temperature=126.148 | | Etotal =-17804.690 grad(E)=19.845 E(BOND)=1228.119 E(ANGL)=853.228 | | E(DIHE)=2876.500 E(IMPR)=194.250 E(VDW )=1306.963 E(ELEC)=-24353.501 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=76.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16138.371 E(kin)=2147.008 temperature=127.012 | | Etotal =-18285.379 grad(E)=17.956 E(BOND)=1140.434 E(ANGL)=730.508 | | E(DIHE)=2892.518 E(IMPR)=167.052 E(VDW )=1304.352 E(ELEC)=-24617.946 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=86.474 | | 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)=-15956.031 E(kin)=2169.576 temperature=128.347 | | Etotal =-18125.607 grad(E)=18.371 E(BOND)=1179.759 E(ANGL)=754.939 | | E(DIHE)=2889.758 E(IMPR)=173.249 E(VDW )=1280.482 E(ELEC)=-24501.273 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=86.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.669 E(kin)=28.537 temperature=1.688 | | Etotal =125.469 grad(E)=0.388 E(BOND)=26.221 E(ANGL)=28.996 | | E(DIHE)=4.805 E(IMPR)=8.560 E(VDW )=19.258 E(ELEC)=74.057 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16235.626 E(kin)=2100.558 temperature=124.264 | | Etotal =-18336.184 grad(E)=17.966 E(BOND)=1143.104 E(ANGL)=739.349 | | E(DIHE)=2861.569 E(IMPR)=176.226 E(VDW )=1334.855 E(ELEC)=-24689.591 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=89.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16202.509 E(kin)=2123.950 temperature=125.647 | | Etotal =-18326.458 grad(E)=17.868 E(BOND)=1151.112 E(ANGL)=710.742 | | E(DIHE)=2876.065 E(IMPR)=165.575 E(VDW )=1331.429 E(ELEC)=-24659.459 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=86.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.223 E(kin)=13.472 temperature=0.797 | | Etotal =21.450 grad(E)=0.171 E(BOND)=17.585 E(ANGL)=14.933 | | E(DIHE)=7.475 E(IMPR)=5.267 E(VDW )=18.366 E(ELEC)=30.834 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16079.270 E(kin)=2146.763 temperature=126.997 | | Etotal =-18226.033 grad(E)=18.119 E(BOND)=1165.435 E(ANGL)=732.840 | | E(DIHE)=2882.911 E(IMPR)=169.412 E(VDW )=1305.955 E(ELEC)=-24580.366 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=86.249 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.629 E(kin)=31.912 temperature=1.888 | | Etotal =134.858 grad(E)=0.391 E(BOND)=26.524 E(ANGL)=31.941 | | E(DIHE)=9.293 E(IMPR)=8.076 E(VDW )=31.670 E(ELEC)=97.331 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16225.693 E(kin)=2126.508 temperature=125.799 | | Etotal =-18352.200 grad(E)=17.739 E(BOND)=1125.428 E(ANGL)=708.705 | | E(DIHE)=2890.071 E(IMPR)=162.202 E(VDW )=1347.070 E(ELEC)=-24681.177 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=86.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16226.988 E(kin)=2112.018 temperature=124.942 | | Etotal =-18339.006 grad(E)=17.817 E(BOND)=1150.597 E(ANGL)=711.083 | | E(DIHE)=2870.992 E(IMPR)=163.726 E(VDW )=1339.157 E(ELEC)=-24670.931 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=87.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.551 E(kin)=12.936 temperature=0.765 | | Etotal =16.207 grad(E)=0.121 E(BOND)=20.668 E(ANGL)=14.179 | | E(DIHE)=10.580 E(IMPR)=5.797 E(VDW )=7.895 E(ELEC)=20.171 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16128.509 E(kin)=2135.181 temperature=126.312 | | Etotal =-18263.691 grad(E)=18.019 E(BOND)=1160.489 E(ANGL)=725.588 | | E(DIHE)=2878.938 E(IMPR)=167.517 E(VDW )=1317.023 E(ELEC)=-24610.554 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=86.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.643 E(kin)=31.669 temperature=1.873 | | Etotal =122.671 grad(E)=0.357 E(BOND)=25.697 E(ANGL)=29.195 | | E(DIHE)=11.245 E(IMPR)=7.866 E(VDW )=30.568 E(ELEC)=90.961 | | E(HARM)=0.000 E(CDIH)=1.744 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 | ------------------------------------------------------------------------------- NBONDS: found 770243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16222.399 E(kin)=2105.902 temperature=124.580 | | Etotal =-18328.301 grad(E)=17.994 E(BOND)=1147.914 E(ANGL)=733.068 | | E(DIHE)=2883.480 E(IMPR)=165.497 E(VDW )=1398.860 E(ELEC)=-24760.363 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=92.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16231.284 E(kin)=2112.293 temperature=124.958 | | Etotal =-18343.576 grad(E)=17.848 E(BOND)=1153.285 E(ANGL)=707.693 | | E(DIHE)=2888.299 E(IMPR)=164.725 E(VDW )=1329.445 E(ELEC)=-24684.749 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=87.617 | | 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)=5.084 E(kin)=10.887 temperature=0.644 | | Etotal =11.645 grad(E)=0.111 E(BOND)=15.598 E(ANGL)=16.275 | | E(DIHE)=3.821 E(IMPR)=4.558 E(VDW )=37.924 E(ELEC)=41.374 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=4.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16154.203 E(kin)=2129.459 temperature=125.973 | | Etotal =-18283.662 grad(E)=17.976 E(BOND)=1158.688 E(ANGL)=721.114 | | E(DIHE)=2881.278 E(IMPR)=166.819 E(VDW )=1320.128 E(ELEC)=-24629.103 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=86.796 | | 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)=136.227 E(kin)=29.666 temperature=1.755 | | Etotal =111.878 grad(E)=0.323 E(BOND)=23.787 E(ANGL)=27.668 | | E(DIHE)=10.720 E(IMPR)=7.284 E(VDW )=33.004 E(ELEC)=87.553 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00461 0.01010 -0.02344 ang. mom. [amu A/ps] : 73988.81467 -17653.47329 117181.06271 kin. ener. [Kcal/mol] : 0.22800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16576.745 E(kin)=1726.657 temperature=102.145 | | Etotal =-18303.402 grad(E)=18.125 E(BOND)=1147.914 E(ANGL)=757.967 | | E(DIHE)=2883.480 E(IMPR)=165.497 E(VDW )=1398.860 E(ELEC)=-24760.363 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=92.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17093.256 E(kin)=1727.007 temperature=102.165 | | Etotal =-18820.263 grad(E)=16.125 E(BOND)=1058.717 E(ANGL)=627.292 | | E(DIHE)=2885.104 E(IMPR)=142.066 E(VDW )=1327.760 E(ELEC)=-24953.302 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=82.638 | | 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)=-16897.164 E(kin)=1752.983 temperature=103.702 | | Etotal =-18650.147 grad(E)=16.731 E(BOND)=1081.636 E(ANGL)=643.727 | | E(DIHE)=2885.313 E(IMPR)=150.840 E(VDW )=1322.281 E(ELEC)=-24830.842 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=87.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.943 E(kin)=30.884 temperature=1.827 | | Etotal =128.890 grad(E)=0.381 E(BOND)=23.943 E(ANGL)=30.296 | | E(DIHE)=2.984 E(IMPR)=5.250 E(VDW )=35.561 E(ELEC)=63.273 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17132.600 E(kin)=1682.058 temperature=99.506 | | Etotal =-18814.659 grad(E)=16.339 E(BOND)=1076.306 E(ANGL)=643.556 | | E(DIHE)=2880.405 E(IMPR)=153.087 E(VDW )=1437.490 E(ELEC)=-25097.607 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=83.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17117.158 E(kin)=1694.303 temperature=100.231 | | Etotal =-18811.462 grad(E)=16.220 E(BOND)=1058.372 E(ANGL)=625.864 | | E(DIHE)=2882.287 E(IMPR)=144.757 E(VDW )=1395.181 E(ELEC)=-25011.126 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=83.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.466 E(kin)=9.124 temperature=0.540 | | Etotal =10.607 grad(E)=0.082 E(BOND)=14.972 E(ANGL)=9.481 | | E(DIHE)=3.920 E(IMPR)=4.967 E(VDW )=32.406 E(ELEC)=50.331 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17007.161 E(kin)=1723.643 temperature=101.966 | | Etotal =-18730.804 grad(E)=16.475 E(BOND)=1070.004 E(ANGL)=634.796 | | E(DIHE)=2883.800 E(IMPR)=147.799 E(VDW )=1358.731 E(ELEC)=-24920.984 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=85.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.843 E(kin)=37.139 temperature=2.197 | | Etotal =121.935 grad(E)=0.376 E(BOND)=23.109 E(ANGL)=24.159 | | E(DIHE)=3.798 E(IMPR)=5.947 E(VDW )=49.859 E(ELEC)=106.743 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17178.924 E(kin)=1685.453 temperature=99.707 | | Etotal =-18864.377 grad(E)=16.170 E(BOND)=1053.804 E(ANGL)=631.374 | | E(DIHE)=2890.445 E(IMPR)=148.999 E(VDW )=1525.323 E(ELEC)=-25200.443 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=77.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17160.262 E(kin)=1696.212 temperature=100.344 | | Etotal =-18856.474 grad(E)=16.129 E(BOND)=1057.493 E(ANGL)=616.370 | | E(DIHE)=2883.750 E(IMPR)=144.124 E(VDW )=1467.594 E(ELEC)=-25120.300 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=84.150 | | 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)=10.728 E(kin)=14.055 temperature=0.831 | | Etotal =14.743 grad(E)=0.137 E(BOND)=15.097 E(ANGL)=11.646 | | E(DIHE)=3.149 E(IMPR)=6.600 E(VDW )=24.869 E(ELEC)=35.203 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17058.195 E(kin)=1714.499 temperature=101.425 | | Etotal =-18772.694 grad(E)=16.360 E(BOND)=1065.834 E(ANGL)=628.654 | | E(DIHE)=2883.783 E(IMPR)=146.574 E(VDW )=1395.019 E(ELEC)=-24987.423 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=85.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.710 E(kin)=33.950 temperature=2.008 | | Etotal =116.164 grad(E)=0.357 E(BOND)=21.605 E(ANGL)=22.578 | | E(DIHE)=3.595 E(IMPR)=6.411 E(VDW )=67.060 E(ELEC)=129.758 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17161.460 E(kin)=1707.647 temperature=101.020 | | Etotal =-18869.107 grad(E)=16.159 E(BOND)=1057.431 E(ANGL)=624.855 | | E(DIHE)=2886.059 E(IMPR)=145.198 E(VDW )=1428.280 E(ELEC)=-25102.458 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=79.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17161.365 E(kin)=1688.780 temperature=99.904 | | Etotal =-18850.145 grad(E)=16.139 E(BOND)=1058.509 E(ANGL)=624.737 | | E(DIHE)=2891.285 E(IMPR)=144.959 E(VDW )=1473.519 E(ELEC)=-25136.066 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=82.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.771 E(kin)=9.647 temperature=0.571 | | Etotal =10.618 grad(E)=0.092 E(BOND)=12.284 E(ANGL)=10.633 | | E(DIHE)=3.076 E(IMPR)=4.401 E(VDW )=34.472 E(ELEC)=41.285 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17083.987 E(kin)=1708.069 temperature=101.045 | | Etotal =-18792.057 grad(E)=16.305 E(BOND)=1064.003 E(ANGL)=627.675 | | E(DIHE)=2885.659 E(IMPR)=146.170 E(VDW )=1414.644 E(ELEC)=-25024.583 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=84.501 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.935 E(kin)=31.808 temperature=1.882 | | Etotal =106.177 grad(E)=0.326 E(BOND)=19.946 E(ANGL)=20.334 | | E(DIHE)=4.755 E(IMPR)=6.013 E(VDW )=69.464 E(ELEC)=131.137 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.02961 -0.01190 0.01114 ang. mom. [amu A/ps] :-100791.97808 78326.13585 -34287.40289 kin. ener. [Kcal/mol] : 0.38712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17621.830 E(kin)=1247.277 temperature=73.786 | | Etotal =-18869.107 grad(E)=16.159 E(BOND)=1057.431 E(ANGL)=624.855 | | E(DIHE)=2886.059 E(IMPR)=145.198 E(VDW )=1428.280 E(ELEC)=-25102.458 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=79.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18025.802 E(kin)=1277.868 temperature=75.595 | | Etotal =-19303.670 grad(E)=14.143 E(BOND)=960.838 E(ANGL)=532.110 | | E(DIHE)=2871.569 E(IMPR)=127.611 E(VDW )=1526.010 E(ELEC)=-25414.690 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=83.289 | | 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)=-17872.354 E(kin)=1317.276 temperature=77.927 | | Etotal =-19189.630 grad(E)=14.464 E(BOND)=983.164 E(ANGL)=547.995 | | E(DIHE)=2877.616 E(IMPR)=127.841 E(VDW )=1444.394 E(ELEC)=-25265.128 | | E(HARM)=0.000 E(CDIH)=10.780 E(NCS )=0.000 E(NOE )=83.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.665 E(kin)=30.070 temperature=1.779 | | Etotal =107.292 grad(E)=0.508 E(BOND)=17.610 E(ANGL)=21.269 | | E(DIHE)=4.147 E(IMPR)=5.347 E(VDW )=39.541 E(ELEC)=106.096 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18096.772 E(kin)=1273.791 temperature=75.354 | | Etotal =-19370.563 grad(E)=13.745 E(BOND)=966.660 E(ANGL)=518.282 | | E(DIHE)=2872.696 E(IMPR)=123.340 E(VDW )=1494.225 E(ELEC)=-25435.993 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=81.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18072.951 E(kin)=1276.058 temperature=75.488 | | Etotal =-19349.008 grad(E)=13.944 E(BOND)=963.172 E(ANGL)=521.449 | | E(DIHE)=2873.583 E(IMPR)=120.554 E(VDW )=1521.449 E(ELEC)=-25442.214 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=83.485 | | 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)=20.979 E(kin)=15.114 temperature=0.894 | | Etotal =22.384 grad(E)=0.303 E(BOND)=11.606 E(ANGL)=14.193 | | E(DIHE)=2.496 E(IMPR)=5.066 E(VDW )=13.019 E(ELEC)=12.849 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=3.424 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17972.652 E(kin)=1296.667 temperature=76.708 | | Etotal =-19269.319 grad(E)=14.204 E(BOND)=973.168 E(ANGL)=534.722 | | E(DIHE)=2875.600 E(IMPR)=124.198 E(VDW )=1482.922 E(ELEC)=-25353.671 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=83.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.817 E(kin)=31.481 temperature=1.862 | | Etotal =111.160 grad(E)=0.492 E(BOND)=17.954 E(ANGL)=22.430 | | E(DIHE)=3.973 E(IMPR)=6.356 E(VDW )=48.485 E(ELEC)=116.407 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18078.888 E(kin)=1277.861 temperature=75.595 | | Etotal =-19356.748 grad(E)=13.651 E(BOND)=962.935 E(ANGL)=526.287 | | E(DIHE)=2881.673 E(IMPR)=128.280 E(VDW )=1501.168 E(ELEC)=-25447.036 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=79.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18087.262 E(kin)=1265.663 temperature=74.873 | | Etotal =-19352.924 grad(E)=13.910 E(BOND)=957.838 E(ANGL)=521.741 | | E(DIHE)=2875.779 E(IMPR)=121.308 E(VDW )=1505.279 E(ELEC)=-25428.179 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=83.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.579 E(kin)=9.655 temperature=0.571 | | Etotal =12.071 grad(E)=0.167 E(BOND)=10.591 E(ANGL)=9.759 | | E(DIHE)=3.513 E(IMPR)=4.010 E(VDW )=9.407 E(ELEC)=16.210 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18010.855 E(kin)=1286.332 temperature=76.096 | | Etotal =-19297.188 grad(E)=14.106 E(BOND)=968.058 E(ANGL)=530.395 | | E(DIHE)=2875.659 E(IMPR)=123.235 E(VDW )=1490.374 E(ELEC)=-25378.507 | | E(HARM)=0.000 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=83.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.700 E(kin)=30.090 temperature=1.780 | | Etotal =99.195 grad(E)=0.436 E(BOND)=17.450 E(ANGL)=20.114 | | E(DIHE)=3.827 E(IMPR)=5.843 E(VDW )=41.326 E(ELEC)=101.759 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18077.556 E(kin)=1268.799 temperature=75.059 | | Etotal =-19346.355 grad(E)=13.942 E(BOND)=968.112 E(ANGL)=566.338 | | E(DIHE)=2874.597 E(IMPR)=120.285 E(VDW )=1497.831 E(ELEC)=-25466.177 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=82.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18089.454 E(kin)=1267.656 temperature=74.991 | | Etotal =-19357.110 grad(E)=13.911 E(BOND)=960.616 E(ANGL)=527.956 | | E(DIHE)=2879.212 E(IMPR)=120.978 E(VDW )=1507.327 E(ELEC)=-25446.597 | | E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=83.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.892 E(kin)=9.027 temperature=0.534 | | Etotal =12.251 grad(E)=0.121 E(BOND)=10.053 E(ANGL)=12.479 | | E(DIHE)=2.249 E(IMPR)=3.610 E(VDW )=12.267 E(ELEC)=14.813 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.644 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18030.505 E(kin)=1281.663 temperature=75.820 | | Etotal =-19312.168 grad(E)=14.057 E(BOND)=966.197 E(ANGL)=529.785 | | E(DIHE)=2876.547 E(IMPR)=122.670 E(VDW )=1494.612 E(ELEC)=-25395.529 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=83.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.667 E(kin)=27.655 temperature=1.636 | | Etotal =89.947 grad(E)=0.392 E(BOND)=16.249 E(ANGL)=18.533 | | E(DIHE)=3.823 E(IMPR)=5.461 E(VDW )=37.045 E(ELEC)=93.222 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.03489 -0.01031 -0.01313 ang. mom. [amu A/ps] : 25820.31179 33088.42363 -54944.01375 kin. ener. [Kcal/mol] : 0.50682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18515.094 E(kin)=831.261 temperature=49.175 | | Etotal =-19346.355 grad(E)=13.942 E(BOND)=968.112 E(ANGL)=566.338 | | E(DIHE)=2874.597 E(IMPR)=120.285 E(VDW )=1497.831 E(ELEC)=-25466.177 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=82.376 | | 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 777419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18949.612 E(kin)=855.966 temperature=50.637 | | Etotal =-19805.579 grad(E)=11.366 E(BOND)=863.797 E(ANGL)=440.553 | | E(DIHE)=2880.064 E(IMPR)=101.662 E(VDW )=1526.708 E(ELEC)=-25708.026 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=80.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18788.180 E(kin)=898.117 temperature=53.130 | | Etotal =-19686.297 grad(E)=11.864 E(BOND)=875.865 E(ANGL)=457.141 | | E(DIHE)=2876.922 E(IMPR)=106.858 E(VDW )=1485.770 E(ELEC)=-25578.877 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=81.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.535 E(kin)=30.504 temperature=1.805 | | Etotal =112.295 grad(E)=0.527 E(BOND)=20.734 E(ANGL)=24.041 | | E(DIHE)=2.773 E(IMPR)=4.775 E(VDW )=15.849 E(ELEC)=75.779 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19007.715 E(kin)=843.923 temperature=49.924 | | Etotal =-19851.639 grad(E)=11.191 E(BOND)=864.030 E(ANGL)=415.644 | | E(DIHE)=2876.599 E(IMPR)=104.346 E(VDW )=1553.597 E(ELEC)=-25752.092 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=77.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18990.386 E(kin)=851.925 temperature=50.398 | | Etotal =-19842.311 grad(E)=11.226 E(BOND)=855.007 E(ANGL)=424.095 | | E(DIHE)=2877.999 E(IMPR)=98.828 E(VDW )=1555.796 E(ELEC)=-25742.998 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=81.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.460 E(kin)=10.990 temperature=0.650 | | Etotal =17.173 grad(E)=0.189 E(BOND)=11.700 E(ANGL)=8.956 | | E(DIHE)=1.788 E(IMPR)=3.211 E(VDW )=8.438 E(ELEC)=23.074 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=2.473 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18889.283 E(kin)=875.021 temperature=51.764 | | Etotal =-19764.304 grad(E)=11.545 E(BOND)=865.436 E(ANGL)=440.618 | | E(DIHE)=2877.460 E(IMPR)=102.843 E(VDW )=1520.783 E(ELEC)=-25660.938 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=81.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.435 E(kin)=32.543 temperature=1.925 | | Etotal =111.972 grad(E)=0.508 E(BOND)=19.803 E(ANGL)=24.538 | | E(DIHE)=2.395 E(IMPR)=5.716 E(VDW )=37.244 E(ELEC)=99.355 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19003.123 E(kin)=852.192 temperature=50.414 | | Etotal =-19855.315 grad(E)=11.062 E(BOND)=846.925 E(ANGL)=422.981 | | E(DIHE)=2876.865 E(IMPR)=103.972 E(VDW )=1548.956 E(ELEC)=-25742.344 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=79.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19005.425 E(kin)=844.780 temperature=49.975 | | Etotal =-19850.205 grad(E)=11.164 E(BOND)=853.358 E(ANGL)=420.261 | | E(DIHE)=2876.922 E(IMPR)=101.071 E(VDW )=1571.348 E(ELEC)=-25762.330 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=80.675 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.236 E(kin)=7.479 temperature=0.442 | | Etotal =7.748 grad(E)=0.130 E(BOND)=12.158 E(ANGL)=7.889 | | E(DIHE)=2.622 E(IMPR)=2.702 E(VDW )=14.550 E(ELEC)=12.801 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.341 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18927.997 E(kin)=864.941 temperature=51.168 | | Etotal =-19792.938 grad(E)=11.418 E(BOND)=861.410 E(ANGL)=433.832 | | E(DIHE)=2877.281 E(IMPR)=102.253 E(VDW )=1537.638 E(ELEC)=-25694.735 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=80.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.342 E(kin)=30.462 temperature=1.802 | | Etotal =100.091 grad(E)=0.458 E(BOND)=18.524 E(ANGL)=22.677 | | E(DIHE)=2.486 E(IMPR)=4.992 E(VDW )=39.541 E(ELEC)=94.446 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=2.348 | | 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 779097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18960.958 E(kin)=831.347 temperature=49.180 | | Etotal =-19792.305 grad(E)=11.561 E(BOND)=858.497 E(ANGL)=461.452 | | E(DIHE)=2874.822 E(IMPR)=105.775 E(VDW )=1525.749 E(ELEC)=-25708.525 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=80.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18987.328 E(kin)=839.871 temperature=49.685 | | Etotal =-19827.199 grad(E)=11.228 E(BOND)=856.469 E(ANGL)=435.857 | | E(DIHE)=2874.069 E(IMPR)=101.018 E(VDW )=1520.478 E(ELEC)=-25706.238 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=81.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.276 E(kin)=6.185 temperature=0.366 | | Etotal =15.454 grad(E)=0.150 E(BOND)=12.263 E(ANGL)=6.707 | | E(DIHE)=2.336 E(IMPR)=3.558 E(VDW )=11.243 E(ELEC)=21.110 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=2.027 | | 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)=-18942.830 E(kin)=858.673 temperature=50.797 | | Etotal =-19801.503 grad(E)=11.371 E(BOND)=860.175 E(ANGL)=434.338 | | E(DIHE)=2876.478 E(IMPR)=101.944 E(VDW )=1533.348 E(ELEC)=-25697.611 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=81.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.559 E(kin)=28.694 temperature=1.697 | | Etotal =88.281 grad(E)=0.412 E(BOND)=17.307 E(ANGL)=19.942 | | E(DIHE)=2.816 E(IMPR)=4.705 E(VDW )=35.488 E(ELEC)=82.621 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.276 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : -0.01017 0.00433 -0.00765 ang. mom. [amu A/ps] : 5853.15869 -24102.91331 -76666.35503 kin. ener. [Kcal/mol] : 0.06122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19364.816 E(kin)=427.489 temperature=25.289 | | Etotal =-19792.305 grad(E)=11.561 E(BOND)=858.497 E(ANGL)=461.452 | | E(DIHE)=2874.822 E(IMPR)=105.775 E(VDW )=1525.749 E(ELEC)=-25708.525 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=80.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19841.433 E(kin)=441.778 temperature=26.134 | | Etotal =-20283.211 grad(E)=7.888 E(BOND)=751.606 E(ANGL)=333.535 | | E(DIHE)=2871.936 E(IMPR)=77.942 E(VDW )=1591.572 E(ELEC)=-25996.056 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=78.463 | | 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)=-19673.029 E(kin)=480.474 temperature=28.424 | | Etotal =-20153.503 grad(E)=8.696 E(BOND)=771.078 E(ANGL)=360.821 | | E(DIHE)=2871.541 E(IMPR)=84.266 E(VDW )=1530.756 E(ELEC)=-25861.393 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=81.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.657 E(kin)=33.511 temperature=1.982 | | Etotal =115.159 grad(E)=0.714 E(BOND)=21.061 E(ANGL)=23.379 | | E(DIHE)=1.747 E(IMPR)=4.954 E(VDW )=25.438 E(ELEC)=88.404 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19900.729 E(kin)=425.682 temperature=25.182 | | Etotal =-20326.411 grad(E)=7.681 E(BOND)=750.468 E(ANGL)=321.035 | | E(DIHE)=2873.841 E(IMPR)=80.031 E(VDW )=1645.261 E(ELEC)=-26083.877 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=78.941 | | 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)=-19878.375 E(kin)=429.399 temperature=25.402 | | Etotal =-20307.774 grad(E)=7.818 E(BOND)=749.819 E(ANGL)=330.240 | | E(DIHE)=2871.989 E(IMPR)=78.999 E(VDW )=1637.755 E(ELEC)=-26063.910 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=79.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.830 E(kin)=7.842 temperature=0.464 | | Etotal =14.951 grad(E)=0.217 E(BOND)=7.559 E(ANGL)=5.811 | | E(DIHE)=1.255 E(IMPR)=2.197 E(VDW )=16.986 E(ELEC)=23.997 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=1.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19775.702 E(kin)=454.937 temperature=26.913 | | Etotal =-20230.638 grad(E)=8.257 E(BOND)=760.448 E(ANGL)=345.531 | | E(DIHE)=2871.765 E(IMPR)=81.632 E(VDW )=1584.255 E(ELEC)=-25962.652 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=80.496 | | 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)=144.865 E(kin)=35.276 temperature=2.087 | | Etotal =112.661 grad(E)=0.687 E(BOND)=19.061 E(ANGL)=22.890 | | E(DIHE)=1.537 E(IMPR)=4.649 E(VDW )=57.706 E(ELEC)=120.203 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19894.054 E(kin)=424.940 temperature=25.138 | | Etotal =-20318.994 grad(E)=7.726 E(BOND)=753.546 E(ANGL)=331.957 | | E(DIHE)=2876.428 E(IMPR)=75.197 E(VDW )=1607.087 E(ELEC)=-26050.919 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=79.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19899.339 E(kin)=421.834 temperature=24.955 | | Etotal =-20321.173 grad(E)=7.727 E(BOND)=747.816 E(ANGL)=327.551 | | E(DIHE)=2875.708 E(IMPR)=75.409 E(VDW )=1628.632 E(ELEC)=-26063.393 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=79.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.736 E(kin)=5.255 temperature=0.311 | | Etotal =5.935 grad(E)=0.133 E(BOND)=5.742 E(ANGL)=4.023 | | E(DIHE)=1.319 E(IMPR)=2.109 E(VDW )=9.432 E(ELEC)=14.055 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19816.914 E(kin)=443.902 temperature=26.260 | | Etotal =-20260.816 grad(E)=8.080 E(BOND)=756.237 E(ANGL)=339.537 | | E(DIHE)=2873.079 E(IMPR)=79.558 E(VDW )=1599.047 E(ELEC)=-25996.232 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=80.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.871 E(kin)=32.899 temperature=1.946 | | Etotal =101.463 grad(E)=0.619 E(BOND)=16.990 E(ANGL)=20.653 | | E(DIHE)=2.369 E(IMPR)=4.950 E(VDW )=51.839 E(ELEC)=109.333 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19855.566 E(kin)=408.046 temperature=24.139 | | Etotal =-20263.611 grad(E)=8.241 E(BOND)=758.528 E(ANGL)=359.030 | | E(DIHE)=2874.399 E(IMPR)=81.047 E(VDW )=1566.252 E(ELEC)=-25993.741 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=82.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19880.888 E(kin)=417.725 temperature=24.712 | | Etotal =-20298.614 grad(E)=7.811 E(BOND)=748.638 E(ANGL)=338.970 | | E(DIHE)=2872.926 E(IMPR)=78.970 E(VDW )=1581.850 E(ELEC)=-26007.983 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=80.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.578 E(kin)=5.281 temperature=0.312 | | Etotal =15.596 grad(E)=0.174 E(BOND)=5.184 E(ANGL)=6.205 | | E(DIHE)=2.598 E(IMPR)=1.781 E(VDW )=12.043 E(ELEC)=19.873 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=1.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19832.908 E(kin)=437.358 temperature=25.873 | | Etotal =-20270.266 grad(E)=8.013 E(BOND)=754.338 E(ANGL)=339.396 | | E(DIHE)=2873.041 E(IMPR)=79.411 E(VDW )=1594.748 E(ELEC)=-25999.170 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=80.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.683 E(kin)=30.777 temperature=1.821 | | Etotal =89.721 grad(E)=0.555 E(BOND)=15.299 E(ANGL)=18.155 | | E(DIHE)=2.429 E(IMPR)=4.386 E(VDW )=45.904 E(ELEC)=95.341 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=1.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51242 16.23359 -24.83293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20263.611 grad(E)=8.241 E(BOND)=758.528 E(ANGL)=359.030 | | E(DIHE)=2874.399 E(IMPR)=81.047 E(VDW )=1566.252 E(ELEC)=-25993.741 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=82.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20271.720 grad(E)=7.977 E(BOND)=754.914 E(ANGL)=355.463 | | E(DIHE)=2874.370 E(IMPR)=80.179 E(VDW )=1566.164 E(ELEC)=-25993.611 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=82.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20332.728 grad(E)=5.833 E(BOND)=726.471 E(ANGL)=328.609 | | E(DIHE)=2874.150 E(IMPR)=74.855 E(VDW )=1565.454 E(ELEC)=-25992.441 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=81.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-20391.261 grad(E)=5.251 E(BOND)=688.676 E(ANGL)=302.733 | | E(DIHE)=2873.899 E(IMPR)=79.809 E(VDW )=1564.369 E(ELEC)=-25989.725 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=81.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20402.808 grad(E)=8.059 E(BOND)=666.904 E(ANGL)=298.316 | | E(DIHE)=2874.072 E(IMPR)=95.668 E(VDW )=1562.725 E(ELEC)=-25988.581 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=80.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20420.416 grad(E)=3.918 E(BOND)=673.219 E(ANGL)=298.724 | | E(DIHE)=2873.956 E(IMPR)=70.947 E(VDW )=1563.367 E(ELEC)=-25989.082 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=80.736 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20446.263 grad(E)=2.582 E(BOND)=661.269 E(ANGL)=291.318 | | E(DIHE)=2874.048 E(IMPR)=66.487 E(VDW )=1562.353 E(ELEC)=-25989.821 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=80.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-20460.216 grad(E)=2.779 E(BOND)=655.453 E(ANGL)=285.313 | | E(DIHE)=2874.302 E(IMPR)=66.817 E(VDW )=1561.139 E(ELEC)=-25990.889 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=79.832 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20469.862 grad(E)=4.411 E(BOND)=652.267 E(ANGL)=280.259 | | E(DIHE)=2874.268 E(IMPR)=71.490 E(VDW )=1559.650 E(ELEC)=-25994.627 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=79.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-20473.397 grad(E)=2.749 E(BOND)=652.346 E(ANGL)=281.236 | | E(DIHE)=2874.246 E(IMPR)=64.921 E(VDW )=1560.116 E(ELEC)=-25993.350 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=79.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20485.458 grad(E)=3.094 E(BOND)=649.008 E(ANGL)=277.130 | | E(DIHE)=2874.199 E(IMPR)=66.212 E(VDW )=1558.807 E(ELEC)=-25997.402 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=79.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20485.510 grad(E)=2.899 E(BOND)=649.071 E(ANGL)=277.295 | | E(DIHE)=2874.200 E(IMPR)=65.583 E(VDW )=1558.881 E(ELEC)=-25997.154 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=79.158 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20502.328 grad(E)=1.736 E(BOND)=647.239 E(ANGL)=273.492 | | E(DIHE)=2874.129 E(IMPR)=61.268 E(VDW )=1557.414 E(ELEC)=-26002.244 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=78.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20505.316 grad(E)=2.161 E(BOND)=648.513 E(ANGL)=272.609 | | E(DIHE)=2874.143 E(IMPR)=61.989 E(VDW )=1556.641 E(ELEC)=-26005.465 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=78.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20519.776 grad(E)=1.823 E(BOND)=647.228 E(ANGL)=269.023 | | E(DIHE)=2873.386 E(IMPR)=61.648 E(VDW )=1554.771 E(ELEC)=-26012.359 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=79.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20521.351 grad(E)=2.465 E(BOND)=648.493 E(ANGL)=268.483 | | E(DIHE)=2873.070 E(IMPR)=63.334 E(VDW )=1554.038 E(ELEC)=-26015.491 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20535.739 grad(E)=3.130 E(BOND)=650.544 E(ANGL)=265.016 | | E(DIHE)=2873.049 E(IMPR)=65.670 E(VDW )=1551.663 E(ELEC)=-26028.724 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=79.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20535.892 grad(E)=2.830 E(BOND)=650.056 E(ANGL)=265.125 | | E(DIHE)=2873.043 E(IMPR)=64.529 E(VDW )=1551.846 E(ELEC)=-26027.497 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=79.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20551.639 grad(E)=2.255 E(BOND)=650.847 E(ANGL)=262.957 | | E(DIHE)=2873.531 E(IMPR)=63.864 E(VDW )=1550.239 E(ELEC)=-26040.370 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=80.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20551.749 grad(E)=2.446 E(BOND)=651.247 E(ANGL)=263.012 | | E(DIHE)=2873.582 E(IMPR)=64.475 E(VDW )=1550.136 E(ELEC)=-26041.532 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=80.386 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20564.300 grad(E)=2.284 E(BOND)=650.805 E(ANGL)=261.367 | | E(DIHE)=2873.609 E(IMPR)=63.977 E(VDW )=1549.364 E(ELEC)=-26051.248 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=80.828 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20564.345 grad(E)=2.423 E(BOND)=650.979 E(ANGL)=261.352 | | E(DIHE)=2873.614 E(IMPR)=64.372 E(VDW )=1549.338 E(ELEC)=-26051.859 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=80.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20571.236 grad(E)=2.893 E(BOND)=652.869 E(ANGL)=260.220 | | E(DIHE)=2873.274 E(IMPR)=65.942 E(VDW )=1548.771 E(ELEC)=-26060.837 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=81.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20572.914 grad(E)=1.863 E(BOND)=651.376 E(ANGL)=260.115 | | E(DIHE)=2873.365 E(IMPR)=63.168 E(VDW )=1548.858 E(ELEC)=-26058.094 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=81.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20579.589 grad(E)=1.301 E(BOND)=650.772 E(ANGL)=259.537 | | E(DIHE)=2873.233 E(IMPR)=61.344 E(VDW )=1548.438 E(ELEC)=-26061.288 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=81.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20580.337 grad(E)=1.698 E(BOND)=651.108 E(ANGL)=259.624 | | E(DIHE)=2873.185 E(IMPR)=61.798 E(VDW )=1548.295 E(ELEC)=-26062.769 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=81.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-20587.806 grad(E)=1.930 E(BOND)=649.789 E(ANGL)=259.051 | | E(DIHE)=2872.931 E(IMPR)=61.558 E(VDW )=1548.049 E(ELEC)=-26067.332 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=80.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-20588.153 grad(E)=2.402 E(BOND)=649.801 E(ANGL)=259.145 | | E(DIHE)=2872.871 E(IMPR)=62.462 E(VDW )=1548.026 E(ELEC)=-26068.544 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=80.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20596.087 grad(E)=1.836 E(BOND)=649.631 E(ANGL)=259.540 | | E(DIHE)=2872.561 E(IMPR)=61.419 E(VDW )=1548.068 E(ELEC)=-26075.051 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=80.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20596.089 grad(E)=1.864 E(BOND)=649.652 E(ANGL)=259.562 | | E(DIHE)=2872.557 E(IMPR)=61.480 E(VDW )=1548.072 E(ELEC)=-26075.151 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=80.497 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20603.344 grad(E)=1.193 E(BOND)=648.566 E(ANGL)=258.949 | | E(DIHE)=2872.460 E(IMPR)=60.476 E(VDW )=1548.170 E(ELEC)=-26079.565 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=80.268 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-20605.996 grad(E)=1.454 E(BOND)=649.313 E(ANGL)=259.357 | | E(DIHE)=2872.391 E(IMPR)=61.225 E(VDW )=1548.470 E(ELEC)=-26084.275 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=80.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20611.499 grad(E)=1.726 E(BOND)=648.422 E(ANGL)=257.765 | | E(DIHE)=2872.693 E(IMPR)=61.445 E(VDW )=1548.672 E(ELEC)=-26087.797 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=79.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-20611.541 grad(E)=1.584 E(BOND)=648.344 E(ANGL)=257.807 | | E(DIHE)=2872.665 E(IMPR)=61.199 E(VDW )=1548.645 E(ELEC)=-26087.516 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=79.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-20614.957 grad(E)=2.275 E(BOND)=647.382 E(ANGL)=256.577 | | E(DIHE)=2872.737 E(IMPR)=62.684 E(VDW )=1549.093 E(ELEC)=-26090.498 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=79.794 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20615.548 grad(E)=1.585 E(BOND)=647.404 E(ANGL)=256.699 | | E(DIHE)=2872.712 E(IMPR)=61.244 E(VDW )=1548.941 E(ELEC)=-26089.675 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=79.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20621.249 grad(E)=1.211 E(BOND)=646.573 E(ANGL)=255.829 | | E(DIHE)=2872.532 E(IMPR)=60.616 E(VDW )=1549.377 E(ELEC)=-26093.255 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=79.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-20622.488 grad(E)=1.749 E(BOND)=646.789 E(ANGL)=255.754 | | E(DIHE)=2872.423 E(IMPR)=61.535 E(VDW )=1549.791 E(ELEC)=-26095.857 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-20625.924 grad(E)=2.687 E(BOND)=648.412 E(ANGL)=256.849 | | E(DIHE)=2872.162 E(IMPR)=63.336 E(VDW )=1551.007 E(ELEC)=-26104.890 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=79.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20627.100 grad(E)=1.686 E(BOND)=647.519 E(ANGL)=256.200 | | E(DIHE)=2872.239 E(IMPR)=61.120 E(VDW )=1550.546 E(ELEC)=-26101.870 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=79.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20632.246 grad(E)=1.205 E(BOND)=648.420 E(ANGL)=256.689 | | E(DIHE)=2872.087 E(IMPR)=60.293 E(VDW )=1551.461 E(ELEC)=-26108.312 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=79.887 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20632.463 grad(E)=1.447 E(BOND)=648.914 E(ANGL)=256.978 | | E(DIHE)=2872.057 E(IMPR)=60.670 E(VDW )=1551.722 E(ELEC)=-26109.924 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=79.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20637.518 grad(E)=1.135 E(BOND)=649.121 E(ANGL)=256.900 | | E(DIHE)=2871.832 E(IMPR)=59.889 E(VDW )=1552.900 E(ELEC)=-26115.098 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=79.831 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20637.951 grad(E)=1.473 E(BOND)=649.625 E(ANGL)=257.136 | | E(DIHE)=2871.755 E(IMPR)=60.356 E(VDW )=1553.409 E(ELEC)=-26117.109 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=79.815 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20640.720 grad(E)=2.415 E(BOND)=649.952 E(ANGL)=256.259 | | E(DIHE)=2871.486 E(IMPR)=62.345 E(VDW )=1555.396 E(ELEC)=-26122.820 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=79.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-20641.621 grad(E)=1.539 E(BOND)=649.496 E(ANGL)=256.356 | | E(DIHE)=2871.568 E(IMPR)=60.475 E(VDW )=1554.698 E(ELEC)=-26120.937 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=79.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20646.161 grad(E)=0.960 E(BOND)=649.461 E(ANGL)=255.203 | | E(DIHE)=2871.576 E(IMPR)=59.466 E(VDW )=1556.099 E(ELEC)=-26124.565 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=79.557 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-20646.431 grad(E)=1.164 E(BOND)=649.784 E(ANGL)=255.054 | | E(DIHE)=2871.586 E(IMPR)=59.688 E(VDW )=1556.569 E(ELEC)=-26125.682 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=79.506 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20650.257 grad(E)=0.899 E(BOND)=650.169 E(ANGL)=254.305 | | E(DIHE)=2871.645 E(IMPR)=59.334 E(VDW )=1557.788 E(ELEC)=-26129.954 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=79.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-20650.956 grad(E)=1.271 E(BOND)=651.018 E(ANGL)=254.213 | | E(DIHE)=2871.698 E(IMPR)=59.767 E(VDW )=1558.630 E(ELEC)=-26132.701 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=79.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20653.609 grad(E)=2.102 E(BOND)=651.686 E(ANGL)=253.680 | | E(DIHE)=2871.964 E(IMPR)=61.161 E(VDW )=1561.165 E(ELEC)=-26139.376 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=79.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-20654.156 grad(E)=1.439 E(BOND)=651.264 E(ANGL)=253.689 | | E(DIHE)=2871.878 E(IMPR)=59.852 E(VDW )=1560.394 E(ELEC)=-26137.430 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=79.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20657.772 grad(E)=1.168 E(BOND)=650.393 E(ANGL)=253.172 | | E(DIHE)=2872.046 E(IMPR)=59.545 E(VDW )=1562.378 E(ELEC)=-26141.353 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=79.118 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-20657.834 grad(E)=1.325 E(BOND)=650.374 E(ANGL)=253.170 | | E(DIHE)=2872.075 E(IMPR)=59.762 E(VDW )=1562.685 E(ELEC)=-26141.933 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=79.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20660.669 grad(E)=1.292 E(BOND)=648.674 E(ANGL)=252.952 | | E(DIHE)=2872.049 E(IMPR)=59.505 E(VDW )=1564.827 E(ELEC)=-26144.855 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=79.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20660.693 grad(E)=1.180 E(BOND)=648.765 E(ANGL)=252.936 | | E(DIHE)=2872.050 E(IMPR)=59.361 E(VDW )=1564.645 E(ELEC)=-26144.615 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=79.205 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20663.212 grad(E)=0.887 E(BOND)=647.466 E(ANGL)=252.805 | | E(DIHE)=2871.897 E(IMPR)=58.836 E(VDW )=1566.277 E(ELEC)=-26146.914 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=79.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20663.244 grad(E)=0.987 E(BOND)=647.371 E(ANGL)=252.832 | | E(DIHE)=2871.880 E(IMPR)=58.930 E(VDW )=1566.488 E(ELEC)=-26147.202 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=79.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20665.636 grad(E)=0.690 E(BOND)=647.318 E(ANGL)=252.675 | | E(DIHE)=2871.812 E(IMPR)=58.459 E(VDW )=1567.844 E(ELEC)=-26150.328 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=79.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-20665.949 grad(E)=0.914 E(BOND)=647.566 E(ANGL)=252.773 | | E(DIHE)=2871.786 E(IMPR)=58.644 E(VDW )=1568.565 E(ELEC)=-26151.938 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=79.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-20668.646 grad(E)=1.018 E(BOND)=648.258 E(ANGL)=252.435 | | E(DIHE)=2871.990 E(IMPR)=58.813 E(VDW )=1570.424 E(ELEC)=-26157.090 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=79.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-20668.718 grad(E)=1.201 E(BOND)=648.524 E(ANGL)=252.460 | | E(DIHE)=2872.034 E(IMPR)=59.040 E(VDW )=1570.793 E(ELEC)=-26158.079 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=79.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20670.329 grad(E)=1.583 E(BOND)=649.502 E(ANGL)=252.314 | | E(DIHE)=2872.220 E(IMPR)=59.714 E(VDW )=1573.158 E(ELEC)=-26163.701 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=79.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20670.670 grad(E)=1.059 E(BOND)=649.089 E(ANGL)=252.273 | | E(DIHE)=2872.161 E(IMPR)=58.935 E(VDW )=1572.445 E(ELEC)=-26162.046 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=79.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20672.909 grad(E)=0.714 E(BOND)=648.866 E(ANGL)=251.827 | | E(DIHE)=2872.204 E(IMPR)=58.560 E(VDW )=1573.771 E(ELEC)=-26164.631 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=79.418 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20673.563 grad(E)=0.961 E(BOND)=649.130 E(ANGL)=251.735 | | E(DIHE)=2872.255 E(IMPR)=58.709 E(VDW )=1575.013 E(ELEC)=-26166.962 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=79.382 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20675.024 grad(E)=1.601 E(BOND)=649.952 E(ANGL)=251.235 | | E(DIHE)=2872.412 E(IMPR)=59.397 E(VDW )=1577.420 E(ELEC)=-26171.784 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=79.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20675.282 grad(E)=1.123 E(BOND)=649.606 E(ANGL)=251.302 | | E(DIHE)=2872.365 E(IMPR)=58.750 E(VDW )=1576.735 E(ELEC)=-26170.440 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=79.236 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20677.308 grad(E)=0.777 E(BOND)=650.594 E(ANGL)=250.983 | | E(DIHE)=2872.453 E(IMPR)=58.429 E(VDW )=1578.598 E(ELEC)=-26174.509 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=79.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20677.374 grad(E)=0.913 E(BOND)=650.902 E(ANGL)=250.976 | | E(DIHE)=2872.474 E(IMPR)=58.554 E(VDW )=1579.010 E(ELEC)=-26175.388 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=79.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20679.395 grad(E)=0.644 E(BOND)=651.410 E(ANGL)=250.811 | | E(DIHE)=2872.395 E(IMPR)=58.230 E(VDW )=1580.691 E(ELEC)=-26178.880 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=78.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-20679.936 grad(E)=0.903 E(BOND)=652.187 E(ANGL)=250.886 | | E(DIHE)=2872.337 E(IMPR)=58.503 E(VDW )=1582.160 E(ELEC)=-26181.844 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=78.724 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-20682.041 grad(E)=1.171 E(BOND)=652.153 E(ANGL)=250.558 | | E(DIHE)=2871.790 E(IMPR)=58.829 E(VDW )=1585.364 E(ELEC)=-26186.502 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=78.527 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20682.096 grad(E)=1.002 E(BOND)=652.062 E(ANGL)=250.538 | | E(DIHE)=2871.863 E(IMPR)=58.619 E(VDW )=1584.912 E(ELEC)=-26185.860 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=78.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-20683.394 grad(E)=1.385 E(BOND)=651.605 E(ANGL)=250.253 | | E(DIHE)=2871.567 E(IMPR)=59.075 E(VDW )=1587.733 E(ELEC)=-26189.320 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=78.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-20683.640 grad(E)=0.949 E(BOND)=651.622 E(ANGL)=250.253 | | E(DIHE)=2871.648 E(IMPR)=58.546 E(VDW )=1586.914 E(ELEC)=-26188.335 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=78.509 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20685.471 grad(E)=0.705 E(BOND)=650.899 E(ANGL)=250.023 | | E(DIHE)=2871.617 E(IMPR)=58.133 E(VDW )=1588.765 E(ELEC)=-26190.474 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=78.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-20685.664 grad(E)=0.930 E(BOND)=650.756 E(ANGL)=250.036 | | E(DIHE)=2871.607 E(IMPR)=58.242 E(VDW )=1589.613 E(ELEC)=-26191.431 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=78.482 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-20686.645 grad(E)=1.433 E(BOND)=650.424 E(ANGL)=250.269 | | E(DIHE)=2871.422 E(IMPR)=58.715 E(VDW )=1592.254 E(ELEC)=-26195.203 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=78.468 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-20686.962 grad(E)=0.908 E(BOND)=650.418 E(ANGL)=250.119 | | E(DIHE)=2871.480 E(IMPR)=58.126 E(VDW )=1591.368 E(ELEC)=-26193.957 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=78.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20688.537 grad(E)=0.582 E(BOND)=650.344 E(ANGL)=250.419 | | E(DIHE)=2871.213 E(IMPR)=57.818 E(VDW )=1592.969 E(ELEC)=-26196.946 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=78.510 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-20688.672 grad(E)=0.725 E(BOND)=650.466 E(ANGL)=250.641 | | E(DIHE)=2871.112 E(IMPR)=57.896 E(VDW )=1593.606 E(ELEC)=-26198.110 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=78.525 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20690.171 grad(E)=0.581 E(BOND)=650.354 E(ANGL)=250.272 | | E(DIHE)=2870.967 E(IMPR)=57.954 E(VDW )=1594.864 E(ELEC)=-26200.417 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=78.600 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.404 grad(E)=0.816 E(BOND)=650.486 E(ANGL)=250.180 | | E(DIHE)=2870.889 E(IMPR)=58.268 E(VDW )=1595.610 E(ELEC)=-26201.753 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=78.645 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-20691.656 grad(E)=1.207 E(BOND)=650.332 E(ANGL)=249.609 | | E(DIHE)=2870.888 E(IMPR)=58.758 E(VDW )=1597.616 E(ELEC)=-26204.767 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-20691.761 grad(E)=0.928 E(BOND)=650.296 E(ANGL)=249.683 | | E(DIHE)=2870.886 E(IMPR)=58.411 E(VDW )=1597.172 E(ELEC)=-26204.114 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=78.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20693.255 grad(E)=0.729 E(BOND)=650.212 E(ANGL)=249.463 | | E(DIHE)=2870.887 E(IMPR)=58.212 E(VDW )=1598.800 E(ELEC)=-26206.669 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=78.793 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-20693.271 grad(E)=0.804 E(BOND)=650.236 E(ANGL)=249.462 | | E(DIHE)=2870.888 E(IMPR)=58.279 E(VDW )=1598.988 E(ELEC)=-26206.957 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=78.800 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20694.690 grad(E)=0.654 E(BOND)=650.605 E(ANGL)=249.582 | | E(DIHE)=2870.734 E(IMPR)=58.085 E(VDW )=1600.419 E(ELEC)=-26209.948 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=78.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-20694.784 grad(E)=0.830 E(BOND)=650.824 E(ANGL)=249.686 | | E(DIHE)=2870.685 E(IMPR)=58.219 E(VDW )=1600.904 E(ELEC)=-26210.942 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=78.789 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-20695.684 grad(E)=1.170 E(BOND)=651.969 E(ANGL)=250.072 | | E(DIHE)=2870.531 E(IMPR)=58.521 E(VDW )=1602.802 E(ELEC)=-26215.438 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=78.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20695.861 grad(E)=0.797 E(BOND)=651.566 E(ANGL)=249.912 | | E(DIHE)=2870.574 E(IMPR)=58.133 E(VDW )=1602.247 E(ELEC)=-26214.144 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20697.117 grad(E)=0.616 E(BOND)=652.146 E(ANGL)=249.930 | | E(DIHE)=2870.599 E(IMPR)=57.755 E(VDW )=1603.492 E(ELEC)=-26216.857 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=78.737 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20697.212 grad(E)=0.787 E(BOND)=652.459 E(ANGL)=249.996 | | E(DIHE)=2870.611 E(IMPR)=57.795 E(VDW )=1603.950 E(ELEC)=-26217.835 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=78.729 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-20698.235 grad(E)=0.991 E(BOND)=652.683 E(ANGL)=249.531 | | E(DIHE)=2870.805 E(IMPR)=57.802 E(VDW )=1605.728 E(ELEC)=-26220.498 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=78.703 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20698.290 grad(E)=0.797 E(BOND)=652.600 E(ANGL)=249.590 | | E(DIHE)=2870.768 E(IMPR)=57.636 E(VDW )=1605.397 E(ELEC)=-26220.011 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=78.708 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20699.726 grad(E)=0.526 E(BOND)=652.267 E(ANGL)=249.011 | | E(DIHE)=2870.894 E(IMPR)=57.345 E(VDW )=1606.952 E(ELEC)=-26221.883 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=78.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-20699.905 grad(E)=0.681 E(BOND)=652.268 E(ANGL)=248.840 | | E(DIHE)=2870.962 E(IMPR)=57.415 E(VDW )=1607.744 E(ELEC)=-26222.814 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=78.695 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-20701.481 grad(E)=0.545 E(BOND)=652.265 E(ANGL)=248.695 | | E(DIHE)=2870.774 E(IMPR)=57.284 E(VDW )=1609.409 E(ELEC)=-26225.672 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=78.712 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-20701.677 grad(E)=0.743 E(BOND)=652.483 E(ANGL)=248.767 | | E(DIHE)=2870.686 E(IMPR)=57.403 E(VDW )=1610.258 E(ELEC)=-26227.091 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=78.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-20701.770 grad(E)=1.773 E(BOND)=653.026 E(ANGL)=248.964 | | E(DIHE)=2870.629 E(IMPR)=58.672 E(VDW )=1612.729 E(ELEC)=-26231.503 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=78.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0002 ----------------------- | Etotal =-20702.587 grad(E)=0.836 E(BOND)=652.637 E(ANGL)=248.779 | | E(DIHE)=2870.653 E(IMPR)=57.435 E(VDW )=1611.513 E(ELEC)=-26229.362 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=78.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-20703.708 grad(E)=0.537 E(BOND)=652.671 E(ANGL)=248.734 | | E(DIHE)=2870.663 E(IMPR)=57.258 E(VDW )=1612.750 E(ELEC)=-26231.468 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=78.794 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-20703.772 grad(E)=0.652 E(BOND)=652.756 E(ANGL)=248.767 | | E(DIHE)=2870.668 E(IMPR)=57.345 E(VDW )=1613.131 E(ELEC)=-26232.103 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=78.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20704.749 grad(E)=0.508 E(BOND)=652.423 E(ANGL)=248.422 | | E(DIHE)=2870.609 E(IMPR)=57.247 E(VDW )=1614.119 E(ELEC)=-26233.345 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=78.874 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-20704.890 grad(E)=0.700 E(BOND)=652.336 E(ANGL)=248.301 | | E(DIHE)=2870.582 E(IMPR)=57.406 E(VDW )=1614.669 E(ELEC)=-26234.023 | | E(HARM)=0.000 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=78.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-20705.749 grad(E)=0.943 E(BOND)=652.020 E(ANGL)=247.884 | | E(DIHE)=2870.452 E(IMPR)=57.615 E(VDW )=1616.231 E(ELEC)=-26236.045 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=79.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-20705.797 grad(E)=0.755 E(BOND)=652.035 E(ANGL)=247.935 | | E(DIHE)=2870.475 E(IMPR)=57.445 E(VDW )=1615.935 E(ELEC)=-26235.667 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=78.997 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-20706.860 grad(E)=0.543 E(BOND)=652.063 E(ANGL)=247.861 | | E(DIHE)=2870.368 E(IMPR)=57.288 E(VDW )=1617.206 E(ELEC)=-26237.832 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-20706.892 grad(E)=0.636 E(BOND)=652.115 E(ANGL)=247.875 | | E(DIHE)=2870.348 E(IMPR)=57.357 E(VDW )=1617.471 E(ELEC)=-26238.275 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=79.118 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20707.939 grad(E)=0.519 E(BOND)=652.234 E(ANGL)=248.039 | | E(DIHE)=2870.409 E(IMPR)=57.264 E(VDW )=1618.550 E(ELEC)=-26240.600 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=79.189 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20708.085 grad(E)=0.721 E(BOND)=652.429 E(ANGL)=248.211 | | E(DIHE)=2870.445 E(IMPR)=57.393 E(VDW )=1619.138 E(ELEC)=-26241.842 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=79.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20708.673 grad(E)=1.106 E(BOND)=652.719 E(ANGL)=248.264 | | E(DIHE)=2870.438 E(IMPR)=57.871 E(VDW )=1620.879 E(ELEC)=-26244.981 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=79.268 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-20708.876 grad(E)=0.693 E(BOND)=652.556 E(ANGL)=248.188 | | E(DIHE)=2870.438 E(IMPR)=57.446 E(VDW )=1620.287 E(ELEC)=-26243.928 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=79.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20709.870 grad(E)=0.492 E(BOND)=652.540 E(ANGL)=247.947 | | E(DIHE)=2870.306 E(IMPR)=57.400 E(VDW )=1621.361 E(ELEC)=-26245.661 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=79.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-20710.016 grad(E)=0.662 E(BOND)=652.659 E(ANGL)=247.895 | | E(DIHE)=2870.235 E(IMPR)=57.551 E(VDW )=1621.972 E(ELEC)=-26246.626 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=79.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-20710.594 grad(E)=1.077 E(BOND)=653.045 E(ANGL)=247.804 | | E(DIHE)=2870.029 E(IMPR)=58.014 E(VDW )=1623.557 E(ELEC)=-26249.257 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=79.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-20710.736 grad(E)=0.717 E(BOND)=652.876 E(ANGL)=247.798 | | E(DIHE)=2870.090 E(IMPR)=57.646 E(VDW )=1623.065 E(ELEC)=-26248.449 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=79.191 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20711.654 grad(E)=0.476 E(BOND)=653.172 E(ANGL)=247.869 | | E(DIHE)=2869.956 E(IMPR)=57.608 E(VDW )=1624.199 E(ELEC)=-26250.476 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=79.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-20711.728 grad(E)=0.597 E(BOND)=653.362 E(ANGL)=247.940 | | E(DIHE)=2869.908 E(IMPR)=57.728 E(VDW )=1624.634 E(ELEC)=-26251.240 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=79.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20712.674 grad(E)=0.433 E(BOND)=653.486 E(ANGL)=248.266 | | E(DIHE)=2869.861 E(IMPR)=57.581 E(VDW )=1625.756 E(ELEC)=-26253.412 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=78.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20712.827 grad(E)=0.593 E(BOND)=653.675 E(ANGL)=248.536 | | E(DIHE)=2869.837 E(IMPR)=57.690 E(VDW )=1626.436 E(ELEC)=-26254.703 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=78.894 | | 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= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-20713.983 grad(E)=0.579 E(BOND)=653.281 E(ANGL)=248.312 | | E(DIHE)=2869.794 E(IMPR)=57.813 E(VDW )=1628.241 E(ELEC)=-26257.200 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=78.834 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-20713.988 grad(E)=0.617 E(BOND)=653.278 E(ANGL)=248.313 | | E(DIHE)=2869.791 E(IMPR)=57.851 E(VDW )=1628.367 E(ELEC)=-26257.371 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=78.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-20714.032 grad(E)=1.474 E(BOND)=652.702 E(ANGL)=247.832 | | E(DIHE)=2869.762 E(IMPR)=58.721 E(VDW )=1630.207 E(ELEC)=-26258.995 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=78.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0002 ----------------------- | Etotal =-20714.579 grad(E)=0.688 E(BOND)=652.900 E(ANGL)=248.014 | | E(DIHE)=2869.774 E(IMPR)=57.879 E(VDW )=1629.297 E(ELEC)=-26258.203 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=78.817 | | 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= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-20715.371 grad(E)=0.416 E(BOND)=652.603 E(ANGL)=247.755 | | E(DIHE)=2869.771 E(IMPR)=57.595 E(VDW )=1630.155 E(ELEC)=-26258.943 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=78.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-20715.472 grad(E)=0.521 E(BOND)=652.548 E(ANGL)=247.680 | | E(DIHE)=2869.772 E(IMPR)=57.580 E(VDW )=1630.598 E(ELEC)=-26259.316 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=78.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20716.204 grad(E)=0.430 E(BOND)=652.604 E(ANGL)=247.760 | | E(DIHE)=2869.713 E(IMPR)=57.413 E(VDW )=1631.265 E(ELEC)=-26260.674 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=78.829 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-20716.370 grad(E)=0.644 E(BOND)=652.767 E(ANGL)=247.901 | | E(DIHE)=2869.671 E(IMPR)=57.451 E(VDW )=1631.776 E(ELEC)=-26261.695 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=78.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20716.810 grad(E)=0.965 E(BOND)=653.279 E(ANGL)=248.275 | | E(DIHE)=2869.543 E(IMPR)=57.564 E(VDW )=1632.958 E(ELEC)=-26264.333 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=78.888 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-20716.965 grad(E)=0.602 E(BOND)=653.058 E(ANGL)=248.117 | | E(DIHE)=2869.585 E(IMPR)=57.311 E(VDW )=1632.554 E(ELEC)=-26263.444 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=78.871 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20717.718 grad(E)=0.406 E(BOND)=653.148 E(ANGL)=248.171 | | E(DIHE)=2869.531 E(IMPR)=57.134 E(VDW )=1633.250 E(ELEC)=-26264.845 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=78.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-20717.908 grad(E)=0.550 E(BOND)=653.357 E(ANGL)=248.293 | | E(DIHE)=2869.491 E(IMPR)=57.173 E(VDW )=1633.826 E(ELEC)=-26265.980 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=78.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-20718.759 grad(E)=0.554 E(BOND)=653.236 E(ANGL)=248.066 | | E(DIHE)=2869.386 E(IMPR)=57.322 E(VDW )=1634.991 E(ELEC)=-26267.532 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=78.892 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-20718.764 grad(E)=0.600 E(BOND)=653.243 E(ANGL)=248.059 | | E(DIHE)=2869.378 E(IMPR)=57.369 E(VDW )=1635.092 E(ELEC)=-26267.665 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=78.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20719.329 grad(E)=0.883 E(BOND)=653.372 E(ANGL)=247.849 | | E(DIHE)=2869.352 E(IMPR)=57.624 E(VDW )=1636.465 E(ELEC)=-26269.603 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=78.788 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-20719.403 grad(E)=0.641 E(BOND)=653.300 E(ANGL)=247.875 | | E(DIHE)=2869.357 E(IMPR)=57.417 E(VDW )=1636.113 E(ELEC)=-26269.113 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=78.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20720.132 grad(E)=0.502 E(BOND)=653.698 E(ANGL)=247.819 | | E(DIHE)=2869.343 E(IMPR)=57.253 E(VDW )=1637.174 E(ELEC)=-26271.039 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=78.724 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20720.146 grad(E)=0.574 E(BOND)=653.788 E(ANGL)=247.826 | | E(DIHE)=2869.342 E(IMPR)=57.284 E(VDW )=1637.348 E(ELEC)=-26271.351 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=78.710 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20720.734 grad(E)=0.602 E(BOND)=654.330 E(ANGL)=247.898 | | E(DIHE)=2869.222 E(IMPR)=57.325 E(VDW )=1638.338 E(ELEC)=-26273.466 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=78.632 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20720.735 grad(E)=0.595 E(BOND)=654.322 E(ANGL)=247.896 | | E(DIHE)=2869.223 E(IMPR)=57.320 E(VDW )=1638.327 E(ELEC)=-26273.442 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=78.633 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20721.434 grad(E)=0.418 E(BOND)=654.649 E(ANGL)=247.974 | | E(DIHE)=2869.089 E(IMPR)=57.223 E(VDW )=1639.290 E(ELEC)=-26275.221 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=78.546 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20721.459 grad(E)=0.495 E(BOND)=654.763 E(ANGL)=248.017 | | E(DIHE)=2869.059 E(IMPR)=57.266 E(VDW )=1639.515 E(ELEC)=-26275.631 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=78.526 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20722.125 grad(E)=0.413 E(BOND)=654.406 E(ANGL)=247.996 | | E(DIHE)=2869.077 E(IMPR)=57.088 E(VDW )=1640.258 E(ELEC)=-26276.393 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=78.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20722.201 grad(E)=0.562 E(BOND)=654.314 E(ANGL)=248.035 | | E(DIHE)=2869.087 E(IMPR)=57.102 E(VDW )=1640.614 E(ELEC)=-26276.751 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=78.435 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20722.599 grad(E)=0.833 E(BOND)=653.913 E(ANGL)=247.922 | | E(DIHE)=2869.043 E(IMPR)=57.288 E(VDW )=1641.711 E(ELEC)=-26277.813 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=78.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-20722.708 grad(E)=0.542 E(BOND)=654.000 E(ANGL)=247.929 | | E(DIHE)=2869.056 E(IMPR)=57.071 E(VDW )=1641.360 E(ELEC)=-26277.478 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=78.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20723.339 grad(E)=0.401 E(BOND)=653.871 E(ANGL)=247.870 | | E(DIHE)=2868.923 E(IMPR)=57.084 E(VDW )=1642.011 E(ELEC)=-26278.524 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=78.437 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-20723.411 grad(E)=0.533 E(BOND)=653.876 E(ANGL)=247.885 | | E(DIHE)=2868.862 E(IMPR)=57.195 E(VDW )=1642.324 E(ELEC)=-26279.017 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=78.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-20723.819 grad(E)=0.823 E(BOND)=653.933 E(ANGL)=248.225 | | E(DIHE)=2868.784 E(IMPR)=57.266 E(VDW )=1643.177 E(ELEC)=-26280.781 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=78.590 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-20723.896 grad(E)=0.568 E(BOND)=653.882 E(ANGL)=248.105 | | E(DIHE)=2868.805 E(IMPR)=57.117 E(VDW )=1642.931 E(ELEC)=-26280.279 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=78.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-20724.459 grad(E)=0.423 E(BOND)=653.814 E(ANGL)=248.244 | | E(DIHE)=2868.802 E(IMPR)=56.961 E(VDW )=1643.498 E(ELEC)=-26281.368 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=78.662 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-20724.474 grad(E)=0.491 E(BOND)=653.823 E(ANGL)=248.286 | | E(DIHE)=2868.803 E(IMPR)=56.980 E(VDW )=1643.608 E(ELEC)=-26281.574 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=78.683 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20725.028 grad(E)=0.394 E(BOND)=653.633 E(ANGL)=247.987 | | E(DIHE)=2868.737 E(IMPR)=56.987 E(VDW )=1644.096 E(ELEC)=-26282.169 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=78.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-20725.073 grad(E)=0.510 E(BOND)=653.604 E(ANGL)=247.903 | | E(DIHE)=2868.716 E(IMPR)=57.074 E(VDW )=1644.281 E(ELEC)=-26282.391 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=78.831 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-20725.448 grad(E)=0.741 E(BOND)=653.496 E(ANGL)=247.347 | | E(DIHE)=2868.713 E(IMPR)=57.333 E(VDW )=1644.935 E(ELEC)=-26283.229 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=78.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-20725.509 grad(E)=0.521 E(BOND)=653.495 E(ANGL)=247.478 | | E(DIHE)=2868.713 E(IMPR)=57.156 E(VDW )=1644.755 E(ELEC)=-26283.002 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=78.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.046 grad(E)=0.354 E(BOND)=653.508 E(ANGL)=247.159 | | E(DIHE)=2868.740 E(IMPR)=57.122 E(VDW )=1645.283 E(ELEC)=-26283.869 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=79.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-20726.077 grad(E)=0.432 E(BOND)=653.550 E(ANGL)=247.086 | | E(DIHE)=2868.750 E(IMPR)=57.176 E(VDW )=1645.446 E(ELEC)=-26284.131 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=79.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.638 grad(E)=0.315 E(BOND)=653.720 E(ANGL)=247.236 | | E(DIHE)=2868.721 E(IMPR)=57.104 E(VDW )=1646.027 E(ELEC)=-26285.444 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=79.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.761 grad(E)=0.444 E(BOND)=653.953 E(ANGL)=247.419 | | E(DIHE)=2868.703 E(IMPR)=57.142 E(VDW )=1646.461 E(ELEC)=-26286.405 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=79.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-20727.025 grad(E)=0.989 E(BOND)=654.662 E(ANGL)=247.289 | | E(DIHE)=2868.726 E(IMPR)=57.384 E(VDW )=1647.464 E(ELEC)=-26288.523 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=79.012 | | 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= 164 ------ stepsize= -0.0002 ----------------------- | Etotal =-20727.185 grad(E)=0.589 E(BOND)=654.341 E(ANGL)=247.306 | | E(DIHE)=2868.716 E(IMPR)=57.124 E(VDW )=1647.078 E(ELEC)=-26287.718 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=79.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-20727.677 grad(E)=0.375 E(BOND)=654.766 E(ANGL)=247.051 | | E(DIHE)=2868.714 E(IMPR)=56.933 E(VDW )=1647.691 E(ELEC)=-26288.816 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=78.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-20727.690 grad(E)=0.431 E(BOND)=654.868 E(ANGL)=247.016 | | E(DIHE)=2868.714 E(IMPR)=56.939 E(VDW )=1647.810 E(ELEC)=-26289.026 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=78.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20728.112 grad(E)=0.314 E(BOND)=654.902 E(ANGL)=246.848 | | E(DIHE)=2868.653 E(IMPR)=56.866 E(VDW )=1648.185 E(ELEC)=-26289.511 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=78.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-20728.296 grad(E)=0.455 E(BOND)=655.057 E(ANGL)=246.712 | | E(DIHE)=2868.582 E(IMPR)=56.904 E(VDW )=1648.653 E(ELEC)=-26290.104 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=78.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-20728.605 grad(E)=0.773 E(BOND)=655.252 E(ANGL)=247.001 | | E(DIHE)=2868.544 E(IMPR)=56.987 E(VDW )=1649.496 E(ELEC)=-26291.672 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=78.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-20728.703 grad(E)=0.495 E(BOND)=655.150 E(ANGL)=246.878 | | E(DIHE)=2868.555 E(IMPR)=56.833 E(VDW )=1649.216 E(ELEC)=-26291.157 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=78.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20729.166 grad(E)=0.392 E(BOND)=655.203 E(ANGL)=247.039 | | E(DIHE)=2868.535 E(IMPR)=56.837 E(VDW )=1649.824 E(ELEC)=-26292.355 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=78.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20729.175 grad(E)=0.447 E(BOND)=655.228 E(ANGL)=247.076 | | E(DIHE)=2868.532 E(IMPR)=56.874 E(VDW )=1649.924 E(ELEC)=-26292.550 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=78.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20729.637 grad(E)=0.388 E(BOND)=655.138 E(ANGL)=247.028 | | E(DIHE)=2868.479 E(IMPR)=56.895 E(VDW )=1650.507 E(ELEC)=-26293.451 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=78.804 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20729.652 grad(E)=0.463 E(BOND)=655.139 E(ANGL)=247.031 | | E(DIHE)=2868.468 E(IMPR)=56.947 E(VDW )=1650.636 E(ELEC)=-26293.647 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=78.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20729.975 grad(E)=0.644 E(BOND)=654.780 E(ANGL)=246.848 | | E(DIHE)=2868.428 E(IMPR)=57.125 E(VDW )=1651.307 E(ELEC)=-26294.287 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=78.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-20730.012 grad(E)=0.473 E(BOND)=654.846 E(ANGL)=246.878 | | E(DIHE)=2868.437 E(IMPR)=57.005 E(VDW )=1651.141 E(ELEC)=-26294.131 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=78.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20730.440 grad(E)=0.357 E(BOND)=654.423 E(ANGL)=246.742 | | E(DIHE)=2868.455 E(IMPR)=56.946 E(VDW )=1651.633 E(ELEC)=-26294.439 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=78.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-20730.455 grad(E)=0.423 E(BOND)=654.348 E(ANGL)=246.724 | | E(DIHE)=2868.460 E(IMPR)=56.975 E(VDW )=1651.747 E(ELEC)=-26294.508 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=78.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20730.813 grad(E)=0.495 E(BOND)=654.134 E(ANGL)=246.790 | | E(DIHE)=2868.443 E(IMPR)=56.999 E(VDW )=1652.192 E(ELEC)=-26295.140 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=78.817 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20730.813 grad(E)=0.496 E(BOND)=654.134 E(ANGL)=246.790 | | E(DIHE)=2868.443 E(IMPR)=57.000 E(VDW )=1652.192 E(ELEC)=-26295.141 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=78.817 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.227 grad(E)=0.349 E(BOND)=654.210 E(ANGL)=246.910 | | E(DIHE)=2868.379 E(IMPR)=56.936 E(VDW )=1652.639 E(ELEC)=-26296.071 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=78.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-20731.238 grad(E)=0.404 E(BOND)=654.242 E(ANGL)=246.944 | | E(DIHE)=2868.368 E(IMPR)=56.960 E(VDW )=1652.724 E(ELEC)=-26296.245 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=78.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.611 grad(E)=0.327 E(BOND)=654.431 E(ANGL)=246.815 | | E(DIHE)=2868.352 E(IMPR)=56.983 E(VDW )=1653.091 E(ELEC)=-26297.065 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=78.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20731.658 grad(E)=0.445 E(BOND)=654.561 E(ANGL)=246.774 | | E(DIHE)=2868.345 E(IMPR)=57.069 E(VDW )=1653.278 E(ELEC)=-26297.475 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=78.794 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.988 grad(E)=0.494 E(BOND)=654.801 E(ANGL)=246.545 | | E(DIHE)=2868.318 E(IMPR)=57.170 E(VDW )=1653.841 E(ELEC)=-26298.427 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=78.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-20732.004 grad(E)=0.400 E(BOND)=654.744 E(ANGL)=246.575 | | E(DIHE)=2868.322 E(IMPR)=57.107 E(VDW )=1653.741 E(ELEC)=-26298.262 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=78.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20732.374 grad(E)=0.300 E(BOND)=654.693 E(ANGL)=246.419 | | E(DIHE)=2868.286 E(IMPR)=57.052 E(VDW )=1654.111 E(ELEC)=-26298.620 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=78.694 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-20732.421 grad(E)=0.402 E(BOND)=654.706 E(ANGL)=246.364 | | E(DIHE)=2868.269 E(IMPR)=57.095 E(VDW )=1654.302 E(ELEC)=-26298.801 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=78.665 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-20732.738 grad(E)=0.598 E(BOND)=654.886 E(ANGL)=246.364 | | E(DIHE)=2868.268 E(IMPR)=57.114 E(VDW )=1654.791 E(ELEC)=-26299.751 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=78.606 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-20732.758 grad(E)=0.477 E(BOND)=654.835 E(ANGL)=246.354 | | E(DIHE)=2868.268 E(IMPR)=57.059 E(VDW )=1654.695 E(ELEC)=-26299.569 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=78.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.080 grad(E)=0.412 E(BOND)=655.125 E(ANGL)=246.451 | | E(DIHE)=2868.258 E(IMPR)=57.022 E(VDW )=1655.051 E(ELEC)=-26300.602 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=78.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-20733.080 grad(E)=0.394 E(BOND)=655.110 E(ANGL)=246.446 | | E(DIHE)=2868.258 E(IMPR)=57.015 E(VDW )=1655.036 E(ELEC)=-26300.560 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=78.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.412 grad(E)=0.267 E(BOND)=655.246 E(ANGL)=246.464 | | E(DIHE)=2868.231 E(IMPR)=57.006 E(VDW )=1655.227 E(ELEC)=-26301.226 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=78.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.532 grad(E)=0.352 E(BOND)=655.468 E(ANGL)=246.535 | | E(DIHE)=2868.204 E(IMPR)=57.087 E(VDW )=1655.435 E(ELEC)=-26301.931 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=78.632 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-20733.891 grad(E)=0.430 E(BOND)=655.112 E(ANGL)=246.356 | | E(DIHE)=2868.247 E(IMPR)=57.230 E(VDW )=1655.618 E(ELEC)=-26302.103 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=78.666 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20733.891 grad(E)=0.430 E(BOND)=655.111 E(ANGL)=246.356 | | E(DIHE)=2868.247 E(IMPR)=57.230 E(VDW )=1655.618 E(ELEC)=-26302.104 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=78.666 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20734.128 grad(E)=0.520 E(BOND)=654.788 E(ANGL)=246.103 | | E(DIHE)=2868.317 E(IMPR)=57.363 E(VDW )=1655.719 E(ELEC)=-26302.113 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=78.717 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-20734.159 grad(E)=0.371 E(BOND)=654.853 E(ANGL)=246.156 | | E(DIHE)=2868.299 E(IMPR)=57.269 E(VDW )=1655.692 E(ELEC)=-26302.111 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=78.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20734.455 grad(E)=0.266 E(BOND)=654.730 E(ANGL)=245.977 | | E(DIHE)=2868.328 E(IMPR)=57.242 E(VDW )=1655.713 E(ELEC)=-26302.195 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=78.731 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-20734.563 grad(E)=0.374 E(BOND)=654.669 E(ANGL)=245.833 | | E(DIHE)=2868.361 E(IMPR)=57.292 E(VDW )=1655.741 E(ELEC)=-26302.282 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.788 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.808 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.439 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.209 E(NOE)= 2.181 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.253 E(NOE)= 3.200 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.284 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.204 E(NOE)= 2.082 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.150 E(NOE)= 1.130 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.788 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.808 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.609 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.637 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.117 E(NOE)= 0.687 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.159 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.827 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.439 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.209 E(NOE)= 2.181 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.302 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.931 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.723 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.173 E(NOE)= 1.502 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.597 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.444 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.144 E(NOE)= 1.031 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.196 E(NOE)= 1.926 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.358 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.148 E(NOE)= 1.101 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.253 E(NOE)= 3.200 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.773 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.123 E(NOE)= 0.760 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.284 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.204 E(NOE)= 2.082 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.882 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.268 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.168 E(NOE)= 1.413 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 35 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 35 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.327571E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.764 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.236 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.792 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.791669 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 CA | 9 CB ) 1.593 1.530 0.063 0.979 250.000 ( 17 C | 18 N ) 1.270 1.329 -0.059 0.879 250.000 ( 39 N | 39 CA ) 1.408 1.458 -0.050 0.625 250.000 ( 39 C | 40 N ) 1.268 1.329 -0.061 0.941 250.000 ( 80 N | 80 CA ) 1.406 1.458 -0.052 0.674 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.667 250.000 ( 121 N | 121 CA ) 1.405 1.458 -0.053 0.700 250.000 ( 123 N | 123 CA ) 1.406 1.458 -0.052 0.671 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186214E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 HA ) 103.014 108.051 -5.037 0.386 50.000 ( 9 HA | 9 CA | 9 C ) 103.820 108.991 -5.172 0.407 50.000 ( 23 CB | 23 OG1 | 23 HG1 ) 103.779 109.500 -5.721 0.498 50.000 ( 25 HN | 25 N | 25 CA ) 113.222 119.237 -6.015 0.551 50.000 ( 25 CA | 25 CB | 25 HB1 ) 103.924 109.283 -5.359 0.437 50.000 ( 30 HN | 30 N | 30 CA ) 113.561 119.237 -5.676 0.491 50.000 ( 31 HN | 31 N | 31 CA ) 113.497 119.237 -5.740 0.502 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.304 109.283 -5.979 0.544 50.000 ( 30 C | 31 N | 31 HN ) 125.252 119.249 6.003 0.549 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.985 108.693 6.292 0.603 50.000 ( 46 CA | 46 CB | 46 HB ) 101.268 108.278 -7.010 0.748 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.830 108.128 6.702 0.684 50.000 ( 74 N | 74 CA | 74 C ) 105.818 111.140 -5.321 2.156 250.000 ( 74 CA | 74 CB | 74 CG ) 120.852 114.059 6.793 3.514 250.000 ( 97 HN | 97 N | 97 CA ) 113.557 119.237 -5.680 0.491 50.000 ( 100 CA | 100 CB | 100 CG ) 119.698 114.059 5.639 2.422 250.000 ( 105 CA | 105 CB | 105 HB2 ) 104.249 109.283 -5.034 0.386 50.000 ( 121 HN | 121 N | 121 CA ) 111.900 119.237 -7.337 0.820 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.515 109.283 -7.769 0.919 50.000 ( 120 C | 121 N | 121 HN ) 124.709 119.249 5.460 0.454 50.000 ( 123 HN | 123 N | 123 CA ) 112.965 119.237 -6.272 0.599 50.000 ( 122 C | 123 N | 123 HN ) 126.119 119.249 6.870 0.719 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.074 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07424 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 172.527 180.000 7.473 1.701 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.295 180.000 -5.705 0.992 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.962 180.000 5.038 0.773 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.518 180.000 -6.482 1.280 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.978 180.000 -5.022 0.768 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.641 180.000 7.359 1.650 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.739 180.000 -5.261 0.843 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.905 180.000 5.095 0.791 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.461 180.000 -5.539 0.935 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.947 180.000 -7.053 1.515 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.702 180.000 5.298 0.855 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 174.415 180.000 5.585 0.950 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.013 180.000 -5.987 1.092 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 173.316 180.000 6.684 1.361 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -173.772 180.000 -6.228 1.182 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.183 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18286 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 SELRPN: 3711 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5671 SELRPN: 1960 atoms have been selected out of 5671 SELRPN: 1960 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 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 5671 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11133 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20908.091 grad(E)=2.713 E(BOND)=654.669 E(ANGL)=127.397 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1655.741 E(ELEC)=-26302.282 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.5055 ----------------------- | Etotal =5175.244 grad(E)=110.370 E(BOND)=11199.461 E(ANGL)=15645.822 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=2297.492 E(ELEC)=-26923.914 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-20908.187 grad(E)=2.717 E(BOND)=655.414 E(ANGL)=127.961 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1655.612 E(ELEC)=-26303.558 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20908.346 grad(E)=2.715 E(BOND)=655.259 E(ANGL)=127.741 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1655.377 E(ELEC)=-26303.107 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-20908.473 grad(E)=2.720 E(BOND)=655.058 E(ANGL)=127.365 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1654.923 E(ELEC)=-26302.204 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20908.927 grad(E)=2.715 E(BOND)=654.942 E(ANGL)=127.268 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1654.248 E(ELEC)=-26301.769 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-20909.162 grad(E)=2.718 E(BOND)=655.032 E(ANGL)=127.180 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1653.385 E(ELEC)=-26301.144 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-20908.916 grad(E)=2.779 E(BOND)=657.766 E(ANGL)=130.158 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1652.527 E(ELEC)=-26305.752 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-20909.366 grad(E)=2.719 E(BOND)=656.023 E(ANGL)=128.204 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1653.022 E(ELEC)=-26302.999 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20909.557 grad(E)=2.713 E(BOND)=654.687 E(ANGL)=127.408 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1652.637 E(ELEC)=-26300.674 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20909.558 grad(E)=2.713 E(BOND)=654.758 E(ANGL)=127.450 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1652.658 E(ELEC)=-26300.809 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20909.643 grad(E)=2.713 E(BOND)=654.633 E(ANGL)=127.404 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1652.575 E(ELEC)=-26300.640 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0043 ----------------------- | Etotal =-20910.093 grad(E)=2.723 E(BOND)=653.677 E(ANGL)=127.065 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1651.878 E(ELEC)=-26299.098 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0012 ----------------------- | Etotal =-20910.117 grad(E)=2.730 E(BOND)=653.458 E(ANGL)=126.991 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1651.696 E(ELEC)=-26298.646 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20910.372 grad(E)=2.736 E(BOND)=655.409 E(ANGL)=128.636 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1651.043 E(ELEC)=-26301.845 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-20910.479 grad(E)=2.719 E(BOND)=654.673 E(ANGL)=127.940 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1651.252 E(ELEC)=-26300.729 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20910.671 grad(E)=2.712 E(BOND)=654.402 E(ANGL)=127.555 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1651.012 E(ELEC)=-26300.024 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20910.680 grad(E)=2.712 E(BOND)=654.362 E(ANGL)=127.458 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1650.951 E(ELEC)=-26299.835 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-20910.750 grad(E)=2.712 E(BOND)=654.631 E(ANGL)=127.485 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1650.825 E(ELEC)=-26300.076 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0047 ----------------------- | Etotal =-20911.054 grad(E)=2.732 E(BOND)=657.182 E(ANGL)=127.884 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1649.721 E(ELEC)=-26302.225 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-20911.510 grad(E)=2.715 E(BOND)=658.393 E(ANGL)=127.356 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1648.429 E(ELEC)=-26302.073 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20911.536 grad(E)=2.716 E(BOND)=658.794 E(ANGL)=127.251 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1648.057 E(ELEC)=-26302.023 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20911.719 grad(E)=2.713 E(BOND)=656.925 E(ANGL)=127.125 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1647.592 E(ELEC)=-26299.745 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-20911.784 grad(E)=2.713 E(BOND)=655.060 E(ANGL)=127.005 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1647.109 E(ELEC)=-26297.343 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-20911.876 grad(E)=2.718 E(BOND)=654.517 E(ANGL)=128.945 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1646.677 E(ELEC)=-26298.399 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0002 ----------------------- | Etotal =-20911.887 grad(E)=2.715 E(BOND)=654.635 E(ANGL)=128.450 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1646.782 E(ELEC)=-26298.139 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20912.008 grad(E)=2.713 E(BOND)=652.029 E(ANGL)=127.638 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1646.342 E(ELEC)=-26294.402 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-20912.012 grad(E)=2.715 E(BOND)=651.474 E(ANGL)=127.470 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1646.247 E(ELEC)=-26293.588 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-20912.225 grad(E)=2.714 E(BOND)=651.493 E(ANGL)=127.352 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1645.952 E(ELEC)=-26293.406 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0025 ----------------------- | Etotal =-20912.618 grad(E)=2.721 E(BOND)=651.843 E(ANGL)=126.948 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.816 E(ELEC)=-26292.610 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-20912.132 grad(E)=2.766 E(BOND)=659.221 E(ANGL)=129.997 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.136 E(ELEC)=-26301.871 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-20912.834 grad(E)=2.713 E(BOND)=654.268 E(ANGL)=127.897 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.547 E(ELEC)=-26295.931 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20912.889 grad(E)=2.713 E(BOND)=654.037 E(ANGL)=127.233 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.492 E(ELEC)=-26295.035 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-20912.889 grad(E)=2.713 E(BOND)=654.046 E(ANGL)=127.261 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.495 E(ELEC)=-26295.076 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-20912.982 grad(E)=2.713 E(BOND)=654.564 E(ANGL)=127.235 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.457 E(ELEC)=-26295.622 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0038 ----------------------- | Etotal =-20913.450 grad(E)=2.717 E(BOND)=659.463 E(ANGL)=127.043 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.175 E(ELEC)=-26300.516 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0014 ----------------------- | Etotal =-20913.519 grad(E)=2.742 E(BOND)=656.842 E(ANGL)=127.642 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1643.939 E(ELEC)=-26298.327 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0006 ----------------------- | Etotal =-20913.712 grad(E)=2.717 E(BOND)=657.929 E(ANGL)=127.288 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1644.032 E(ELEC)=-26299.345 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-20913.716 grad(E)=2.727 E(BOND)=653.433 E(ANGL)=127.406 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1643.876 E(ELEC)=-26294.815 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0004 ----------------------- | Etotal =-20913.830 grad(E)=2.713 E(BOND)=655.613 E(ANGL)=127.284 | | E(DIHE)=2868.361 E(IMPR)=2.199 E(VDW )=1643.948 E(ELEC)=-26297.060 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5671 X-PLOR> vector do (refx=x) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 782877 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 =-23208.519 grad(E)=2.447 E(BOND)=655.613 E(ANGL)=127.284 | | E(DIHE)=573.672 E(IMPR)=2.199 E(VDW )=1643.948 E(ELEC)=-26297.060 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23217.719 grad(E)=2.093 E(BOND)=651.870 E(ANGL)=127.649 | | E(DIHE)=573.951 E(IMPR)=2.300 E(VDW )=1642.496 E(ELEC)=-26300.501 | | E(HARM)=0.009 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=78.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23240.082 grad(E)=2.460 E(BOND)=647.859 E(ANGL)=135.685 | | E(DIHE)=575.556 E(IMPR)=3.028 E(VDW )=1635.297 E(ELEC)=-26318.542 | | E(HARM)=0.366 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=77.590 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23271.638 grad(E)=1.885 E(BOND)=640.052 E(ANGL)=152.511 | | E(DIHE)=576.323 E(IMPR)=5.117 E(VDW )=1627.277 E(ELEC)=-26349.778 | | E(HARM)=1.640 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=71.546 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23271.639 grad(E)=1.896 E(BOND)=640.120 E(ANGL)=152.626 | | E(DIHE)=576.328 E(IMPR)=5.131 E(VDW )=1627.241 E(ELEC)=-26349.933 | | E(HARM)=1.649 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=71.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23296.399 grad(E)=1.548 E(BOND)=636.104 E(ANGL)=157.412 | | E(DIHE)=577.542 E(IMPR)=7.533 E(VDW )=1618.346 E(ELEC)=-26367.197 | | E(HARM)=3.059 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=67.457 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23300.238 grad(E)=2.127 E(BOND)=639.535 E(ANGL)=162.669 | | E(DIHE)=578.322 E(IMPR)=9.291 E(VDW )=1613.714 E(ELEC)=-26377.231 | | E(HARM)=4.218 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=65.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23311.362 grad(E)=2.649 E(BOND)=647.780 E(ANGL)=171.763 | | E(DIHE)=579.837 E(IMPR)=15.089 E(VDW )=1599.592 E(ELEC)=-26402.274 | | E(HARM)=8.294 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=61.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23318.193 grad(E)=1.501 E(BOND)=637.054 E(ANGL)=166.823 | | E(DIHE)=579.222 E(IMPR)=12.667 E(VDW )=1604.574 E(ELEC)=-26392.824 | | E(HARM)=6.505 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=63.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23330.441 grad(E)=1.174 E(BOND)=636.842 E(ANGL)=165.021 | | E(DIHE)=579.372 E(IMPR)=14.216 E(VDW )=1601.249 E(ELEC)=-26399.872 | | E(HARM)=7.584 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=61.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23332.413 grad(E)=1.585 E(BOND)=639.816 E(ANGL)=165.040 | | E(DIHE)=579.479 E(IMPR)=15.218 E(VDW )=1599.425 E(ELEC)=-26404.029 | | E(HARM)=8.335 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=61.405 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23342.620 grad(E)=1.601 E(BOND)=641.477 E(ANGL)=165.319 | | E(DIHE)=580.138 E(IMPR)=18.127 E(VDW )=1597.244 E(ELEC)=-26418.257 | | E(HARM)=10.662 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=59.824 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23343.457 grad(E)=1.217 E(BOND)=639.122 E(ANGL)=164.623 | | E(DIHE)=579.986 E(IMPR)=17.452 E(VDW )=1597.646 E(ELEC)=-26415.166 | | E(HARM)=10.094 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=60.146 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23352.512 grad(E)=0.937 E(BOND)=636.246 E(ANGL)=165.307 | | E(DIHE)=580.177 E(IMPR)=18.795 E(VDW )=1597.650 E(ELEC)=-26424.122 | | E(HARM)=11.359 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=59.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23354.235 grad(E)=1.324 E(BOND)=637.099 E(ANGL)=166.690 | | E(DIHE)=580.321 E(IMPR)=19.750 E(VDW )=1597.776 E(ELEC)=-26430.104 | | E(HARM)=12.318 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=59.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23362.029 grad(E)=1.441 E(BOND)=635.609 E(ANGL)=168.680 | | E(DIHE)=580.734 E(IMPR)=22.087 E(VDW )=1598.426 E(ELEC)=-26444.570 | | E(HARM)=15.137 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=59.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-23362.675 grad(E)=1.094 E(BOND)=634.300 E(ANGL)=167.788 | | E(DIHE)=580.636 E(IMPR)=21.555 E(VDW )=1598.222 E(ELEC)=-26441.427 | | E(HARM)=14.466 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=59.176 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23370.303 grad(E)=0.929 E(BOND)=632.037 E(ANGL)=166.867 | | E(DIHE)=580.867 E(IMPR)=22.819 E(VDW )=1598.033 E(ELEC)=-26448.890 | | E(HARM)=16.228 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=59.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23371.143 grad(E)=1.253 E(BOND)=632.612 E(ANGL)=167.021 | | E(DIHE)=580.980 E(IMPR)=23.431 E(VDW )=1598.026 E(ELEC)=-26452.321 | | E(HARM)=17.120 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=59.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-23378.206 grad(E)=1.244 E(BOND)=634.186 E(ANGL)=169.848 | | E(DIHE)=581.480 E(IMPR)=25.551 E(VDW )=1596.075 E(ELEC)=-26466.474 | | E(HARM)=20.431 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=58.247 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23378.388 grad(E)=1.078 E(BOND)=633.239 E(ANGL)=169.234 | | E(DIHE)=581.409 E(IMPR)=25.250 E(VDW )=1596.312 E(ELEC)=-26464.543 | | E(HARM)=19.945 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=58.345 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23385.437 grad(E)=0.884 E(BOND)=631.893 E(ANGL)=171.330 | | E(DIHE)=581.794 E(IMPR)=26.594 E(VDW )=1593.769 E(ELEC)=-26473.812 | | E(HARM)=22.316 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=58.005 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23386.167 grad(E)=1.170 E(BOND)=632.649 E(ANGL)=172.787 | | E(DIHE)=581.973 E(IMPR)=27.227 E(VDW )=1592.706 E(ELEC)=-26477.964 | | E(HARM)=23.466 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=57.871 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23392.502 grad(E)=1.231 E(BOND)=631.874 E(ANGL)=177.097 | | E(DIHE)=582.429 E(IMPR)=28.531 E(VDW )=1588.605 E(ELEC)=-26488.479 | | E(HARM)=27.112 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=57.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23392.712 grad(E)=1.042 E(BOND)=631.274 E(ANGL)=176.231 | | E(DIHE)=582.358 E(IMPR)=28.323 E(VDW )=1589.192 E(ELEC)=-26486.888 | | E(HARM)=26.523 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=57.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23398.176 grad(E)=0.888 E(BOND)=630.771 E(ANGL)=177.040 | | E(DIHE)=582.962 E(IMPR)=28.909 E(VDW )=1586.387 E(ELEC)=-26493.054 | | E(HARM)=28.848 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=57.572 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23398.189 grad(E)=0.931 E(BOND)=630.926 E(ANGL)=177.130 | | E(DIHE)=582.993 E(IMPR)=28.940 E(VDW )=1586.253 E(ELEC)=-26493.364 | | E(HARM)=28.973 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=57.564 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23403.277 grad(E)=0.784 E(BOND)=629.048 E(ANGL)=179.080 | | E(DIHE)=583.514 E(IMPR)=29.437 E(VDW )=1584.418 E(ELEC)=-26499.366 | | E(HARM)=31.124 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=57.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23403.392 grad(E)=0.901 E(BOND)=629.183 E(ANGL)=179.579 | | E(DIHE)=583.605 E(IMPR)=29.529 E(VDW )=1584.122 E(ELEC)=-26500.402 | | E(HARM)=31.518 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=57.323 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23406.688 grad(E)=1.077 E(BOND)=629.180 E(ANGL)=183.655 | | E(DIHE)=584.122 E(IMPR)=30.045 E(VDW )=1582.625 E(ELEC)=-26509.010 | | E(HARM)=34.020 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=56.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-23407.065 grad(E)=0.799 E(BOND)=628.423 E(ANGL)=182.445 | | E(DIHE)=583.994 E(IMPR)=29.911 E(VDW )=1582.965 E(ELEC)=-26506.918 | | E(HARM)=33.386 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=56.850 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-23410.726 grad(E)=0.622 E(BOND)=627.874 E(ANGL)=183.100 | | E(DIHE)=584.317 E(IMPR)=30.084 E(VDW )=1582.214 E(ELEC)=-26511.649 | | E(HARM)=34.696 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=56.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-23411.080 grad(E)=0.800 E(BOND)=628.329 E(ANGL)=183.652 | | E(DIHE)=584.457 E(IMPR)=30.168 E(VDW )=1581.928 E(ELEC)=-26513.641 | | E(HARM)=35.281 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=56.236 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23413.786 grad(E)=1.035 E(BOND)=629.607 E(ANGL)=184.198 | | E(DIHE)=584.775 E(IMPR)=30.259 E(VDW )=1580.732 E(ELEC)=-26518.677 | | E(HARM)=37.095 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=55.971 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-23414.103 grad(E)=0.763 E(BOND)=628.664 E(ANGL)=183.883 | | E(DIHE)=584.695 E(IMPR)=30.229 E(VDW )=1581.004 E(ELEC)=-26517.445 | | E(HARM)=36.629 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=56.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23417.643 grad(E)=0.619 E(BOND)=628.422 E(ANGL)=183.851 | | E(DIHE)=584.914 E(IMPR)=30.361 E(VDW )=1579.913 E(ELEC)=-26521.093 | | E(HARM)=37.823 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=55.988 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-23417.915 grad(E)=0.790 E(BOND)=628.934 E(ANGL)=184.064 | | E(DIHE)=584.998 E(IMPR)=30.421 E(VDW )=1579.544 E(ELEC)=-26522.423 | | E(HARM)=38.289 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=55.985 | | 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 782709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23420.556 grad(E)=0.966 E(BOND)=628.948 E(ANGL)=184.638 | | E(DIHE)=585.480 E(IMPR)=30.811 E(VDW )=1578.032 E(ELEC)=-26527.068 | | E(HARM)=40.080 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=55.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-23420.829 grad(E)=0.717 E(BOND)=628.356 E(ANGL)=184.350 | | E(DIHE)=585.365 E(IMPR)=30.711 E(VDW )=1578.366 E(ELEC)=-26525.981 | | E(HARM)=39.638 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=55.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-23423.695 grad(E)=0.576 E(BOND)=627.346 E(ANGL)=184.281 | | E(DIHE)=585.661 E(IMPR)=30.893 E(VDW )=1577.314 E(ELEC)=-26528.060 | | E(HARM)=40.669 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=56.021 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23464.364 grad(E)=0.648 E(BOND)=627.346 E(ANGL)=184.281 | | E(DIHE)=585.661 E(IMPR)=30.893 E(VDW )=1577.314 E(ELEC)=-26528.060 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=56.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-23458.843 grad(E)=2.314 E(BOND)=632.863 E(ANGL)=189.831 | | E(DIHE)=586.218 E(IMPR)=32.277 E(VDW )=1575.332 E(ELEC)=-26535.318 | | E(HARM)=0.104 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=56.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23465.982 grad(E)=0.603 E(BOND)=626.550 E(ANGL)=185.646 | | E(DIHE)=585.837 E(IMPR)=31.331 E(VDW )=1576.655 E(ELEC)=-26530.397 | | E(HARM)=0.011 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=56.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-23468.037 grad(E)=0.454 E(BOND)=626.069 E(ANGL)=187.321 | | E(DIHE)=585.949 E(IMPR)=32.076 E(VDW )=1576.071 E(ELEC)=-26533.505 | | E(HARM)=0.048 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=55.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23468.637 grad(E)=0.656 E(BOND)=626.242 E(ANGL)=189.157 | | E(DIHE)=586.053 E(IMPR)=32.760 E(VDW )=1575.574 E(ELEC)=-26536.299 | | E(HARM)=0.110 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=55.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23471.144 grad(E)=0.711 E(BOND)=625.955 E(ANGL)=192.211 | | E(DIHE)=586.599 E(IMPR)=34.666 E(VDW )=1574.323 E(ELEC)=-26542.546 | | E(HARM)=0.343 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=55.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-23471.152 grad(E)=0.673 E(BOND)=625.887 E(ANGL)=192.019 | | E(DIHE)=586.570 E(IMPR)=34.564 E(VDW )=1574.385 E(ELEC)=-26542.216 | | E(HARM)=0.326 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=55.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23474.226 grad(E)=0.551 E(BOND)=625.337 E(ANGL)=196.459 | | E(DIHE)=587.092 E(IMPR)=36.621 E(VDW )=1572.075 E(ELEC)=-26549.313 | | E(HARM)=0.707 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=54.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-23474.391 grad(E)=0.678 E(BOND)=625.555 E(ANGL)=197.941 | | E(DIHE)=587.247 E(IMPR)=37.236 E(VDW )=1571.437 E(ELEC)=-26551.380 | | E(HARM)=0.854 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=54.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-23476.601 grad(E)=0.887 E(BOND)=626.471 E(ANGL)=201.931 | | E(DIHE)=587.675 E(IMPR)=40.032 E(VDW )=1569.223 E(ELEC)=-26560.153 | | E(HARM)=1.674 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=54.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-23476.852 grad(E)=0.653 E(BOND)=625.759 E(ANGL)=200.823 | | E(DIHE)=587.570 E(IMPR)=39.343 E(VDW )=1569.733 E(ELEC)=-26558.029 | | E(HARM)=1.444 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=54.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23479.296 grad(E)=0.579 E(BOND)=626.272 E(ANGL)=203.433 | | E(DIHE)=587.942 E(IMPR)=41.114 E(VDW )=1568.462 E(ELEC)=-26564.734 | | E(HARM)=2.155 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=54.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-23479.309 grad(E)=0.622 E(BOND)=626.410 E(ANGL)=203.676 | | E(DIHE)=587.971 E(IMPR)=41.256 E(VDW )=1568.368 E(ELEC)=-26565.263 | | E(HARM)=2.219 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=54.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-23481.640 grad(E)=0.668 E(BOND)=626.869 E(ANGL)=205.724 | | E(DIHE)=588.220 E(IMPR)=42.648 E(VDW )=1567.564 E(ELEC)=-26571.877 | | E(HARM)=3.080 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=53.969 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-23481.645 grad(E)=0.700 E(BOND)=626.956 E(ANGL)=205.847 | | E(DIHE)=588.233 E(IMPR)=42.717 E(VDW )=1567.527 E(ELEC)=-26572.201 | | E(HARM)=3.127 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=53.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23484.333 grad(E)=0.580 E(BOND)=626.893 E(ANGL)=206.923 | | E(DIHE)=588.508 E(IMPR)=43.806 E(VDW )=1567.518 E(ELEC)=-26578.143 | | E(HARM)=4.190 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=53.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-23484.396 grad(E)=0.670 E(BOND)=627.106 E(ANGL)=207.205 | | E(DIHE)=588.558 E(IMPR)=44.003 E(VDW )=1567.529 E(ELEC)=-26579.200 | | E(HARM)=4.401 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=53.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23487.254 grad(E)=0.631 E(BOND)=626.445 E(ANGL)=208.150 | | E(DIHE)=588.984 E(IMPR)=44.714 E(VDW )=1567.673 E(ELEC)=-26584.805 | | E(HARM)=5.784 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=53.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23487.307 grad(E)=0.720 E(BOND)=626.571 E(ANGL)=208.377 | | E(DIHE)=589.052 E(IMPR)=44.828 E(VDW )=1567.709 E(ELEC)=-26585.681 | | E(HARM)=6.024 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=53.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23490.515 grad(E)=0.675 E(BOND)=626.319 E(ANGL)=208.618 | | E(DIHE)=589.489 E(IMPR)=45.320 E(VDW )=1567.597 E(ELEC)=-26591.446 | | E(HARM)=7.898 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=53.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23490.544 grad(E)=0.740 E(BOND)=626.462 E(ANGL)=208.706 | | E(DIHE)=589.536 E(IMPR)=45.374 E(VDW )=1567.596 E(ELEC)=-26592.046 | | E(HARM)=8.114 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=53.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23494.098 grad(E)=0.657 E(BOND)=626.137 E(ANGL)=209.217 | | E(DIHE)=590.129 E(IMPR)=45.673 E(VDW )=1566.864 E(ELEC)=-26598.329 | | E(HARM)=10.531 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=53.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-23494.136 grad(E)=0.727 E(BOND)=626.328 E(ANGL)=209.351 | | E(DIHE)=590.198 E(IMPR)=45.712 E(VDW )=1566.795 E(ELEC)=-26599.054 | | E(HARM)=10.837 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=53.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23497.353 grad(E)=0.662 E(BOND)=626.600 E(ANGL)=210.346 | | E(DIHE)=590.845 E(IMPR)=46.030 E(VDW )=1565.468 E(ELEC)=-26606.197 | | E(HARM)=13.850 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=53.778 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23497.368 grad(E)=0.620 E(BOND)=626.457 E(ANGL)=210.233 | | E(DIHE)=590.803 E(IMPR)=46.007 E(VDW )=1565.543 E(ELEC)=-26605.744 | | E(HARM)=13.645 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=53.765 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23499.033 grad(E)=0.698 E(BOND)=627.169 E(ANGL)=211.219 | | E(DIHE)=591.383 E(IMPR)=46.292 E(VDW )=1564.121 E(ELEC)=-26610.931 | | E(HARM)=15.816 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=53.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23499.186 grad(E)=0.524 E(BOND)=626.661 E(ANGL)=210.895 | | E(DIHE)=591.250 E(IMPR)=46.223 E(VDW )=1564.429 E(ELEC)=-26609.759 | | E(HARM)=15.305 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=53.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23500.614 grad(E)=0.409 E(BOND)=625.861 E(ANGL)=212.439 | | E(DIHE)=591.514 E(IMPR)=46.366 E(VDW )=1563.107 E(ELEC)=-26612.010 | | E(HARM)=16.486 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=53.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23500.628 grad(E)=0.449 E(BOND)=625.849 E(ANGL)=212.639 | | E(DIHE)=591.542 E(IMPR)=46.383 E(VDW )=1562.968 E(ELEC)=-26612.253 | | E(HARM)=16.618 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=53.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23501.631 grad(E)=0.442 E(BOND)=625.108 E(ANGL)=213.852 | | E(DIHE)=591.784 E(IMPR)=46.573 E(VDW )=1561.800 E(ELEC)=-26614.090 | | E(HARM)=17.488 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=53.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23501.634 grad(E)=0.422 E(BOND)=625.114 E(ANGL)=213.786 | | E(DIHE)=591.773 E(IMPR)=46.564 E(VDW )=1561.852 E(ELEC)=-26614.006 | | E(HARM)=17.447 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=53.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23502.650 grad(E)=0.365 E(BOND)=624.722 E(ANGL)=215.151 | | E(DIHE)=592.001 E(IMPR)=46.761 E(VDW )=1560.665 E(ELEC)=-26615.887 | | E(HARM)=18.120 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=53.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23502.672 grad(E)=0.420 E(BOND)=624.745 E(ANGL)=215.417 | | E(DIHE)=592.040 E(IMPR)=46.797 E(VDW )=1560.467 E(ELEC)=-26616.209 | | E(HARM)=18.239 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=53.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23503.726 grad(E)=0.402 E(BOND)=624.368 E(ANGL)=216.362 | | E(DIHE)=592.270 E(IMPR)=47.157 E(VDW )=1559.079 E(ELEC)=-26617.885 | | E(HARM)=18.938 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=54.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23503.727 grad(E)=0.413 E(BOND)=624.375 E(ANGL)=216.394 | | E(DIHE)=592.276 E(IMPR)=47.168 E(VDW )=1559.042 E(ELEC)=-26617.930 | | E(HARM)=18.958 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=54.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-23504.793 grad(E)=0.381 E(BOND)=624.369 E(ANGL)=216.231 | | E(DIHE)=592.463 E(IMPR)=47.558 E(VDW )=1558.010 E(ELEC)=-26619.036 | | E(HARM)=19.537 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=54.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23504.795 grad(E)=0.397 E(BOND)=624.395 E(ANGL)=216.234 | | E(DIHE)=592.472 E(IMPR)=47.576 E(VDW )=1557.965 E(ELEC)=-26619.086 | | E(HARM)=19.564 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=54.144 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23505.476 grad(E)=0.460 E(BOND)=625.612 E(ANGL)=215.428 | | E(DIHE)=592.665 E(IMPR)=48.001 E(VDW )=1556.965 E(ELEC)=-26620.354 | | E(HARM)=20.110 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=54.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-23505.548 grad(E)=0.341 E(BOND)=625.182 E(ANGL)=215.567 | | E(DIHE)=592.619 E(IMPR)=47.898 E(VDW )=1557.194 E(ELEC)=-26620.055 | | E(HARM)=19.975 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=54.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23506.216 grad(E)=0.290 E(BOND)=625.372 E(ANGL)=215.111 | | E(DIHE)=592.769 E(IMPR)=48.097 E(VDW )=1556.827 E(ELEC)=-26620.813 | | E(HARM)=20.213 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=54.122 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51257 16.23418 -24.83263 velocity [A/ps] : -0.00260 0.01027 0.01770 ang. mom. [amu A/ps] : -54679.90027 175069.16467 46115.42655 kin. ener. [Kcal/mol] : 0.14417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51257 16.23418 -24.83263 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21828.887 E(kin)=1697.542 temperature=100.422 | | Etotal =-23526.428 grad(E)=0.327 E(BOND)=625.372 E(ANGL)=215.111 | | E(DIHE)=592.769 E(IMPR)=48.097 E(VDW )=1556.827 E(ELEC)=-26620.813 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=54.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19837.628 E(kin)=1383.453 temperature=81.842 | | Etotal =-21221.081 grad(E)=16.694 E(BOND)=1256.053 E(ANGL)=664.925 | | E(DIHE)=609.725 E(IMPR)=77.780 E(VDW )=1571.488 E(ELEC)=-25881.259 | | E(HARM)=419.804 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=55.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20674.522 E(kin)=1364.545 temperature=80.723 | | Etotal =-22039.067 grad(E)=13.015 E(BOND)=958.804 E(ANGL)=510.769 | | E(DIHE)=601.024 E(IMPR)=62.662 E(VDW )=1607.007 E(ELEC)=-26187.186 | | E(HARM)=345.067 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=58.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=636.948 E(kin)=171.768 temperature=10.161 | | Etotal =558.877 grad(E)=2.521 E(BOND)=103.777 E(ANGL)=104.053 | | E(DIHE)=5.310 E(IMPR)=8.993 E(VDW )=37.876 E(ELEC)=286.447 | | E(HARM)=143.213 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20172.503 E(kin)=1731.364 temperature=102.423 | | Etotal =-21903.867 grad(E)=15.236 E(BOND)=960.127 E(ANGL)=610.253 | | E(DIHE)=626.546 E(IMPR)=65.340 E(VDW )=1630.094 E(ELEC)=-26213.943 | | E(HARM)=359.994 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=53.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19934.709 E(kin)=1758.563 temperature=104.032 | | Etotal =-21693.272 grad(E)=14.797 E(BOND)=1032.769 E(ANGL)=596.096 | | E(DIHE)=620.144 E(IMPR)=74.399 E(VDW )=1601.055 E(ELEC)=-26083.028 | | E(HARM)=404.224 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=55.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.973 E(kin)=145.065 temperature=8.582 | | Etotal =217.402 grad(E)=1.775 E(BOND)=99.980 E(ANGL)=75.479 | | E(DIHE)=3.917 E(IMPR)=4.425 E(VDW )=22.179 E(ELEC)=124.073 | | E(HARM)=30.123 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=1.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20304.615 E(kin)=1561.554 temperature=92.378 | | Etotal =-21866.169 grad(E)=13.906 E(BOND)=995.786 E(ANGL)=553.433 | | E(DIHE)=610.584 E(IMPR)=68.530 E(VDW )=1604.031 E(ELEC)=-26135.107 | | E(HARM)=374.646 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=57.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=592.519 E(kin)=253.154 temperature=14.976 | | Etotal =457.927 grad(E)=2.355 E(BOND)=108.400 E(ANGL)=100.410 | | E(DIHE)=10.638 E(IMPR)=9.202 E(VDW )=31.178 E(ELEC)=226.794 | | E(HARM)=107.627 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20027.894 E(kin)=1731.408 temperature=102.426 | | Etotal =-21759.301 grad(E)=14.171 E(BOND)=1001.469 E(ANGL)=569.746 | | E(DIHE)=625.806 E(IMPR)=66.906 E(VDW )=1624.614 E(ELEC)=-26096.484 | | E(HARM)=382.950 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=59.570 | | 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)=-20091.807 E(kin)=1666.830 temperature=98.605 | | Etotal =-21758.636 grad(E)=14.450 E(BOND)=1022.914 E(ANGL)=577.296 | | E(DIHE)=626.184 E(IMPR)=62.904 E(VDW )=1627.907 E(ELEC)=-26126.519 | | E(HARM)=386.516 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=58.866 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.436 E(kin)=104.711 temperature=6.194 | | Etotal =112.526 grad(E)=1.414 E(BOND)=81.522 E(ANGL)=48.341 | | E(DIHE)=1.050 E(IMPR)=2.272 E(VDW )=9.086 E(ELEC)=38.796 | | E(HARM)=18.296 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=3.601 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20233.679 E(kin)=1596.646 temperature=94.454 | | Etotal =-21830.325 grad(E)=14.088 E(BOND)=1004.829 E(ANGL)=561.387 | | E(DIHE)=615.784 E(IMPR)=66.655 E(VDW )=1611.989 E(ELEC)=-26132.245 | | E(HARM)=378.602 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=57.798 | | 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 150 steps ----------------------- | E(kin)+E(total)=495.312 E(kin)=221.003 temperature=13.074 | | Etotal =382.869 grad(E)=2.105 E(BOND)=101.057 E(ANGL)=87.332 | | E(DIHE)=11.397 E(IMPR)=8.075 E(VDW )=28.324 E(ELEC)=186.570 | | E(HARM)=88.686 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20126.057 E(kin)=1680.316 temperature=99.403 | | Etotal =-21806.373 grad(E)=14.331 E(BOND)=994.600 E(ANGL)=577.328 | | E(DIHE)=613.634 E(IMPR)=68.938 E(VDW )=1617.975 E(ELEC)=-26133.113 | | E(HARM)=392.780 E(CDIH)=5.558 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20085.022 E(kin)=1707.351 temperature=101.003 | | Etotal =-21792.374 grad(E)=14.465 E(BOND)=1001.926 E(ANGL)=575.934 | | E(DIHE)=619.748 E(IMPR)=69.009 E(VDW )=1614.991 E(ELEC)=-26125.725 | | E(HARM)=389.217 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=57.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.800 E(kin)=70.920 temperature=4.195 | | Etotal =67.100 grad(E)=0.729 E(BOND)=69.941 E(ANGL)=25.111 | | E(DIHE)=3.042 E(IMPR)=1.838 E(VDW )=12.770 E(ELEC)=36.597 | | E(HARM)=6.066 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.487 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20196.515 E(kin)=1624.322 temperature=96.091 | | Etotal =-21820.837 grad(E)=14.182 E(BOND)=1004.103 E(ANGL)=565.024 | | E(DIHE)=616.775 E(IMPR)=67.243 E(VDW )=1612.740 E(ELEC)=-26130.615 | | E(HARM)=381.256 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=57.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=433.906 E(kin)=200.467 temperature=11.859 | | Etotal =333.672 grad(E)=1.866 E(BOND)=94.254 E(ANGL)=76.926 | | E(DIHE)=10.133 E(IMPR)=7.126 E(VDW )=25.380 E(ELEC)=162.632 | | E(HARM)=77.002 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51400 16.23308 -24.83250 velocity [A/ps] : 0.01563 0.02935 -0.02388 ang. mom. [amu A/ps] : -65030.34233 119486.76759 36230.91849 kin. ener. [Kcal/mol] : 0.56805 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51400 16.23308 -24.83250 velocity [A/ps] : 0.03759 0.04159 -0.00500 ang. mom. [amu A/ps] : 178072.98761 137381.29789 58677.35811 kin. ener. [Kcal/mol] : 1.07338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51400 16.23308 -24.83250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18797.010 E(kin)=3402.144 temperature=201.262 | | Etotal =-22199.154 grad(E)=13.961 E(BOND)=994.600 E(ANGL)=577.328 | | E(DIHE)=613.634 E(IMPR)=68.938 E(VDW )=1617.975 E(ELEC)=-26133.113 | | E(HARM)=0.000 E(CDIH)=5.558 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 | ------------------------------------------------------------------------------- NBONDS: found 783250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16366.944 E(kin)=3179.479 temperature=188.090 | | Etotal =-19546.423 grad(E)=22.348 E(BOND)=1709.470 E(ANGL)=1005.111 | | E(DIHE)=630.061 E(IMPR)=90.460 E(VDW )=1587.743 E(ELEC)=-25444.527 | | E(HARM)=794.048 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=70.828 | | 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)=-17351.279 E(kin)=2980.738 temperature=176.333 | | Etotal =-20332.017 grad(E)=20.118 E(BOND)=1430.227 E(ANGL)=897.779 | | E(DIHE)=621.565 E(IMPR)=80.287 E(VDW )=1657.274 E(ELEC)=-25769.716 | | E(HARM)=680.580 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=62.422 | | 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)=802.239 E(kin)=215.179 temperature=12.729 | | Etotal =684.707 grad(E)=1.732 E(BOND)=121.415 E(ANGL)=108.894 | | E(DIHE)=3.870 E(IMPR)=6.219 E(VDW )=53.390 E(ELEC)=281.920 | | E(HARM)=268.754 E(CDIH)=1.994 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 782830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16629.640 E(kin)=3451.011 temperature=204.153 | | Etotal =-20080.650 grad(E)=22.019 E(BOND)=1507.174 E(ANGL)=998.044 | | E(DIHE)=640.046 E(IMPR)=81.256 E(VDW )=1711.057 E(ELEC)=-25804.144 | | E(HARM)=714.368 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=61.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16407.241 E(kin)=3432.757 temperature=203.073 | | Etotal =-19839.999 grad(E)=21.713 E(BOND)=1550.370 E(ANGL)=991.494 | | E(DIHE)=635.981 E(IMPR)=86.477 E(VDW )=1643.931 E(ELEC)=-25578.524 | | E(HARM)=757.885 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=64.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.923 E(kin)=117.045 temperature=6.924 | | Etotal =182.827 grad(E)=0.953 E(BOND)=94.893 E(ANGL)=62.305 | | E(DIHE)=2.958 E(IMPR)=1.983 E(VDW )=46.324 E(ELEC)=152.438 | | E(HARM)=25.859 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.027 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16879.260 E(kin)=3206.748 temperature=189.703 | | Etotal =-20086.008 grad(E)=20.915 E(BOND)=1490.299 E(ANGL)=944.637 | | E(DIHE)=628.773 E(IMPR)=83.382 E(VDW )=1650.602 E(ELEC)=-25674.120 | | E(HARM)=719.232 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=63.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=742.428 E(kin)=284.747 temperature=16.845 | | Etotal =558.252 grad(E)=1.609 E(BOND)=124.426 E(ANGL)=100.327 | | E(DIHE)=7.989 E(IMPR)=5.557 E(VDW )=50.425 E(ELEC)=245.961 | | E(HARM)=194.789 E(CDIH)=1.868 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 | ------------------------------------------------------------------------------- NBONDS: found 782437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16454.988 E(kin)=3326.729 temperature=196.801 | | Etotal =-19781.717 grad(E)=21.943 E(BOND)=1520.726 E(ANGL)=1009.506 | | E(DIHE)=632.137 E(IMPR)=80.744 E(VDW )=1664.161 E(ELEC)=-25531.852 | | E(HARM)=775.673 E(CDIH)=10.946 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)=-16583.242 E(kin)=3347.867 temperature=198.051 | | Etotal =-19931.109 grad(E)=21.417 E(BOND)=1532.919 E(ANGL)=966.217 | | E(DIHE)=637.297 E(IMPR)=78.238 E(VDW )=1670.562 E(ELEC)=-25648.970 | | E(HARM)=760.780 E(CDIH)=7.691 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.469 E(kin)=86.549 temperature=5.120 | | Etotal =120.833 grad(E)=0.879 E(BOND)=76.974 E(ANGL)=48.519 | | E(DIHE)=3.262 E(IMPR)=1.922 E(VDW )=19.471 E(ELEC)=54.888 | | E(HARM)=27.579 E(CDIH)=2.013 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)=-16780.587 E(kin)=3253.787 temperature=192.486 | | Etotal =-20034.375 grad(E)=21.083 E(BOND)=1504.506 E(ANGL)=951.830 | | E(DIHE)=631.614 E(IMPR)=81.667 E(VDW )=1657.256 E(ELEC)=-25665.737 | | E(HARM)=733.081 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=63.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=623.488 E(kin)=246.934 temperature=14.608 | | Etotal =466.864 grad(E)=1.428 E(BOND)=112.693 E(ANGL)=87.170 | | E(DIHE)=7.889 E(IMPR)=5.263 E(VDW )=43.704 E(ELEC)=203.656 | | E(HARM)=161.035 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16687.434 E(kin)=3578.253 temperature=211.680 | | Etotal =-20265.687 grad(E)=19.997 E(BOND)=1377.463 E(ANGL)=864.769 | | E(DIHE)=628.126 E(IMPR)=77.573 E(VDW )=1681.255 E(ELEC)=-25689.841 | | E(HARM)=721.248 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=65.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16526.899 E(kin)=3425.514 temperature=202.645 | | Etotal =-19952.413 grad(E)=21.477 E(BOND)=1524.462 E(ANGL)=970.022 | | E(DIHE)=632.456 E(IMPR)=80.568 E(VDW )=1685.537 E(ELEC)=-25670.135 | | E(HARM)=750.998 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=64.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.863 E(kin)=76.559 temperature=4.529 | | Etotal =118.506 grad(E)=0.755 E(BOND)=83.904 E(ANGL)=42.817 | | E(DIHE)=3.168 E(IMPR)=2.540 E(VDW )=23.285 E(ELEC)=91.233 | | E(HARM)=11.227 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16717.165 E(kin)=3296.719 temperature=195.026 | | Etotal =-20013.884 grad(E)=21.181 E(BOND)=1509.495 E(ANGL)=956.378 | | E(DIHE)=631.825 E(IMPR)=81.392 E(VDW )=1664.326 E(ELEC)=-25666.836 | | E(HARM)=737.561 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=64.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=552.092 E(kin)=229.624 temperature=13.584 | | Etotal =410.173 grad(E)=1.304 E(BOND)=106.581 E(ANGL)=78.862 | | E(DIHE)=7.023 E(IMPR)=4.756 E(VDW )=41.449 E(ELEC)=182.185 | | E(HARM)=139.789 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51395 16.23143 -24.83606 velocity [A/ps] : -0.03508 -0.00604 0.01347 ang. mom. [amu A/ps] : -42480.00156 52991.09380-107902.80634 kin. ener. [Kcal/mol] : 0.49073 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51395 16.23143 -24.83606 velocity [A/ps] : -0.00910 -0.00111 0.06008 ang. mom. [amu A/ps] : -34724.02999-247065.87384-137572.30347 kin. ener. [Kcal/mol] : 1.25141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51395 16.23143 -24.83606 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15991.435 E(kin)=4995.500 temperature=295.521 | | Etotal =-20986.935 grad(E)=19.557 E(BOND)=1377.463 E(ANGL)=864.769 | | E(DIHE)=628.126 E(IMPR)=77.573 E(VDW )=1681.255 E(ELEC)=-25689.841 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=65.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12686.518 E(kin)=4757.949 temperature=281.468 | | Etotal =-17444.467 grad(E)=27.967 E(BOND)=2311.382 E(ANGL)=1419.746 | | E(DIHE)=644.593 E(IMPR)=111.660 E(VDW )=1611.173 E(ELEC)=-24811.176 | | E(HARM)=1188.416 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=65.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14053.921 E(kin)=4525.747 temperature=267.732 | | Etotal =-18579.668 grad(E)=25.323 E(BOND)=1943.643 E(ANGL)=1241.117 | | E(DIHE)=635.548 E(IMPR)=92.133 E(VDW )=1684.321 E(ELEC)=-25241.441 | | E(HARM)=983.402 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=70.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.010 E(kin)=255.205 temperature=15.097 | | Etotal =925.643 grad(E)=1.727 E(BOND)=166.321 E(ANGL)=137.533 | | E(DIHE)=5.586 E(IMPR)=10.414 E(VDW )=96.685 E(ELEC)=370.550 | | E(HARM)=394.701 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12994.936 E(kin)=5197.363 temperature=307.463 | | Etotal =-18192.299 grad(E)=27.481 E(BOND)=2101.309 E(ANGL)=1345.045 | | E(DIHE)=650.592 E(IMPR)=96.972 E(VDW )=1778.627 E(ELEC)=-25271.669 | | E(HARM)=1027.190 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=68.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12736.450 E(kin)=5135.214 temperature=303.786 | | Etotal =-17871.663 grad(E)=27.151 E(BOND)=2135.688 E(ANGL)=1386.949 | | E(DIHE)=650.132 E(IMPR)=104.020 E(VDW )=1690.364 E(ELEC)=-25003.495 | | E(HARM)=1086.222 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=68.145 | | 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)=140.329 E(kin)=124.408 temperature=7.360 | | Etotal =211.041 grad(E)=0.842 E(BOND)=98.547 E(ANGL)=66.792 | | E(DIHE)=2.869 E(IMPR)=4.480 E(VDW )=48.510 E(ELEC)=168.826 | | E(HARM)=41.987 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13395.185 E(kin)=4830.480 temperature=285.759 | | Etotal =-18225.665 grad(E)=26.237 E(BOND)=2039.665 E(ANGL)=1314.033 | | E(DIHE)=642.840 E(IMPR)=98.077 E(VDW )=1687.342 E(ELEC)=-25122.468 | | E(HARM)=1034.812 E(CDIH)=10.607 E(NCS )=0.000 E(NOE )=69.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1010.743 E(kin)=364.919 temperature=21.588 | | Etotal =758.943 grad(E)=1.637 E(BOND)=167.055 E(ANGL)=130.403 | | E(DIHE)=8.538 E(IMPR)=9.979 E(VDW )=76.549 E(ELEC)=311.544 | | E(HARM)=285.340 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12913.876 E(kin)=5027.735 temperature=297.428 | | Etotal =-17941.611 grad(E)=27.067 E(BOND)=2107.100 E(ANGL)=1377.591 | | E(DIHE)=646.745 E(IMPR)=101.163 E(VDW )=1661.919 E(ELEC)=-25028.736 | | E(HARM)=1121.376 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=63.031 | | 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)=-13024.479 E(kin)=5051.691 temperature=298.845 | | Etotal =-18076.170 grad(E)=26.749 E(BOND)=2094.829 E(ANGL)=1347.745 | | E(DIHE)=648.711 E(IMPR)=98.293 E(VDW )=1717.451 E(ELEC)=-25157.873 | | E(HARM)=1097.990 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=67.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.688 E(kin)=103.664 temperature=6.133 | | Etotal =125.072 grad(E)=0.841 E(BOND)=106.793 E(ANGL)=68.132 | | E(DIHE)=1.490 E(IMPR)=2.361 E(VDW )=32.102 E(ELEC)=77.737 | | E(HARM)=39.829 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=2.871 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13271.616 E(kin)=4904.217 temperature=290.121 | | Etotal =-18175.834 grad(E)=26.408 E(BOND)=2058.053 E(ANGL)=1325.270 | | E(DIHE)=644.797 E(IMPR)=98.149 E(VDW )=1697.379 E(ELEC)=-25134.270 | | E(HARM)=1055.871 E(CDIH)=10.133 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 150 steps ----------------------- | E(kin)+E(total)=844.225 E(kin)=321.300 temperature=19.007 | | Etotal =627.835 grad(E)=1.443 E(BOND)=151.930 E(ANGL)=114.615 | | E(DIHE)=7.550 E(IMPR)=8.262 E(VDW )=66.719 E(ELEC)=258.842 | | E(HARM)=235.998 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13051.802 E(kin)=5326.867 temperature=315.124 | | Etotal =-18378.669 grad(E)=25.418 E(BOND)=1925.601 E(ANGL)=1232.722 | | E(DIHE)=641.588 E(IMPR)=94.077 E(VDW )=1711.440 E(ELEC)=-25111.815 | | E(HARM)=1045.635 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=68.801 | | 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)=-12948.415 E(kin)=5101.457 temperature=301.789 | | Etotal =-18049.872 grad(E)=26.817 E(BOND)=2081.656 E(ANGL)=1369.890 | | E(DIHE)=643.662 E(IMPR)=99.879 E(VDW )=1686.558 E(ELEC)=-25111.404 | | E(HARM)=1097.792 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=70.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.784 E(kin)=95.732 temperature=5.663 | | Etotal =111.725 grad(E)=0.746 E(BOND)=89.325 E(ANGL)=58.969 | | E(DIHE)=1.945 E(IMPR)=6.669 E(VDW )=11.268 E(ELEC)=71.643 | | E(HARM)=23.540 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13190.816 E(kin)=4953.527 temperature=293.038 | | Etotal =-18144.343 grad(E)=26.510 E(BOND)=2063.954 E(ANGL)=1336.425 | | E(DIHE)=644.513 E(IMPR)=98.581 E(VDW )=1694.673 E(ELEC)=-25128.553 | | E(HARM)=1066.351 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=69.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=744.688 E(kin)=294.976 temperature=17.450 | | Etotal =549.298 grad(E)=1.316 E(BOND)=139.325 E(ANGL)=105.333 | | E(DIHE)=6.628 E(IMPR)=7.929 E(VDW )=58.243 E(ELEC)=227.224 | | E(HARM)=205.522 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51293 16.22746 -24.83218 velocity [A/ps] : 0.04582 -0.01924 -0.00891 ang. mom. [amu A/ps] : 70306.76786 -93189.59492-105164.80841 kin. ener. [Kcal/mol] : 0.86378 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51293 16.22746 -24.83218 velocity [A/ps] : -0.03680 0.04261 -0.03565 ang. mom. [amu A/ps] : 112285.92306 -75316.44830 181167.27321 kin. ener. [Kcal/mol] : 1.50461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51293 16.22746 -24.83218 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12594.818 E(kin)=6829.485 temperature=404.015 | | Etotal =-19424.303 grad(E)=24.848 E(BOND)=1925.601 E(ANGL)=1232.722 | | E(DIHE)=641.588 E(IMPR)=94.077 E(VDW )=1711.440 E(ELEC)=-25111.815 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=68.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9077.061 E(kin)=6622.290 temperature=391.758 | | Etotal =-15699.350 grad(E)=31.720 E(BOND)=2697.209 E(ANGL)=1791.991 | | E(DIHE)=650.897 E(IMPR)=112.257 E(VDW )=1473.840 E(ELEC)=-24107.021 | | E(HARM)=1595.586 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=68.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10583.298 E(kin)=6182.651 temperature=365.750 | | Etotal =-16765.950 grad(E)=29.627 E(BOND)=2427.985 E(ANGL)=1628.625 | | E(DIHE)=642.774 E(IMPR)=100.451 E(VDW )=1652.167 E(ELEC)=-24632.366 | | E(HARM)=1322.054 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=77.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1188.859 E(kin)=295.759 temperature=17.496 | | Etotal =1056.516 grad(E)=1.623 E(BOND)=167.903 E(ANGL)=150.508 | | E(DIHE)=5.044 E(IMPR)=7.293 E(VDW )=146.235 E(ELEC)=401.549 | | E(HARM)=540.827 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9332.079 E(kin)=6758.023 temperature=399.787 | | Etotal =-16090.102 grad(E)=31.764 E(BOND)=2686.409 E(ANGL)=1823.244 | | E(DIHE)=660.835 E(IMPR)=104.170 E(VDW )=1756.481 E(ELEC)=-24703.049 | | E(HARM)=1488.472 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=77.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9137.865 E(kin)=6808.335 temperature=402.764 | | Etotal =-15946.200 grad(E)=31.333 E(BOND)=2649.282 E(ANGL)=1783.786 | | E(DIHE)=656.184 E(IMPR)=114.720 E(VDW )=1662.303 E(ELEC)=-24362.993 | | E(HARM)=1463.184 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=73.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.415 E(kin)=113.551 temperature=6.717 | | Etotal =174.806 grad(E)=0.819 E(BOND)=103.955 E(ANGL)=71.510 | | E(DIHE)=3.334 E(IMPR)=5.521 E(VDW )=81.037 E(ELEC)=183.937 | | E(HARM)=47.158 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=8.031 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9860.582 E(kin)=6495.493 temperature=384.257 | | Etotal =-16356.075 grad(E)=30.480 E(BOND)=2538.634 E(ANGL)=1706.206 | | E(DIHE)=649.479 E(IMPR)=107.586 E(VDW )=1657.235 E(ELEC)=-24497.679 | | E(HARM)=1392.619 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=75.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1111.608 E(kin)=384.777 temperature=22.762 | | Etotal =861.039 grad(E)=1.543 E(BOND)=178.163 E(ANGL)=141.074 | | E(DIHE)=7.952 E(IMPR)=9.630 E(VDW )=118.328 E(ELEC)=340.114 | | E(HARM)=390.306 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9255.746 E(kin)=6678.938 temperature=395.109 | | Etotal =-15934.684 grad(E)=31.249 E(BOND)=2621.455 E(ANGL)=1788.743 | | E(DIHE)=660.034 E(IMPR)=116.901 E(VDW )=1736.322 E(ELEC)=-24426.459 | | E(HARM)=1477.539 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=72.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9341.087 E(kin)=6745.360 temperature=399.038 | | Etotal =-16086.447 grad(E)=31.039 E(BOND)=2607.350 E(ANGL)=1757.269 | | E(DIHE)=659.821 E(IMPR)=107.853 E(VDW )=1688.128 E(ELEC)=-24445.152 | | E(HARM)=1452.580 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=71.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.985 E(kin)=87.773 temperature=5.192 | | Etotal =106.245 grad(E)=0.636 E(BOND)=103.330 E(ANGL)=57.405 | | E(DIHE)=3.450 E(IMPR)=3.077 E(VDW )=38.801 E(ELEC)=105.607 | | E(HARM)=19.751 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=3.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9687.417 E(kin)=6578.782 temperature=389.184 | | Etotal =-16266.199 grad(E)=30.666 E(BOND)=2561.539 E(ANGL)=1723.227 | | E(DIHE)=652.926 E(IMPR)=107.675 E(VDW )=1667.533 E(ELEC)=-24480.170 | | E(HARM)=1412.606 E(CDIH)=14.271 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=940.524 E(kin)=339.329 temperature=20.074 | | Etotal =717.062 grad(E)=1.338 E(BOND)=160.529 E(ANGL)=122.253 | | E(DIHE)=8.360 E(IMPR)=8.062 E(VDW )=100.241 E(ELEC)=285.393 | | E(HARM)=320.137 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=6.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9436.572 E(kin)=7133.160 temperature=421.980 | | Etotal =-16569.732 grad(E)=29.275 E(BOND)=2361.459 E(ANGL)=1679.630 | | E(DIHE)=657.447 E(IMPR)=108.676 E(VDW )=1680.955 E(ELEC)=-24471.575 | | E(HARM)=1322.261 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=82.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9236.006 E(kin)=6802.010 temperature=402.390 | | Etotal =-16038.016 grad(E)=31.064 E(BOND)=2615.850 E(ANGL)=1762.392 | | E(DIHE)=661.904 E(IMPR)=108.588 E(VDW )=1706.260 E(ELEC)=-24438.962 | | E(HARM)=1454.476 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=75.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.940 E(kin)=107.445 temperature=6.356 | | Etotal =158.520 grad(E)=0.696 E(BOND)=107.215 E(ANGL)=54.201 | | E(DIHE)=2.312 E(IMPR)=6.641 E(VDW )=18.389 E(ELEC)=95.773 | | E(HARM)=65.334 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=3.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9574.564 E(kin)=6634.589 temperature=392.485 | | Etotal =-16209.153 grad(E)=30.766 E(BOND)=2575.117 E(ANGL)=1733.018 | | E(DIHE)=655.171 E(IMPR)=107.903 E(VDW )=1677.214 E(ELEC)=-24469.868 | | E(HARM)=1423.074 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=74.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=838.416 E(kin)=313.987 temperature=18.575 | | Etotal =633.780 grad(E)=1.222 E(BOND)=150.845 E(ANGL)=110.596 | | E(DIHE)=8.299 E(IMPR)=7.741 E(VDW )=88.893 E(ELEC)=252.385 | | E(HARM)=279.753 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=5.716 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.50871 16.22855 -24.82742 velocity [A/ps] : 0.00266 0.00423 0.04502 ang. mom. [amu A/ps] : 227652.95651 129762.90917 109039.88180 kin. ener. [Kcal/mol] : 0.69528 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2216 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.50871 16.22855 -24.82742 velocity [A/ps] : -0.00067 -0.07271 -0.04102 ang. mom. [amu A/ps] :-110745.54840 -65506.19531 245075.77094 kin. ener. [Kcal/mol] : 2.36151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.50871 16.22855 -24.82742 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9443.953 E(kin)=8448.041 temperature=499.765 | | Etotal =-17891.993 grad(E)=28.724 E(BOND)=2361.459 E(ANGL)=1679.630 | | E(DIHE)=657.447 E(IMPR)=108.676 E(VDW )=1680.955 E(ELEC)=-24471.575 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=82.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5282.342 E(kin)=8144.251 temperature=481.793 | | Etotal =-13426.593 grad(E)=35.865 E(BOND)=3258.983 E(ANGL)=2352.292 | | E(DIHE)=674.637 E(IMPR)=138.767 E(VDW )=1491.789 E(ELEC)=-23443.261 | | E(HARM)=1994.716 E(CDIH)=25.018 E(NCS )=0.000 E(NOE )=80.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7165.969 E(kin)=7763.231 temperature=459.253 | | Etotal =-14929.200 grad(E)=33.249 E(BOND)=2901.638 E(ANGL)=2041.386 | | E(DIHE)=669.737 E(IMPR)=119.502 E(VDW )=1656.162 E(ELEC)=-24021.338 | | E(HARM)=1599.523 E(CDIH)=17.120 E(NCS )=0.000 E(NOE )=87.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1397.114 E(kin)=289.520 temperature=17.127 | | Etotal =1290.690 grad(E)=1.622 E(BOND)=187.805 E(ANGL)=171.587 | | E(DIHE)=8.502 E(IMPR)=12.790 E(VDW )=141.107 E(ELEC)=427.891 | | E(HARM)=689.248 E(CDIH)=4.828 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 781349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5591.035 E(kin)=8390.218 temperature=496.344 | | Etotal =-13981.254 grad(E)=35.695 E(BOND)=3205.110 E(ANGL)=2382.242 | | E(DIHE)=667.457 E(IMPR)=126.081 E(VDW )=1675.115 E(ELEC)=-23908.800 | | E(HARM)=1775.840 E(CDIH)=17.012 E(NCS )=0.000 E(NOE )=78.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.447 E(kin)=8510.152 temperature=503.439 | | Etotal =-13863.599 grad(E)=35.190 E(BOND)=3166.832 E(ANGL)=2236.063 | | E(DIHE)=676.946 E(IMPR)=127.822 E(VDW )=1596.218 E(ELEC)=-23572.675 | | E(HARM)=1804.582 E(CDIH)=17.570 E(NCS )=0.000 E(NOE )=83.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.431 E(kin)=116.169 temperature=6.872 | | Etotal =207.712 grad(E)=0.665 E(BOND)=117.282 E(ANGL)=81.384 | | E(DIHE)=6.344 E(IMPR)=3.826 E(VDW )=53.756 E(ELEC)=138.752 | | E(HARM)=72.957 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=6.944 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6259.708 E(kin)=8136.691 temperature=481.346 | | Etotal =-14396.399 grad(E)=34.220 E(BOND)=3034.235 E(ANGL)=2138.725 | | E(DIHE)=673.342 E(IMPR)=123.662 E(VDW )=1626.190 E(ELEC)=-23797.006 | | E(HARM)=1702.053 E(CDIH)=17.345 E(NCS )=0.000 E(NOE )=85.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1345.296 E(kin)=433.741 temperature=25.659 | | Etotal =1066.953 grad(E)=1.574 E(BOND)=205.170 E(ANGL)=165.854 | | E(DIHE)=8.322 E(IMPR)=10.316 E(VDW )=110.900 E(ELEC)=389.225 | | E(HARM)=500.705 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5616.537 E(kin)=8460.726 temperature=500.515 | | Etotal =-14077.263 grad(E)=34.812 E(BOND)=3035.380 E(ANGL)=2155.453 | | E(DIHE)=667.367 E(IMPR)=124.449 E(VDW )=1694.398 E(ELEC)=-23701.745 | | E(HARM)=1836.514 E(CDIH)=15.311 E(NCS )=0.000 E(NOE )=95.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5630.826 E(kin)=8456.504 temperature=500.265 | | Etotal =-14087.330 grad(E)=34.870 E(BOND)=3123.780 E(ANGL)=2185.140 | | E(DIHE)=671.934 E(IMPR)=121.551 E(VDW )=1707.248 E(ELEC)=-23786.520 | | E(HARM)=1788.631 E(CDIH)=15.698 E(NCS )=0.000 E(NOE )=85.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.364 E(kin)=97.420 temperature=5.763 | | Etotal =98.111 grad(E)=0.728 E(BOND)=99.708 E(ANGL)=66.285 | | E(DIHE)=1.851 E(IMPR)=4.710 E(VDW )=20.632 E(ELEC)=76.254 | | E(HARM)=25.368 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6050.081 E(kin)=8243.296 temperature=487.652 | | Etotal =-14293.376 grad(E)=34.437 E(BOND)=3064.083 E(ANGL)=2154.196 | | E(DIHE)=672.872 E(IMPR)=122.959 E(VDW )=1653.209 E(ELEC)=-23793.511 | | E(HARM)=1730.912 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=85.107 | | 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 150 steps ----------------------- | E(kin)+E(total)=1137.820 E(kin)=388.990 temperature=23.012 | | Etotal =885.077 grad(E)=1.387 E(BOND)=182.096 E(ANGL)=142.413 | | E(DIHE)=6.910 E(IMPR)=8.907 E(VDW )=99.001 E(ELEC)=320.874 | | E(HARM)=411.117 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=6.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5775.969 E(kin)=8603.799 temperature=508.979 | | Etotal =-14379.768 grad(E)=33.903 E(BOND)=2991.345 E(ANGL)=2136.247 | | E(DIHE)=673.702 E(IMPR)=123.915 E(VDW )=1683.103 E(ELEC)=-23806.201 | | E(HARM)=1724.601 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=79.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5688.899 E(kin)=8481.722 temperature=501.757 | | Etotal =-14170.621 grad(E)=34.811 E(BOND)=3108.433 E(ANGL)=2194.206 | | E(DIHE)=665.898 E(IMPR)=121.172 E(VDW )=1670.517 E(ELEC)=-23798.537 | | E(HARM)=1767.373 E(CDIH)=17.650 E(NCS )=0.000 E(NOE )=82.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.667 E(kin)=82.660 temperature=4.890 | | Etotal =106.195 grad(E)=0.607 E(BOND)=125.235 E(ANGL)=63.813 | | E(DIHE)=2.603 E(IMPR)=3.197 E(VDW )=10.915 E(ELEC)=95.168 | | E(HARM)=43.798 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5959.785 E(kin)=8302.902 temperature=491.179 | | Etotal =-14262.688 grad(E)=34.530 E(BOND)=3075.171 E(ANGL)=2164.199 | | E(DIHE)=671.129 E(IMPR)=122.512 E(VDW )=1657.536 E(ELEC)=-23794.768 | | E(HARM)=1740.027 E(CDIH)=17.009 E(NCS )=0.000 E(NOE )=84.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=998.239 E(kin)=354.756 temperature=20.986 | | Etotal =770.173 grad(E)=1.249 E(BOND)=170.760 E(ANGL)=128.567 | | E(DIHE)=6.828 E(IMPR)=7.915 E(VDW )=86.237 E(ELEC)=281.938 | | E(HARM)=357.060 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=6.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.02303 0.01480 0.02413 ang. mom. [amu A/ps] : 27140.96062-171589.05826-163974.25698 kin. ener. [Kcal/mol] : 0.45133 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: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 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= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.07365 0.05641 0.02903 ang. mom. [amu A/ps] : 67080.77759-147178.89879 -61765.73719 kin. ener. [Kcal/mol] : 3.20157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 781535 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)=-6106.074 E(kin)=8650.890 temperature=511.765 | | Etotal =-14756.964 grad(E)=33.447 E(BOND)=2991.345 E(ANGL)=2136.247 | | E(DIHE)=2021.107 E(IMPR)=123.915 E(VDW )=1683.103 E(ELEC)=-23806.201 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=79.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5042.951 E(kin)=8269.977 temperature=489.231 | | Etotal =-13312.929 grad(E)=35.406 E(BOND)=3151.710 E(ANGL)=2434.882 | | E(DIHE)=1836.329 E(IMPR)=139.277 E(VDW )=1237.139 E(ELEC)=-22212.682 | | E(HARM)=0.000 E(CDIH)=19.675 E(NCS )=0.000 E(NOE )=80.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5653.583 E(kin)=8313.639 temperature=491.814 | | Etotal =-13967.222 grad(E)=34.349 E(BOND)=3078.989 E(ANGL)=2289.671 | | E(DIHE)=1897.836 E(IMPR)=139.437 E(VDW )=1673.758 E(ELEC)=-23150.326 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=84.392 | | 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)=377.376 E(kin)=113.336 temperature=6.705 | | Etotal =413.867 grad(E)=0.583 E(BOND)=89.044 E(ANGL)=101.505 | | E(DIHE)=40.659 E(IMPR)=9.144 E(VDW )=238.444 E(ELEC)=533.464 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4432.358 E(kin)=8356.875 temperature=494.371 | | Etotal =-12789.233 grad(E)=36.024 E(BOND)=3135.115 E(ANGL)=2526.645 | | E(DIHE)=1858.954 E(IMPR)=183.347 E(VDW )=580.180 E(ELEC)=-21193.285 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=106.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4731.166 E(kin)=8382.774 temperature=495.904 | | Etotal =-13113.940 grad(E)=35.176 E(BOND)=3139.898 E(ANGL)=2440.121 | | E(DIHE)=1847.222 E(IMPR)=161.710 E(VDW )=827.625 E(ELEC)=-21643.542 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=95.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.924 E(kin)=84.451 temperature=4.996 | | Etotal =207.222 grad(E)=0.548 E(BOND)=101.121 E(ANGL)=71.661 | | E(DIHE)=16.571 E(IMPR)=12.755 E(VDW )=211.413 E(ELEC)=326.825 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=14.515 | | 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)=-5192.375 E(kin)=8348.207 temperature=493.859 | | Etotal =-13540.581 grad(E)=34.762 E(BOND)=3109.444 E(ANGL)=2364.896 | | E(DIHE)=1872.529 E(IMPR)=150.573 E(VDW )=1250.692 E(ELEC)=-22396.934 | | E(HARM)=0.000 E(CDIH)=18.461 E(NCS )=0.000 E(NOE )=89.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=548.990 E(kin)=105.752 temperature=6.256 | | Etotal =537.714 grad(E)=0.701 E(BOND)=100.023 E(ANGL)=115.664 | | E(DIHE)=40.054 E(IMPR)=15.722 E(VDW )=479.334 E(ELEC)=873.670 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=12.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3943.456 E(kin)=8478.612 temperature=501.573 | | Etotal =-12422.068 grad(E)=36.104 E(BOND)=3193.783 E(ANGL)=2534.137 | | E(DIHE)=1885.410 E(IMPR)=172.874 E(VDW )=469.097 E(ELEC)=-20802.285 | | E(HARM)=0.000 E(CDIH)=21.402 E(NCS )=0.000 E(NOE )=103.514 | | 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)=-4133.247 E(kin)=8395.082 temperature=496.632 | | Etotal =-12528.329 grad(E)=35.712 E(BOND)=3206.049 E(ANGL)=2537.273 | | E(DIHE)=1870.363 E(IMPR)=169.310 E(VDW )=576.531 E(ELEC)=-21000.014 | | E(HARM)=0.000 E(CDIH)=23.268 E(NCS )=0.000 E(NOE )=88.891 | | 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)=136.161 E(kin)=83.628 temperature=4.947 | | Etotal =130.209 grad(E)=0.461 E(BOND)=75.249 E(ANGL)=72.965 | | E(DIHE)=9.821 E(IMPR)=5.848 E(VDW )=57.380 E(ELEC)=131.361 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=9.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4839.332 E(kin)=8363.832 temperature=494.783 | | Etotal =-13203.164 grad(E)=35.079 E(BOND)=3141.645 E(ANGL)=2422.355 | | E(DIHE)=1871.807 E(IMPR)=156.819 E(VDW )=1025.972 E(ELEC)=-21931.294 | | E(HARM)=0.000 E(CDIH)=20.063 E(NCS )=0.000 E(NOE )=89.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=675.562 E(kin)=101.366 temperature=5.997 | | Etotal =652.771 grad(E)=0.774 E(BOND)=103.107 E(ANGL)=131.516 | | E(DIHE)=33.207 E(IMPR)=15.943 E(VDW )=505.242 E(ELEC)=973.786 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3837.489 E(kin)=8416.984 temperature=497.927 | | Etotal =-12254.473 grad(E)=35.806 E(BOND)=3242.709 E(ANGL)=2570.502 | | E(DIHE)=1862.800 E(IMPR)=174.678 E(VDW )=455.050 E(ELEC)=-20658.515 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=79.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3851.299 E(kin)=8437.670 temperature=499.151 | | Etotal =-12288.969 grad(E)=35.923 E(BOND)=3225.852 E(ANGL)=2582.079 | | E(DIHE)=1868.875 E(IMPR)=178.000 E(VDW )=439.655 E(ELEC)=-20691.764 | | E(HARM)=0.000 E(CDIH)=19.225 E(NCS )=0.000 E(NOE )=89.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.479 E(kin)=75.224 temperature=4.450 | | Etotal =77.325 grad(E)=0.483 E(BOND)=83.028 E(ANGL)=67.784 | | E(DIHE)=10.418 E(IMPR)=4.744 E(VDW )=39.153 E(ELEC)=85.664 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=11.033 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4592.324 E(kin)=8382.291 temperature=495.875 | | Etotal =-12974.615 grad(E)=35.290 E(BOND)=3162.697 E(ANGL)=2462.286 | | E(DIHE)=1871.074 E(IMPR)=162.114 E(VDW )=879.392 E(ELEC)=-21621.411 | | E(HARM)=0.000 E(CDIH)=19.854 E(NCS )=0.000 E(NOE )=89.379 | | 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 200 steps ----------------------- | E(kin)+E(total)=725.121 E(kin)=100.714 temperature=5.958 | | Etotal =691.217 grad(E)=0.801 E(BOND)=105.006 E(ANGL)=137.493 | | E(DIHE)=29.254 E(IMPR)=16.745 E(VDW )=506.253 E(ELEC)=1000.555 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=11.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3706.206 E(kin)=8463.856 temperature=500.700 | | Etotal =-12170.062 grad(E)=35.745 E(BOND)=3242.595 E(ANGL)=2589.231 | | E(DIHE)=1848.214 E(IMPR)=169.456 E(VDW )=479.801 E(ELEC)=-20606.871 | | E(HARM)=0.000 E(CDIH)=23.225 E(NCS )=0.000 E(NOE )=84.287 | | 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)=-3752.703 E(kin)=8436.260 temperature=499.068 | | Etotal =-12188.962 grad(E)=35.998 E(BOND)=3248.450 E(ANGL)=2603.428 | | E(DIHE)=1863.628 E(IMPR)=182.701 E(VDW )=419.406 E(ELEC)=-20616.498 | | E(HARM)=0.000 E(CDIH)=22.542 E(NCS )=0.000 E(NOE )=87.381 | | 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)=29.020 E(kin)=70.858 temperature=4.192 | | Etotal =69.499 grad(E)=0.362 E(BOND)=77.016 E(ANGL)=54.134 | | E(DIHE)=9.864 E(IMPR)=6.477 E(VDW )=29.941 E(ELEC)=55.974 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=4.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4424.399 E(kin)=8393.085 temperature=496.514 | | Etotal =-12817.485 grad(E)=35.431 E(BOND)=3179.848 E(ANGL)=2490.514 | | E(DIHE)=1869.585 E(IMPR)=166.232 E(VDW )=787.395 E(ELEC)=-21420.429 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=88.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=730.481 E(kin)=97.902 temperature=5.792 | | Etotal =694.227 grad(E)=0.787 E(BOND)=105.754 E(ANGL)=137.466 | | E(DIHE)=26.701 E(IMPR)=17.336 E(VDW )=488.945 E(ELEC)=981.372 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=10.243 | | 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 743290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3826.022 E(kin)=8395.845 temperature=496.677 | | Etotal =-12221.867 grad(E)=35.837 E(BOND)=3284.546 E(ANGL)=2589.563 | | E(DIHE)=1863.651 E(IMPR)=194.063 E(VDW )=471.672 E(ELEC)=-20731.650 | | E(HARM)=0.000 E(CDIH)=19.374 E(NCS )=0.000 E(NOE )=86.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.356 E(kin)=8465.791 temperature=500.815 | | Etotal =-12224.147 grad(E)=35.927 E(BOND)=3234.962 E(ANGL)=2591.994 | | E(DIHE)=1853.869 E(IMPR)=185.113 E(VDW )=439.735 E(ELEC)=-20642.929 | | E(HARM)=0.000 E(CDIH)=23.880 E(NCS )=0.000 E(NOE )=89.229 | | 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)=49.469 E(kin)=56.026 temperature=3.314 | | Etotal =73.961 grad(E)=0.351 E(BOND)=76.502 E(ANGL)=53.358 | | E(DIHE)=5.266 E(IMPR)=6.199 E(VDW )=26.029 E(ELEC)=66.275 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=7.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4313.392 E(kin)=8405.203 temperature=497.230 | | Etotal =-12718.595 grad(E)=35.514 E(BOND)=3189.033 E(ANGL)=2507.428 | | E(DIHE)=1866.966 E(IMPR)=169.379 E(VDW )=729.452 E(ELEC)=-21290.845 | | E(HARM)=0.000 E(CDIH)=20.973 E(NCS )=0.000 E(NOE )=89.021 | | 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 300 steps ----------------------- | E(kin)+E(total)=711.822 E(kin)=96.149 temperature=5.688 | | Etotal =671.888 grad(E)=0.755 E(BOND)=103.524 E(ANGL)=132.862 | | E(DIHE)=25.161 E(IMPR)=17.503 E(VDW )=464.890 E(ELEC)=941.949 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=9.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3584.733 E(kin)=8537.547 temperature=505.060 | | Etotal =-12122.279 grad(E)=35.568 E(BOND)=3278.041 E(ANGL)=2601.411 | | E(DIHE)=1849.553 E(IMPR)=180.618 E(VDW )=435.122 E(ELEC)=-20581.613 | | E(HARM)=0.000 E(CDIH)=29.596 E(NCS )=0.000 E(NOE )=84.992 | | 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)=-3691.939 E(kin)=8424.071 temperature=498.347 | | Etotal =-12116.010 grad(E)=36.047 E(BOND)=3247.221 E(ANGL)=2610.042 | | E(DIHE)=1863.379 E(IMPR)=177.768 E(VDW )=501.874 E(ELEC)=-20633.114 | | E(HARM)=0.000 E(CDIH)=22.827 E(NCS )=0.000 E(NOE )=93.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.453 E(kin)=72.608 temperature=4.295 | | Etotal =98.502 grad(E)=0.301 E(BOND)=76.827 E(ANGL)=40.263 | | E(DIHE)=5.734 E(IMPR)=5.294 E(VDW )=28.292 E(ELEC)=95.787 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4224.613 E(kin)=8407.898 temperature=497.390 | | Etotal =-12632.511 grad(E)=35.590 E(BOND)=3197.346 E(ANGL)=2522.087 | | E(DIHE)=1866.453 E(IMPR)=170.577 E(VDW )=696.940 E(ELEC)=-21196.884 | | E(HARM)=0.000 E(CDIH)=21.238 E(NCS )=0.000 E(NOE )=89.731 | | 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 350 steps ----------------------- | E(kin)+E(total)=694.573 E(kin)=93.385 temperature=5.524 | | Etotal =657.868 grad(E)=0.733 E(BOND)=102.196 E(ANGL)=129.041 | | E(DIHE)=23.429 E(IMPR)=16.589 E(VDW )=437.840 E(ELEC)=902.662 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=9.567 | | 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 735488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3653.998 E(kin)=8392.893 temperature=496.502 | | Etotal =-12046.891 grad(E)=36.384 E(BOND)=3339.245 E(ANGL)=2593.692 | | E(DIHE)=1842.087 E(IMPR)=165.102 E(VDW )=541.247 E(ELEC)=-20639.350 | | E(HARM)=0.000 E(CDIH)=19.561 E(NCS )=0.000 E(NOE )=91.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.777 E(kin)=8459.814 temperature=500.461 | | Etotal =-12078.591 grad(E)=36.147 E(BOND)=3267.444 E(ANGL)=2615.574 | | E(DIHE)=1835.702 E(IMPR)=178.043 E(VDW )=517.625 E(ELEC)=-20608.657 | | E(HARM)=0.000 E(CDIH)=24.041 E(NCS )=0.000 E(NOE )=91.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.018 E(kin)=73.988 temperature=4.377 | | Etotal =77.786 grad(E)=0.487 E(BOND)=77.278 E(ANGL)=55.075 | | E(DIHE)=6.024 E(IMPR)=5.727 E(VDW )=36.303 E(ELEC)=58.246 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=4.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4148.884 E(kin)=8414.388 temperature=497.774 | | Etotal =-12563.271 grad(E)=35.660 E(BOND)=3206.108 E(ANGL)=2533.773 | | E(DIHE)=1862.609 E(IMPR)=171.510 E(VDW )=674.526 E(ELEC)=-21123.355 | | E(HARM)=0.000 E(CDIH)=21.588 E(NCS )=0.000 E(NOE )=89.969 | | 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 400 steps ----------------------- | E(kin)+E(total)=679.963 E(kin)=92.789 temperature=5.489 | | Etotal =642.657 grad(E)=0.730 E(BOND)=102.090 E(ANGL)=126.116 | | E(DIHE)=24.254 E(IMPR)=15.843 E(VDW )=414.032 E(ELEC)=866.728 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=9.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3547.386 E(kin)=8462.880 temperature=500.642 | | Etotal =-12010.266 grad(E)=36.257 E(BOND)=3316.640 E(ANGL)=2591.590 | | E(DIHE)=1865.439 E(IMPR)=183.801 E(VDW )=493.767 E(ELEC)=-20544.624 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=66.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3602.133 E(kin)=8441.545 temperature=499.380 | | Etotal =-12043.678 grad(E)=36.134 E(BOND)=3248.961 E(ANGL)=2601.410 | | E(DIHE)=1852.855 E(IMPR)=186.575 E(VDW )=487.420 E(ELEC)=-20531.178 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=90.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.344 E(kin)=56.365 temperature=3.334 | | Etotal =70.334 grad(E)=0.298 E(BOND)=61.903 E(ANGL)=52.348 | | E(DIHE)=11.826 E(IMPR)=14.234 E(VDW )=31.962 E(ELEC)=69.225 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4088.134 E(kin)=8417.405 temperature=497.952 | | Etotal =-12505.539 grad(E)=35.713 E(BOND)=3210.870 E(ANGL)=2541.288 | | E(DIHE)=1861.525 E(IMPR)=173.184 E(VDW )=653.736 E(ELEC)=-21057.558 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=89.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=663.876 E(kin)=89.883 temperature=5.317 | | Etotal =627.959 grad(E)=0.711 E(BOND)=99.355 E(ANGL)=122.042 | | E(DIHE)=23.406 E(IMPR)=16.372 E(VDW )=394.901 E(ELEC)=838.401 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3586.156 E(kin)=8509.995 temperature=503.430 | | Etotal =-12096.151 grad(E)=36.058 E(BOND)=3308.999 E(ANGL)=2540.396 | | E(DIHE)=1867.227 E(IMPR)=175.496 E(VDW )=553.330 E(ELEC)=-20630.736 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=67.329 | | 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)=-3591.898 E(kin)=8457.237 temperature=500.309 | | Etotal =-12049.135 grad(E)=36.189 E(BOND)=3255.308 E(ANGL)=2598.587 | | E(DIHE)=1880.757 E(IMPR)=179.194 E(VDW )=464.441 E(ELEC)=-20532.334 | | E(HARM)=0.000 E(CDIH)=22.988 E(NCS )=0.000 E(NOE )=81.925 | | 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)=26.759 E(kin)=65.283 temperature=3.862 | | Etotal =69.640 grad(E)=0.423 E(BOND)=63.867 E(ANGL)=44.572 | | E(DIHE)=10.921 E(IMPR)=5.624 E(VDW )=47.478 E(ELEC)=50.922 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=11.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4038.510 E(kin)=8421.388 temperature=498.188 | | Etotal =-12459.898 grad(E)=35.760 E(BOND)=3215.313 E(ANGL)=2547.018 | | E(DIHE)=1863.449 E(IMPR)=173.785 E(VDW )=634.807 E(ELEC)=-21005.036 | | E(HARM)=0.000 E(CDIH)=21.593 E(NCS )=0.000 E(NOE )=89.172 | | 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 500 steps ----------------------- | E(kin)+E(total)=647.219 E(kin)=88.544 temperature=5.238 | | Etotal =611.663 grad(E)=0.703 E(BOND)=97.314 E(ANGL)=117.894 | | E(DIHE)=23.200 E(IMPR)=15.737 E(VDW )=379.213 E(ELEC)=810.994 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3597.546 E(kin)=8422.139 temperature=498.232 | | Etotal =-12019.685 grad(E)=36.285 E(BOND)=3295.645 E(ANGL)=2594.180 | | E(DIHE)=1828.489 E(IMPR)=189.377 E(VDW )=578.024 E(ELEC)=-20647.951 | | E(HARM)=0.000 E(CDIH)=25.284 E(NCS )=0.000 E(NOE )=117.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3615.086 E(kin)=8452.248 temperature=500.014 | | Etotal =-12067.334 grad(E)=36.152 E(BOND)=3253.789 E(ANGL)=2552.328 | | E(DIHE)=1854.676 E(IMPR)=169.592 E(VDW )=512.482 E(ELEC)=-20520.390 | | E(HARM)=0.000 E(CDIH)=19.718 E(NCS )=0.000 E(NOE )=90.472 | | 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)=13.326 E(kin)=38.080 temperature=2.253 | | Etotal =36.913 grad(E)=0.133 E(BOND)=52.056 E(ANGL)=51.294 | | E(DIHE)=14.168 E(IMPR)=9.328 E(VDW )=47.251 E(ELEC)=63.393 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=10.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4000.017 E(kin)=8424.194 temperature=498.354 | | Etotal =-12424.211 grad(E)=35.796 E(BOND)=3218.811 E(ANGL)=2547.501 | | E(DIHE)=1862.651 E(IMPR)=173.404 E(VDW )=623.686 E(ELEC)=-20960.977 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=89.290 | | 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 550 steps ----------------------- | E(kin)+E(total)=629.003 E(kin)=85.661 temperature=5.067 | | Etotal =594.120 grad(E)=0.681 E(BOND)=94.751 E(ANGL)=113.477 | | E(DIHE)=22.670 E(IMPR)=15.313 E(VDW )=363.551 E(ELEC)=785.936 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=9.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3640.911 E(kin)=8537.710 temperature=505.069 | | Etotal =-12178.622 grad(E)=35.862 E(BOND)=3228.857 E(ANGL)=2559.132 | | E(DIHE)=1834.366 E(IMPR)=181.234 E(VDW )=566.931 E(ELEC)=-20654.207 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=89.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3602.712 E(kin)=8460.508 temperature=500.502 | | Etotal =-12063.220 grad(E)=36.022 E(BOND)=3236.682 E(ANGL)=2592.511 | | E(DIHE)=1834.135 E(IMPR)=182.992 E(VDW )=581.823 E(ELEC)=-20603.298 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=90.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.955 E(kin)=54.387 temperature=3.217 | | Etotal =62.039 grad(E)=0.182 E(BOND)=50.798 E(ANGL)=38.021 | | E(DIHE)=9.367 E(IMPR)=3.734 E(VDW )=15.307 E(ELEC)=49.764 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=12.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3966.908 E(kin)=8427.220 temperature=498.533 | | Etotal =-12394.128 grad(E)=35.815 E(BOND)=3220.300 E(ANGL)=2551.252 | | E(DIHE)=1860.275 E(IMPR)=174.203 E(VDW )=620.198 E(ELEC)=-20931.170 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=89.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=612.232 E(kin)=84.105 temperature=4.975 | | Etotal =577.788 grad(E)=0.657 E(BOND)=92.027 E(ANGL)=109.905 | | E(DIHE)=23.249 E(IMPR)=14.938 E(VDW )=348.294 E(ELEC)=759.079 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=9.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3612.857 E(kin)=8434.836 temperature=498.983 | | Etotal =-12047.693 grad(E)=35.808 E(BOND)=3253.041 E(ANGL)=2555.585 | | E(DIHE)=1836.701 E(IMPR)=168.637 E(VDW )=556.934 E(ELEC)=-20521.161 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=92.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3602.639 E(kin)=8445.249 temperature=499.599 | | Etotal =-12047.888 grad(E)=35.974 E(BOND)=3229.568 E(ANGL)=2553.632 | | E(DIHE)=1842.726 E(IMPR)=175.329 E(VDW )=590.139 E(ELEC)=-20551.301 | | E(HARM)=0.000 E(CDIH)=19.631 E(NCS )=0.000 E(NOE )=92.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.020 E(kin)=46.207 temperature=2.734 | | Etotal =58.381 grad(E)=0.189 E(BOND)=58.473 E(ANGL)=41.852 | | E(DIHE)=4.042 E(IMPR)=5.280 E(VDW )=25.651 E(ELEC)=56.649 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3938.887 E(kin)=8428.607 temperature=498.615 | | Etotal =-12367.494 grad(E)=35.827 E(BOND)=3221.013 E(ANGL)=2551.435 | | E(DIHE)=1858.925 E(IMPR)=174.289 E(VDW )=617.886 E(ELEC)=-20901.950 | | E(HARM)=0.000 E(CDIH)=21.308 E(NCS )=0.000 E(NOE )=89.599 | | 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 650 steps ----------------------- | E(kin)+E(total)=596.305 E(kin)=81.956 temperature=4.848 | | Etotal =562.969 grad(E)=0.635 E(BOND)=89.926 E(ANGL)=106.231 | | E(DIHE)=22.849 E(IMPR)=14.430 E(VDW )=334.801 E(ELEC)=736.458 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3549.640 E(kin)=8371.498 temperature=495.236 | | Etotal =-11921.138 grad(E)=36.339 E(BOND)=3336.662 E(ANGL)=2607.686 | | E(DIHE)=1842.524 E(IMPR)=182.296 E(VDW )=552.016 E(ELEC)=-20558.441 | | E(HARM)=0.000 E(CDIH)=25.151 E(NCS )=0.000 E(NOE )=90.967 | | 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)=-3585.978 E(kin)=8444.019 temperature=499.527 | | Etotal =-12029.997 grad(E)=36.011 E(BOND)=3233.333 E(ANGL)=2584.549 | | E(DIHE)=1842.603 E(IMPR)=180.564 E(VDW )=553.818 E(ELEC)=-20538.207 | | E(HARM)=0.000 E(CDIH)=19.594 E(NCS )=0.000 E(NOE )=93.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.838 E(kin)=47.378 temperature=2.803 | | Etotal =51.214 grad(E)=0.185 E(BOND)=59.501 E(ANGL)=42.165 | | E(DIHE)=7.218 E(IMPR)=8.465 E(VDW )=23.552 E(ELEC)=48.349 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=7.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3913.680 E(kin)=8429.708 temperature=498.680 | | Etotal =-12343.387 grad(E)=35.840 E(BOND)=3221.893 E(ANGL)=2553.800 | | E(DIHE)=1857.759 E(IMPR)=174.738 E(VDW )=613.309 E(ELEC)=-20875.968 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=89.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=581.790 E(kin)=80.082 temperature=4.737 | | Etotal =549.580 grad(E)=0.615 E(BOND)=88.159 E(ANGL)=103.338 | | E(DIHE)=22.498 E(IMPR)=14.180 E(VDW )=323.105 E(ELEC)=715.941 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=9.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3516.923 E(kin)=8435.312 temperature=499.012 | | Etotal =-11952.235 grad(E)=36.123 E(BOND)=3264.833 E(ANGL)=2548.831 | | E(DIHE)=1849.019 E(IMPR)=176.355 E(VDW )=419.144 E(ELEC)=-20336.349 | | E(HARM)=0.000 E(CDIH)=18.318 E(NCS )=0.000 E(NOE )=107.614 | | 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)=-3539.485 E(kin)=8448.845 temperature=499.812 | | Etotal =-11988.329 grad(E)=36.056 E(BOND)=3238.691 E(ANGL)=2595.145 | | E(DIHE)=1834.853 E(IMPR)=176.316 E(VDW )=526.734 E(ELEC)=-20486.029 | | E(HARM)=0.000 E(CDIH)=21.764 E(NCS )=0.000 E(NOE )=104.197 | | 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)=30.037 E(kin)=45.864 temperature=2.713 | | Etotal =51.988 grad(E)=0.189 E(BOND)=51.524 E(ANGL)=46.532 | | E(DIHE)=9.651 E(IMPR)=3.873 E(VDW )=56.557 E(ELEC)=89.551 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=11.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3888.733 E(kin)=8430.984 temperature=498.756 | | Etotal =-12319.717 grad(E)=35.854 E(BOND)=3223.013 E(ANGL)=2556.556 | | E(DIHE)=1856.232 E(IMPR)=174.843 E(VDW )=607.538 E(ELEC)=-20849.972 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=90.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=569.813 E(kin)=78.413 temperature=4.639 | | Etotal =538.448 grad(E)=0.599 E(BOND)=86.304 E(ANGL)=101.082 | | E(DIHE)=22.612 E(IMPR)=13.741 E(VDW )=313.236 E(ELEC)=698.854 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=10.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3429.241 E(kin)=8409.690 temperature=497.496 | | Etotal =-11838.931 grad(E)=36.463 E(BOND)=3227.688 E(ANGL)=2647.381 | | E(DIHE)=1844.914 E(IMPR)=186.392 E(VDW )=541.913 E(ELEC)=-20409.422 | | E(HARM)=0.000 E(CDIH)=28.313 E(NCS )=0.000 E(NOE )=93.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3496.152 E(kin)=8441.517 temperature=499.379 | | Etotal =-11937.669 grad(E)=36.130 E(BOND)=3239.905 E(ANGL)=2573.288 | | E(DIHE)=1843.491 E(IMPR)=187.709 E(VDW )=459.038 E(ELEC)=-20355.185 | | E(HARM)=0.000 E(CDIH)=21.668 E(NCS )=0.000 E(NOE )=92.416 | | 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)=40.810 E(kin)=47.248 temperature=2.795 | | Etotal =64.195 grad(E)=0.241 E(BOND)=61.909 E(ANGL)=41.438 | | E(DIHE)=4.985 E(IMPR)=6.952 E(VDW )=30.617 E(ELEC)=68.263 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=8.130 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3864.197 E(kin)=8431.642 temperature=498.794 | | Etotal =-12295.839 grad(E)=35.872 E(BOND)=3224.069 E(ANGL)=2557.602 | | E(DIHE)=1855.436 E(IMPR)=175.647 E(VDW )=598.257 E(ELEC)=-20819.048 | | E(HARM)=0.000 E(CDIH)=21.252 E(NCS )=0.000 E(NOE )=90.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=559.936 E(kin)=76.879 temperature=4.548 | | Etotal =529.732 grad(E)=0.587 E(BOND)=85.083 E(ANGL)=98.502 | | E(DIHE)=22.145 E(IMPR)=13.775 E(VDW )=305.508 E(ELEC)=687.392 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3421.849 E(kin)=8365.480 temperature=494.880 | | Etotal =-11787.329 grad(E)=36.350 E(BOND)=3285.836 E(ANGL)=2571.913 | | E(DIHE)=1866.589 E(IMPR)=199.602 E(VDW )=563.146 E(ELEC)=-20382.585 | | E(HARM)=0.000 E(CDIH)=19.871 E(NCS )=0.000 E(NOE )=88.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3453.517 E(kin)=8450.121 temperature=499.888 | | Etotal =-11903.638 grad(E)=36.153 E(BOND)=3260.595 E(ANGL)=2570.812 | | E(DIHE)=1849.236 E(IMPR)=185.431 E(VDW )=554.487 E(ELEC)=-20434.571 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=92.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.632 E(kin)=40.890 temperature=2.419 | | Etotal =44.571 grad(E)=0.179 E(BOND)=60.710 E(ANGL)=48.516 | | E(DIHE)=7.846 E(IMPR)=3.976 E(VDW )=23.305 E(ELEC)=37.551 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3840.039 E(kin)=8432.729 temperature=498.859 | | Etotal =-12272.768 grad(E)=35.888 E(BOND)=3226.217 E(ANGL)=2558.379 | | E(DIHE)=1855.071 E(IMPR)=176.223 E(VDW )=595.682 E(ELEC)=-20796.431 | | E(HARM)=0.000 E(CDIH)=21.076 E(NCS )=0.000 E(NOE )=91.015 | | 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 850 steps ----------------------- | E(kin)+E(total)=551.768 E(kin)=75.365 temperature=4.458 | | Etotal =522.247 grad(E)=0.575 E(BOND)=84.285 E(ANGL)=96.333 | | E(DIHE)=21.617 E(IMPR)=13.594 E(VDW )=296.619 E(ELEC)=673.038 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=9.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3528.397 E(kin)=8513.517 temperature=503.638 | | Etotal =-12041.914 grad(E)=36.034 E(BOND)=3214.541 E(ANGL)=2558.556 | | E(DIHE)=1814.104 E(IMPR)=186.879 E(VDW )=613.412 E(ELEC)=-20531.476 | | E(HARM)=0.000 E(CDIH)=18.401 E(NCS )=0.000 E(NOE )=83.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.138 E(kin)=8469.066 temperature=501.008 | | Etotal =-11948.205 grad(E)=36.028 E(BOND)=3252.538 E(ANGL)=2566.265 | | E(DIHE)=1861.731 E(IMPR)=197.777 E(VDW )=595.472 E(ELEC)=-20535.382 | | E(HARM)=0.000 E(CDIH)=23.334 E(NCS )=0.000 E(NOE )=90.060 | | 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)=41.527 E(kin)=42.989 temperature=2.543 | | Etotal =55.560 grad(E)=0.206 E(BOND)=51.263 E(ANGL)=43.732 | | E(DIHE)=16.055 E(IMPR)=7.001 E(VDW )=16.472 E(ELEC)=59.796 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=4.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3819.989 E(kin)=8434.748 temperature=498.978 | | Etotal =-12254.737 grad(E)=35.896 E(BOND)=3227.680 E(ANGL)=2558.817 | | E(DIHE)=1855.441 E(IMPR)=177.420 E(VDW )=595.670 E(ELEC)=-20781.929 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=90.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=542.645 E(kin)=74.406 temperature=4.402 | | Etotal =513.117 grad(E)=0.562 E(BOND)=83.016 E(ANGL)=94.202 | | E(DIHE)=21.401 E(IMPR)=14.200 E(VDW )=288.288 E(ELEC)=656.954 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3526.389 E(kin)=8425.999 temperature=498.461 | | Etotal =-11952.388 grad(E)=36.187 E(BOND)=3228.158 E(ANGL)=2595.765 | | E(DIHE)=1863.576 E(IMPR)=183.555 E(VDW )=487.681 E(ELEC)=-20417.043 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=87.145 | | 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)=-3519.111 E(kin)=8450.893 temperature=499.933 | | Etotal =-11970.004 grad(E)=35.979 E(BOND)=3232.159 E(ANGL)=2564.149 | | E(DIHE)=1851.826 E(IMPR)=183.662 E(VDW )=559.623 E(ELEC)=-20471.710 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=89.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.341 E(kin)=55.074 temperature=3.258 | | Etotal =64.293 grad(E)=0.271 E(BOND)=50.162 E(ANGL)=35.592 | | E(DIHE)=9.329 E(IMPR)=6.302 E(VDW )=25.781 E(ELEC)=55.554 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=3.791 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3804.154 E(kin)=8435.597 temperature=499.028 | | Etotal =-12239.751 grad(E)=35.900 E(BOND)=3227.915 E(ANGL)=2559.098 | | E(DIHE)=1855.251 E(IMPR)=177.749 E(VDW )=593.773 E(ELEC)=-20765.601 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=90.911 | | 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 950 steps ----------------------- | E(kin)+E(total)=532.505 E(kin)=73.604 temperature=4.354 | | Etotal =503.678 grad(E)=0.550 E(BOND)=81.624 E(ANGL)=92.060 | | E(DIHE)=20.955 E(IMPR)=13.966 E(VDW )=280.777 E(ELEC)=643.299 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=9.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3386.219 E(kin)=8568.684 temperature=506.902 | | Etotal =-11954.903 grad(E)=35.504 E(BOND)=3152.663 E(ANGL)=2510.492 | | E(DIHE)=1860.246 E(IMPR)=189.378 E(VDW )=638.105 E(ELEC)=-20428.840 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=107.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3483.156 E(kin)=8436.966 temperature=499.109 | | Etotal =-11920.122 grad(E)=35.947 E(BOND)=3231.808 E(ANGL)=2588.837 | | E(DIHE)=1854.925 E(IMPR)=181.838 E(VDW )=527.600 E(ELEC)=-20418.924 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=94.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.625 E(kin)=65.978 temperature=3.903 | | Etotal =93.965 grad(E)=0.411 E(BOND)=69.831 E(ANGL)=58.856 | | E(DIHE)=12.540 E(IMPR)=4.935 E(VDW )=58.022 E(ELEC)=59.431 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=10.842 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3788.104 E(kin)=8435.666 temperature=499.033 | | Etotal =-12223.770 grad(E)=35.903 E(BOND)=3228.110 E(ANGL)=2560.585 | | E(DIHE)=1855.234 E(IMPR)=177.953 E(VDW )=590.464 E(ELEC)=-20748.268 | | E(HARM)=0.000 E(CDIH)=21.083 E(NCS )=0.000 E(NOE )=91.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=523.921 E(kin)=73.242 temperature=4.333 | | Etotal =496.287 grad(E)=0.544 E(BOND)=81.079 E(ANGL)=90.920 | | E(DIHE)=20.616 E(IMPR)=13.687 E(VDW )=274.354 E(ELEC)=631.687 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3514.934 E(kin)=8378.188 temperature=495.632 | | Etotal =-11893.122 grad(E)=35.825 E(BOND)=3298.682 E(ANGL)=2511.545 | | E(DIHE)=1854.286 E(IMPR)=173.888 E(VDW )=612.096 E(ELEC)=-20467.102 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=113.142 | | 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)=-3456.695 E(kin)=8463.379 temperature=500.672 | | Etotal =-11920.074 grad(E)=35.901 E(BOND)=3224.801 E(ANGL)=2552.948 | | E(DIHE)=1839.212 E(IMPR)=179.996 E(VDW )=665.602 E(ELEC)=-20499.241 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=95.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.206 E(kin)=72.895 temperature=4.312 | | Etotal =82.650 grad(E)=0.490 E(BOND)=72.617 E(ANGL)=50.016 | | E(DIHE)=11.246 E(IMPR)=5.269 E(VDW )=25.172 E(ELEC)=41.482 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=8.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3772.322 E(kin)=8436.986 temperature=499.111 | | Etotal =-12209.308 grad(E)=35.903 E(BOND)=3227.952 E(ANGL)=2560.221 | | E(DIHE)=1854.471 E(IMPR)=178.050 E(VDW )=594.042 E(ELEC)=-20736.409 | | E(HARM)=0.000 E(CDIH)=21.095 E(NCS )=0.000 E(NOE )=91.269 | | 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 1050 steps ----------------------- | E(kin)+E(total)=516.221 E(kin)=73.463 temperature=4.346 | | Etotal =488.958 grad(E)=0.542 E(BOND)=80.699 E(ANGL)=89.412 | | E(DIHE)=20.554 E(IMPR)=13.413 E(VDW )=268.276 E(ELEC)=618.806 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=9.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3549.863 E(kin)=8499.409 temperature=502.803 | | Etotal =-12049.272 grad(E)=35.810 E(BOND)=3158.283 E(ANGL)=2533.621 | | E(DIHE)=1856.089 E(IMPR)=187.847 E(VDW )=604.835 E(ELEC)=-20484.088 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=79.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.303 E(kin)=8460.897 temperature=500.525 | | Etotal =-11927.199 grad(E)=35.840 E(BOND)=3208.373 E(ANGL)=2545.517 | | E(DIHE)=1864.142 E(IMPR)=173.460 E(VDW )=561.568 E(ELEC)=-20395.576 | | E(HARM)=0.000 E(CDIH)=22.198 E(NCS )=0.000 E(NOE )=93.119 | | 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)=31.912 E(kin)=53.980 temperature=3.193 | | Etotal =67.033 grad(E)=0.227 E(BOND)=69.822 E(ANGL)=41.938 | | E(DIHE)=9.190 E(IMPR)=7.758 E(VDW )=23.386 E(ELEC)=65.907 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3758.412 E(kin)=8438.072 temperature=499.175 | | Etotal =-12196.485 grad(E)=35.900 E(BOND)=3227.063 E(ANGL)=2559.553 | | E(DIHE)=1854.911 E(IMPR)=177.842 E(VDW )=592.566 E(ELEC)=-20720.917 | | E(HARM)=0.000 E(CDIH)=21.145 E(NCS )=0.000 E(NOE )=91.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=508.410 E(kin)=72.861 temperature=4.310 | | Etotal =481.529 grad(E)=0.532 E(BOND)=80.340 E(ANGL)=87.866 | | E(DIHE)=20.277 E(IMPR)=13.243 E(VDW )=262.243 E(ELEC)=608.895 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=9.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3596.336 E(kin)=8370.646 temperature=495.186 | | Etotal =-11966.982 grad(E)=36.275 E(BOND)=3155.033 E(ANGL)=2584.193 | | E(DIHE)=1813.521 E(IMPR)=192.984 E(VDW )=549.898 E(ELEC)=-20360.893 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=82.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3581.638 E(kin)=8456.254 temperature=500.250 | | Etotal =-12037.892 grad(E)=35.691 E(BOND)=3195.443 E(ANGL)=2530.888 | | E(DIHE)=1832.788 E(IMPR)=185.055 E(VDW )=627.373 E(ELEC)=-20518.009 | | E(HARM)=0.000 E(CDIH)=21.677 E(NCS )=0.000 E(NOE )=86.893 | | 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)=22.812 E(kin)=60.851 temperature=3.600 | | Etotal =64.657 grad(E)=0.397 E(BOND)=56.261 E(ANGL)=52.661 | | E(DIHE)=14.295 E(IMPR)=5.763 E(VDW )=32.786 E(ELEC)=55.826 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=8.070 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3750.726 E(kin)=8438.863 temperature=499.222 | | Etotal =-12189.589 grad(E)=35.891 E(BOND)=3225.688 E(ANGL)=2558.306 | | E(DIHE)=1853.949 E(IMPR)=178.155 E(VDW )=594.080 E(ELEC)=-20712.095 | | E(HARM)=0.000 E(CDIH)=21.168 E(NCS )=0.000 E(NOE )=91.159 | | 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 1150 steps ----------------------- | E(kin)+E(total)=498.562 E(kin)=72.476 temperature=4.287 | | Etotal =472.247 grad(E)=0.528 E(BOND)=79.707 E(ANGL)=86.831 | | E(DIHE)=20.555 E(IMPR)=13.091 E(VDW )=256.668 E(ELEC)=597.060 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3483.932 E(kin)=8449.744 temperature=499.865 | | Etotal =-11933.675 grad(E)=35.943 E(BOND)=3117.695 E(ANGL)=2587.023 | | E(DIHE)=1823.991 E(IMPR)=179.518 E(VDW )=601.806 E(ELEC)=-20374.690 | | E(HARM)=0.000 E(CDIH)=23.567 E(NCS )=0.000 E(NOE )=107.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.793 E(kin)=8439.812 temperature=499.278 | | Etotal =-11958.605 grad(E)=35.746 E(BOND)=3195.791 E(ANGL)=2545.718 | | E(DIHE)=1825.122 E(IMPR)=186.655 E(VDW )=626.967 E(ELEC)=-20447.834 | | E(HARM)=0.000 E(CDIH)=19.086 E(NCS )=0.000 E(NOE )=89.889 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.252 E(kin)=52.259 temperature=3.092 | | Etotal =71.779 grad(E)=0.350 E(BOND)=57.740 E(ANGL)=52.198 | | E(DIHE)=7.472 E(IMPR)=6.076 E(VDW )=61.228 E(ELEC)=61.591 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=6.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3741.063 E(kin)=8438.902 temperature=499.224 | | Etotal =-12179.965 grad(E)=35.885 E(BOND)=3224.442 E(ANGL)=2557.782 | | E(DIHE)=1852.748 E(IMPR)=178.509 E(VDW )=595.450 E(ELEC)=-20701.084 | | E(HARM)=0.000 E(CDIH)=21.081 E(NCS )=0.000 E(NOE )=91.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=490.395 E(kin)=71.747 temperature=4.244 | | Etotal =464.833 grad(E)=0.523 E(BOND)=79.139 E(ANGL)=85.705 | | E(DIHE)=20.986 E(IMPR)=12.987 E(VDW )=251.660 E(ELEC)=587.005 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=9.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3360.477 E(kin)=8612.001 temperature=509.464 | | Etotal =-11972.479 grad(E)=35.077 E(BOND)=3116.177 E(ANGL)=2487.666 | | E(DIHE)=1865.953 E(IMPR)=186.003 E(VDW )=451.985 E(ELEC)=-20196.703 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=102.573 | | 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)=-3373.236 E(kin)=8438.259 temperature=499.186 | | Etotal =-11811.495 grad(E)=35.864 E(BOND)=3202.253 E(ANGL)=2586.261 | | E(DIHE)=1845.371 E(IMPR)=181.535 E(VDW )=509.111 E(ELEC)=-20259.897 | | E(HARM)=0.000 E(CDIH)=23.652 E(NCS )=0.000 E(NOE )=100.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.393 E(kin)=75.366 temperature=4.458 | | Etotal =94.245 grad(E)=0.467 E(BOND)=63.519 E(ANGL)=48.667 | | E(DIHE)=13.445 E(IMPR)=6.280 E(VDW )=49.018 E(ELEC)=109.440 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=14.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3726.350 E(kin)=8438.877 temperature=499.222 | | Etotal =-12165.226 grad(E)=35.884 E(BOND)=3223.555 E(ANGL)=2558.921 | | E(DIHE)=1852.453 E(IMPR)=178.630 E(VDW )=591.996 E(ELEC)=-20683.436 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=91.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=486.085 E(kin)=71.896 temperature=4.253 | | Etotal =461.515 grad(E)=0.521 E(BOND)=78.694 E(ANGL)=84.719 | | E(DIHE)=20.787 E(IMPR)=12.800 E(VDW )=247.350 E(ELEC)=582.018 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=9.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3471.432 E(kin)=8444.487 temperature=499.554 | | Etotal =-11915.918 grad(E)=35.451 E(BOND)=3177.714 E(ANGL)=2552.407 | | E(DIHE)=1838.335 E(IMPR)=181.077 E(VDW )=553.197 E(ELEC)=-20308.526 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=70.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3428.040 E(kin)=8462.957 temperature=500.647 | | Etotal =-11890.997 grad(E)=35.729 E(BOND)=3188.427 E(ANGL)=2544.651 | | E(DIHE)=1855.751 E(IMPR)=180.581 E(VDW )=559.474 E(ELEC)=-20335.770 | | E(HARM)=0.000 E(CDIH)=21.411 E(NCS )=0.000 E(NOE )=94.478 | | 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)=26.855 E(kin)=48.247 temperature=2.854 | | Etotal =52.574 grad(E)=0.317 E(BOND)=57.071 E(ANGL)=49.436 | | E(DIHE)=10.048 E(IMPR)=4.183 E(VDW )=43.988 E(ELEC)=68.312 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=10.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3714.876 E(kin)=8439.803 temperature=499.277 | | Etotal =-12154.679 grad(E)=35.878 E(BOND)=3222.203 E(ANGL)=2558.372 | | E(DIHE)=1852.580 E(IMPR)=178.706 E(VDW )=590.745 E(ELEC)=-20670.065 | | E(HARM)=0.000 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=91.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=480.114 E(kin)=71.282 temperature=4.217 | | Etotal =455.731 grad(E)=0.515 E(BOND)=78.266 E(ANGL)=83.683 | | E(DIHE)=20.489 E(IMPR)=12.584 E(VDW )=242.780 E(ELEC)=574.775 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=9.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3427.579 E(kin)=8430.213 temperature=498.710 | | Etotal =-11857.792 grad(E)=35.655 E(BOND)=3170.616 E(ANGL)=2574.055 | | E(DIHE)=1862.652 E(IMPR)=205.655 E(VDW )=523.859 E(ELEC)=-20303.026 | | E(HARM)=0.000 E(CDIH)=20.381 E(NCS )=0.000 E(NOE )=88.015 | | 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)=-3492.476 E(kin)=8446.999 temperature=499.703 | | Etotal =-11939.476 grad(E)=35.628 E(BOND)=3177.640 E(ANGL)=2552.021 | | E(DIHE)=1848.255 E(IMPR)=187.805 E(VDW )=520.570 E(ELEC)=-20342.624 | | E(HARM)=0.000 E(CDIH)=18.958 E(NCS )=0.000 E(NOE )=97.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.829 E(kin)=56.023 temperature=3.314 | | Etotal =66.933 grad(E)=0.358 E(BOND)=49.443 E(ANGL)=47.494 | | E(DIHE)=10.623 E(IMPR)=9.701 E(VDW )=28.058 E(ELEC)=52.751 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=11.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3706.639 E(kin)=8440.069 temperature=499.293 | | Etotal =-12146.708 grad(E)=35.869 E(BOND)=3220.553 E(ANGL)=2558.137 | | E(DIHE)=1852.420 E(IMPR)=179.043 E(VDW )=588.146 E(ELEC)=-20657.937 | | E(HARM)=0.000 E(CDIH)=21.110 E(NCS )=0.000 E(NOE )=91.820 | | 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 1350 steps ----------------------- | E(kin)+E(total)=473.045 E(kin)=70.789 temperature=4.188 | | Etotal =449.240 grad(E)=0.513 E(BOND)=77.846 E(ANGL)=82.634 | | E(DIHE)=20.226 E(IMPR)=12.606 E(VDW )=238.671 E(ELEC)=567.501 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=10.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3260.512 E(kin)=8454.354 temperature=500.138 | | Etotal =-11714.866 grad(E)=35.812 E(BOND)=3199.701 E(ANGL)=2538.625 | | E(DIHE)=1857.520 E(IMPR)=189.232 E(VDW )=527.073 E(ELEC)=-20127.718 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=84.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3343.216 E(kin)=8432.206 temperature=498.828 | | Etotal =-11775.423 grad(E)=35.775 E(BOND)=3201.525 E(ANGL)=2561.944 | | E(DIHE)=1857.663 E(IMPR)=194.275 E(VDW )=526.256 E(ELEC)=-20228.445 | | E(HARM)=0.000 E(CDIH)=23.179 E(NCS )=0.000 E(NOE )=88.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.077 E(kin)=50.610 temperature=2.994 | | Etotal =66.648 grad(E)=0.215 E(BOND)=50.956 E(ANGL)=49.684 | | E(DIHE)=7.213 E(IMPR)=3.083 E(VDW )=24.682 E(ELEC)=65.214 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3693.660 E(kin)=8439.789 temperature=499.276 | | Etotal =-12133.448 grad(E)=35.865 E(BOND)=3219.873 E(ANGL)=2558.273 | | E(DIHE)=1852.607 E(IMPR)=179.587 E(VDW )=585.936 E(ELEC)=-20642.598 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=91.690 | | 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 1400 steps ----------------------- | E(kin)+E(total)=469.483 E(kin)=70.183 temperature=4.152 | | Etotal =446.671 grad(E)=0.505 E(BOND)=77.129 E(ANGL)=81.690 | | E(DIHE)=19.932 E(IMPR)=12.711 E(VDW )=234.698 E(ELEC)=563.080 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3343.956 E(kin)=8473.652 temperature=501.280 | | Etotal =-11817.609 grad(E)=35.810 E(BOND)=3162.139 E(ANGL)=2554.862 | | E(DIHE)=1832.928 E(IMPR)=182.828 E(VDW )=528.659 E(ELEC)=-20185.148 | | E(HARM)=0.000 E(CDIH)=21.631 E(NCS )=0.000 E(NOE )=84.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3326.029 E(kin)=8464.063 temperature=500.712 | | Etotal =-11790.092 grad(E)=35.711 E(BOND)=3188.033 E(ANGL)=2510.076 | | E(DIHE)=1844.187 E(IMPR)=191.990 E(VDW )=473.991 E(ELEC)=-20111.931 | | E(HARM)=0.000 E(CDIH)=23.275 E(NCS )=0.000 E(NOE )=90.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.483 E(kin)=41.225 temperature=2.439 | | Etotal =47.723 grad(E)=0.269 E(BOND)=57.178 E(ANGL)=39.051 | | E(DIHE)=11.748 E(IMPR)=6.765 E(VDW )=33.537 E(ELEC)=44.059 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=9.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3680.983 E(kin)=8440.626 temperature=499.326 | | Etotal =-12121.608 grad(E)=35.860 E(BOND)=3218.775 E(ANGL)=2556.611 | | E(DIHE)=1852.317 E(IMPR)=180.014 E(VDW )=582.076 E(ELEC)=-20624.299 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=466.208 E(kin)=69.527 temperature=4.113 | | Etotal =443.440 grad(E)=0.500 E(BOND)=76.747 E(ANGL)=81.074 | | E(DIHE)=19.766 E(IMPR)=12.756 E(VDW )=231.603 E(ELEC)=561.755 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3423.902 E(kin)=8402.158 temperature=497.050 | | Etotal =-11826.059 grad(E)=35.991 E(BOND)=3219.858 E(ANGL)=2579.266 | | E(DIHE)=1841.226 E(IMPR)=208.543 E(VDW )=476.272 E(ELEC)=-20255.947 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=83.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3379.245 E(kin)=8460.087 temperature=500.477 | | Etotal =-11839.332 grad(E)=35.667 E(BOND)=3199.459 E(ANGL)=2549.960 | | E(DIHE)=1831.614 E(IMPR)=186.011 E(VDW )=522.248 E(ELEC)=-20237.388 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=89.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.776 E(kin)=47.232 temperature=2.794 | | Etotal =61.867 grad(E)=0.212 E(BOND)=58.537 E(ANGL)=39.281 | | E(DIHE)=7.248 E(IMPR)=8.353 E(VDW )=37.817 E(ELEC)=43.383 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3670.925 E(kin)=8441.274 temperature=499.364 | | Etotal =-12112.199 grad(E)=35.854 E(BOND)=3218.132 E(ANGL)=2556.389 | | E(DIHE)=1851.626 E(IMPR)=180.214 E(VDW )=580.082 E(ELEC)=-20611.402 | | E(HARM)=0.000 E(CDIH)=21.175 E(NCS )=0.000 E(NOE )=91.585 | | 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 1500 steps ----------------------- | E(kin)+E(total)=461.627 E(kin)=68.989 temperature=4.081 | | Etotal =439.066 grad(E)=0.494 E(BOND)=76.289 E(ANGL)=80.043 | | E(DIHE)=19.830 E(IMPR)=12.679 E(VDW )=228.068 E(ELEC)=556.720 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=9.840 | | 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 726875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3401.343 E(kin)=8470.802 temperature=501.111 | | Etotal =-11872.145 grad(E)=35.867 E(BOND)=3209.659 E(ANGL)=2550.141 | | E(DIHE)=1826.653 E(IMPR)=178.769 E(VDW )=464.850 E(ELEC)=-20213.840 | | E(HARM)=0.000 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=90.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3384.427 E(kin)=8451.877 temperature=499.992 | | Etotal =-11836.304 grad(E)=35.647 E(BOND)=3173.271 E(ANGL)=2534.838 | | E(DIHE)=1831.712 E(IMPR)=188.563 E(VDW )=455.656 E(ELEC)=-20142.209 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=99.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.592 E(kin)=54.640 temperature=3.232 | | Etotal =59.252 grad(E)=0.266 E(BOND)=65.180 E(ANGL)=34.696 | | E(DIHE)=6.118 E(IMPR)=8.112 E(VDW )=19.226 E(ELEC)=50.101 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=8.159 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3661.683 E(kin)=8441.616 temperature=499.385 | | Etotal =-12103.299 grad(E)=35.847 E(BOND)=3216.684 E(ANGL)=2555.694 | | E(DIHE)=1850.984 E(IMPR)=180.483 E(VDW )=576.068 E(ELEC)=-20596.267 | | E(HARM)=0.000 E(CDIH)=21.198 E(NCS )=0.000 E(NOE )=91.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=456.964 E(kin)=68.599 temperature=4.058 | | Etotal =434.799 grad(E)=0.490 E(BOND)=76.369 E(ANGL)=79.079 | | E(DIHE)=19.853 E(IMPR)=12.644 E(VDW )=225.460 E(ELEC)=553.978 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3334.687 E(kin)=8394.478 temperature=496.596 | | Etotal =-11729.165 grad(E)=35.784 E(BOND)=3197.298 E(ANGL)=2643.595 | | E(DIHE)=1836.926 E(IMPR)=184.400 E(VDW )=500.359 E(ELEC)=-20217.742 | | E(HARM)=0.000 E(CDIH)=32.676 E(NCS )=0.000 E(NOE )=93.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3350.802 E(kin)=8441.229 temperature=499.362 | | Etotal =-11792.031 grad(E)=35.680 E(BOND)=3184.849 E(ANGL)=2556.907 | | E(DIHE)=1842.990 E(IMPR)=176.950 E(VDW )=520.372 E(ELEC)=-20187.030 | | E(HARM)=0.000 E(CDIH)=20.196 E(NCS )=0.000 E(NOE )=92.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.693 E(kin)=65.658 temperature=3.884 | | Etotal =75.238 grad(E)=0.404 E(BOND)=63.069 E(ANGL)=51.533 | | E(DIHE)=15.153 E(IMPR)=3.431 E(VDW )=29.795 E(ELEC)=40.918 | | E(HARM)=0.000 E(CDIH)=5.379 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3651.968 E(kin)=8441.604 temperature=499.384 | | Etotal =-12093.572 grad(E)=35.842 E(BOND)=3215.690 E(ANGL)=2555.732 | | E(DIHE)=1850.734 E(IMPR)=180.373 E(VDW )=574.327 E(ELEC)=-20583.478 | | E(HARM)=0.000 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=91.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=453.080 E(kin)=68.509 temperature=4.053 | | Etotal =431.569 grad(E)=0.488 E(BOND)=76.190 E(ANGL)=78.365 | | E(DIHE)=19.772 E(IMPR)=12.475 E(VDW )=222.183 E(ELEC)=549.931 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=9.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3440.741 E(kin)=8389.518 temperature=496.303 | | Etotal =-11830.259 grad(E)=35.964 E(BOND)=3297.756 E(ANGL)=2596.927 | | E(DIHE)=1817.833 E(IMPR)=168.008 E(VDW )=426.453 E(ELEC)=-20258.804 | | E(HARM)=0.000 E(CDIH)=28.733 E(NCS )=0.000 E(NOE )=92.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3363.142 E(kin)=8466.314 temperature=500.846 | | Etotal =-11829.456 grad(E)=35.603 E(BOND)=3181.606 E(ANGL)=2527.128 | | E(DIHE)=1825.816 E(IMPR)=174.021 E(VDW )=448.479 E(ELEC)=-20099.141 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=93.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.455 E(kin)=50.382 temperature=2.980 | | Etotal =67.943 grad(E)=0.335 E(BOND)=52.330 E(ANGL)=49.778 | | E(DIHE)=9.588 E(IMPR)=6.502 E(VDW )=38.585 E(ELEC)=55.846 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3643.216 E(kin)=8442.353 temperature=499.428 | | Etotal =-12085.569 grad(E)=35.834 E(BOND)=3214.657 E(ANGL)=2554.865 | | E(DIHE)=1849.979 E(IMPR)=180.181 E(VDW )=570.514 E(ELEC)=-20568.801 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=91.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=448.956 E(kin)=68.162 temperature=4.032 | | Etotal =427.549 grad(E)=0.486 E(BOND)=75.803 E(ANGL)=77.808 | | E(DIHE)=20.003 E(IMPR)=12.385 E(VDW )=219.954 E(ELEC)=547.948 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3336.599 E(kin)=8475.260 temperature=501.375 | | Etotal =-11811.859 grad(E)=35.270 E(BOND)=3202.474 E(ANGL)=2553.773 | | E(DIHE)=1823.498 E(IMPR)=194.556 E(VDW )=448.177 E(ELEC)=-20136.297 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=86.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3443.878 E(kin)=8439.107 temperature=499.236 | | Etotal =-11882.985 grad(E)=35.512 E(BOND)=3160.687 E(ANGL)=2543.202 | | E(DIHE)=1826.256 E(IMPR)=180.207 E(VDW )=496.471 E(ELEC)=-20203.026 | | E(HARM)=0.000 E(CDIH)=22.250 E(NCS )=0.000 E(NOE )=90.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.042 E(kin)=66.842 temperature=3.954 | | Etotal =96.415 grad(E)=0.522 E(BOND)=53.806 E(ANGL)=57.937 | | E(DIHE)=7.375 E(IMPR)=7.144 E(VDW )=46.466 E(ELEC)=70.202 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3637.353 E(kin)=8442.258 temperature=499.422 | | Etotal =-12079.610 grad(E)=35.825 E(BOND)=3213.069 E(ANGL)=2554.522 | | E(DIHE)=1849.281 E(IMPR)=180.181 E(VDW )=568.336 E(ELEC)=-20558.043 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=91.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=443.686 E(kin)=68.126 temperature=4.030 | | Etotal =422.926 grad(E)=0.490 E(BOND)=75.799 E(ANGL)=77.322 | | E(DIHE)=20.150 E(IMPR)=12.262 E(VDW )=217.203 E(ELEC)=543.489 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=9.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3371.970 E(kin)=8535.564 temperature=504.942 | | Etotal =-11907.534 grad(E)=34.952 E(BOND)=3151.783 E(ANGL)=2467.510 | | E(DIHE)=1821.083 E(IMPR)=178.568 E(VDW )=517.025 E(ELEC)=-20149.801 | | E(HARM)=0.000 E(CDIH)=19.104 E(NCS )=0.000 E(NOE )=87.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3321.471 E(kin)=8457.993 temperature=500.353 | | Etotal =-11779.464 grad(E)=35.621 E(BOND)=3157.423 E(ANGL)=2585.112 | | E(DIHE)=1822.796 E(IMPR)=188.057 E(VDW )=465.234 E(ELEC)=-20108.701 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=93.315 | | 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)=27.332 E(kin)=56.516 temperature=3.343 | | Etotal =66.119 grad(E)=0.398 E(BOND)=44.779 E(ANGL)=55.808 | | E(DIHE)=5.138 E(IMPR)=6.672 E(VDW )=23.719 E(ELEC)=59.381 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3628.328 E(kin)=8442.707 temperature=499.449 | | Etotal =-12071.035 grad(E)=35.819 E(BOND)=3211.479 E(ANGL)=2555.396 | | E(DIHE)=1848.525 E(IMPR)=180.406 E(VDW )=565.390 E(ELEC)=-20545.205 | | E(HARM)=0.000 E(CDIH)=21.017 E(NCS )=0.000 E(NOE )=91.956 | | 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 1750 steps ----------------------- | E(kin)+E(total)=440.481 E(kin)=67.872 temperature=4.015 | | Etotal =419.978 grad(E)=0.489 E(BOND)=75.661 E(ANGL)=76.960 | | E(DIHE)=20.363 E(IMPR)=12.209 E(VDW )=214.803 E(ELEC)=540.968 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=9.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3378.291 E(kin)=8544.579 temperature=505.476 | | Etotal =-11922.870 grad(E)=35.199 E(BOND)=3116.636 E(ANGL)=2484.055 | | E(DIHE)=1829.927 E(IMPR)=197.982 E(VDW )=513.753 E(ELEC)=-20171.422 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=87.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3292.315 E(kin)=8452.814 temperature=500.047 | | Etotal =-11745.129 grad(E)=35.650 E(BOND)=3162.724 E(ANGL)=2564.441 | | E(DIHE)=1822.254 E(IMPR)=192.514 E(VDW )=518.490 E(ELEC)=-20111.632 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=89.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.340 E(kin)=68.769 temperature=4.068 | | Etotal =83.229 grad(E)=0.290 E(BOND)=60.147 E(ANGL)=38.239 | | E(DIHE)=11.832 E(IMPR)=8.031 E(VDW )=23.131 E(ELEC)=59.142 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3618.994 E(kin)=8442.988 temperature=499.466 | | Etotal =-12061.982 grad(E)=35.814 E(BOND)=3210.125 E(ANGL)=2555.647 | | E(DIHE)=1847.795 E(IMPR)=180.743 E(VDW )=564.087 E(ELEC)=-20533.161 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=91.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=437.910 E(kin)=67.918 temperature=4.018 | | Etotal =417.783 grad(E)=0.485 E(BOND)=75.698 E(ANGL)=76.165 | | E(DIHE)=20.631 E(IMPR)=12.275 E(VDW )=211.973 E(ELEC)=538.229 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=9.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3209.216 E(kin)=8463.863 temperature=500.701 | | Etotal =-11673.079 grad(E)=35.879 E(BOND)=3165.093 E(ANGL)=2473.544 | | E(DIHE)=1835.196 E(IMPR)=183.594 E(VDW )=537.641 E(ELEC)=-19979.324 | | E(HARM)=0.000 E(CDIH)=17.740 E(NCS )=0.000 E(NOE )=93.436 | | 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)=-3289.680 E(kin)=8432.050 temperature=498.819 | | Etotal =-11721.729 grad(E)=35.653 E(BOND)=3158.562 E(ANGL)=2537.406 | | E(DIHE)=1830.137 E(IMPR)=179.387 E(VDW )=511.936 E(ELEC)=-20049.515 | | E(HARM)=0.000 E(CDIH)=17.984 E(NCS )=0.000 E(NOE )=92.374 | | 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)=74.858 E(kin)=56.954 temperature=3.369 | | Etotal =86.790 grad(E)=0.215 E(BOND)=62.993 E(ANGL)=35.766 | | E(DIHE)=14.745 E(IMPR)=7.515 E(VDW )=18.451 E(ELEC)=74.890 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=2.216 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3610.094 E(kin)=8442.692 temperature=499.448 | | Etotal =-12052.786 grad(E)=35.810 E(BOND)=3208.732 E(ANGL)=2555.154 | | E(DIHE)=1847.318 E(IMPR)=180.706 E(VDW )=562.678 E(ELEC)=-20520.090 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=91.893 | | 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 1850 steps ----------------------- | E(kin)+E(total)=435.414 E(kin)=67.668 temperature=4.003 | | Etotal =416.021 grad(E)=0.481 E(BOND)=75.845 E(ANGL)=75.417 | | E(DIHE)=20.693 E(IMPR)=12.173 E(VDW )=209.282 E(ELEC)=536.809 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3334.830 E(kin)=8551.431 temperature=505.881 | | Etotal =-11886.261 grad(E)=35.072 E(BOND)=3096.268 E(ANGL)=2466.377 | | E(DIHE)=1827.779 E(IMPR)=174.564 E(VDW )=457.927 E(ELEC)=-20041.872 | | E(HARM)=0.000 E(CDIH)=28.396 E(NCS )=0.000 E(NOE )=104.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.534 E(kin)=8467.064 temperature=500.890 | | Etotal =-11736.598 grad(E)=35.624 E(BOND)=3145.037 E(ANGL)=2533.954 | | E(DIHE)=1826.299 E(IMPR)=178.997 E(VDW )=450.459 E(ELEC)=-19986.905 | | E(HARM)=0.000 E(CDIH)=22.350 E(NCS )=0.000 E(NOE )=93.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.758 E(kin)=38.227 temperature=2.261 | | Etotal =58.288 grad(E)=0.221 E(BOND)=57.280 E(ANGL)=47.957 | | E(DIHE)=6.764 E(IMPR)=3.090 E(VDW )=38.880 E(ELEC)=73.195 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=10.334 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3601.131 E(kin)=8443.334 temperature=499.486 | | Etotal =-12044.465 grad(E)=35.805 E(BOND)=3207.055 E(ANGL)=2554.596 | | E(DIHE)=1846.765 E(IMPR)=180.661 E(VDW )=559.725 E(ELEC)=-20506.059 | | E(HARM)=0.000 E(CDIH)=20.863 E(NCS )=0.000 E(NOE )=91.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=433.144 E(kin)=67.173 temperature=3.974 | | Etotal =413.727 grad(E)=0.477 E(BOND)=76.101 E(ANGL)=74.900 | | E(DIHE)=20.724 E(IMPR)=12.025 E(VDW )=207.386 E(ELEC)=536.662 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3424.481 E(kin)=8410.580 temperature=497.549 | | Etotal =-11835.062 grad(E)=35.479 E(BOND)=3181.568 E(ANGL)=2524.688 | | E(DIHE)=1805.694 E(IMPR)=175.784 E(VDW )=508.134 E(ELEC)=-20135.760 | | E(HARM)=0.000 E(CDIH)=28.802 E(NCS )=0.000 E(NOE )=76.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3344.661 E(kin)=8461.270 temperature=500.547 | | Etotal =-11805.931 grad(E)=35.516 E(BOND)=3142.189 E(ANGL)=2546.342 | | E(DIHE)=1811.165 E(IMPR)=170.381 E(VDW )=483.272 E(ELEC)=-20072.633 | | E(HARM)=0.000 E(CDIH)=22.510 E(NCS )=0.000 E(NOE )=90.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.460 E(kin)=53.525 temperature=3.166 | | Etotal =67.083 grad(E)=0.269 E(BOND)=58.975 E(ANGL)=41.888 | | E(DIHE)=11.032 E(IMPR)=7.206 E(VDW )=24.577 E(ELEC)=59.284 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3594.555 E(kin)=8443.793 temperature=499.513 | | Etotal =-12038.349 grad(E)=35.798 E(BOND)=3205.392 E(ANGL)=2554.385 | | E(DIHE)=1845.852 E(IMPR)=180.397 E(VDW )=557.764 E(ELEC)=-20494.945 | | E(HARM)=0.000 E(CDIH)=20.905 E(NCS )=0.000 E(NOE )=91.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=429.514 E(kin)=66.917 temperature=3.959 | | Etotal =410.265 grad(E)=0.475 E(BOND)=76.402 E(ANGL)=74.249 | | E(DIHE)=21.289 E(IMPR)=12.036 E(VDW )=205.104 E(ELEC)=534.233 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=9.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3351.949 E(kin)=8521.710 temperature=504.123 | | Etotal =-11873.659 grad(E)=35.453 E(BOND)=3112.647 E(ANGL)=2554.646 | | E(DIHE)=1811.119 E(IMPR)=167.813 E(VDW )=476.924 E(ELEC)=-20107.700 | | E(HARM)=0.000 E(CDIH)=29.908 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3356.678 E(kin)=8445.729 temperature=499.628 | | Etotal =-11802.407 grad(E)=35.498 E(BOND)=3143.361 E(ANGL)=2558.978 | | E(DIHE)=1808.734 E(IMPR)=175.165 E(VDW )=507.327 E(ELEC)=-20114.129 | | E(HARM)=0.000 E(CDIH)=23.151 E(NCS )=0.000 E(NOE )=95.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.437 E(kin)=42.938 temperature=2.540 | | Etotal =41.280 grad(E)=0.160 E(BOND)=50.308 E(ANGL)=32.555 | | E(DIHE)=7.332 E(IMPR)=4.183 E(VDW )=30.115 E(ELEC)=42.877 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=10.217 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3588.608 E(kin)=8443.842 temperature=499.516 | | Etotal =-12032.450 grad(E)=35.790 E(BOND)=3203.841 E(ANGL)=2554.500 | | E(DIHE)=1844.924 E(IMPR)=180.267 E(VDW )=556.504 E(ELEC)=-20485.425 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=91.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=425.755 E(kin)=66.424 temperature=3.929 | | Etotal =406.828 grad(E)=0.472 E(BOND)=76.474 E(ANGL)=73.499 | | E(DIHE)=21.837 E(IMPR)=11.931 E(VDW )=202.733 E(ELEC)=530.896 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=9.375 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5671 SELRPN: 0 atoms have been selected out of 5671 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.01858 -0.00038 -0.04892 ang. mom. [amu A/ps] : 22759.65087-190675.38344 43733.21575 kin. ener. [Kcal/mol] : 0.92776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/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 14749 exclusions, 5043 interactions(1-4) and 9706 GB exclusions NBONDS: found 730878 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)=-513.029 E(kin)=8458.628 temperature=500.391 | | Etotal =-8971.656 grad(E)=46.505 E(BOND)=4676.584 E(ANGL)=2618.174 | | E(DIHE)=3018.532 E(IMPR)=234.938 E(VDW )=476.924 E(ELEC)=-20107.700 | | E(HARM)=0.000 E(CDIH)=29.908 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2049.273 E(kin)=8453.907 temperature=500.112 | | Etotal =-10503.180 grad(E)=39.938 E(BOND)=3293.995 E(ANGL)=2477.410 | | E(DIHE)=2862.785 E(IMPR)=222.896 E(VDW )=502.386 E(ELEC)=-20002.551 | | E(HARM)=0.000 E(CDIH)=37.566 E(NCS )=0.000 E(NOE )=102.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.595 E(kin)=8627.699 temperature=510.393 | | Etotal =-10398.295 grad(E)=40.225 E(BOND)=3379.080 E(ANGL)=2482.412 | | E(DIHE)=2927.392 E(IMPR)=223.815 E(VDW )=491.559 E(ELEC)=-20027.917 | | E(HARM)=0.000 E(CDIH)=26.135 E(NCS )=0.000 E(NOE )=99.228 | | 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)=356.505 E(kin)=295.781 temperature=17.498 | | Etotal =210.145 grad(E)=1.364 E(BOND)=168.444 E(ANGL)=83.628 | | E(DIHE)=33.814 E(IMPR)=9.821 E(VDW )=37.763 E(ELEC)=57.029 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=9.228 | | 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 731314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2135.449 E(kin)=8444.377 temperature=499.548 | | Etotal =-10579.827 grad(E)=40.053 E(BOND)=3320.013 E(ANGL)=2392.734 | | E(DIHE)=2898.646 E(IMPR)=223.633 E(VDW )=522.323 E(ELEC)=-20055.919 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=104.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.755 E(kin)=8465.335 temperature=500.788 | | Etotal =-10607.090 grad(E)=39.692 E(BOND)=3294.787 E(ANGL)=2447.203 | | E(DIHE)=2886.595 E(IMPR)=224.045 E(VDW )=490.701 E(ELEC)=-20076.202 | | E(HARM)=0.000 E(CDIH)=22.659 E(NCS )=0.000 E(NOE )=103.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.961 E(kin)=87.575 temperature=5.181 | | Etotal =89.421 grad(E)=0.491 E(BOND)=68.137 E(ANGL)=60.552 | | E(DIHE)=11.780 E(IMPR)=9.268 E(VDW )=18.369 E(ELEC)=43.723 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=10.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1956.175 E(kin)=8546.517 temperature=505.590 | | Etotal =-10502.692 grad(E)=39.959 E(BOND)=3336.934 E(ANGL)=2464.808 | | E(DIHE)=2906.993 E(IMPR)=223.930 E(VDW )=491.130 E(ELEC)=-20052.060 | | E(HARM)=0.000 E(CDIH)=24.397 E(NCS )=0.000 E(NOE )=101.175 | | 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)=314.501 E(kin)=232.741 temperature=13.768 | | Etotal =192.295 grad(E)=1.059 E(BOND)=135.220 E(ANGL)=75.100 | | E(DIHE)=32.515 E(IMPR)=9.549 E(VDW )=29.697 E(ELEC)=56.257 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=10.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2021.575 E(kin)=8409.891 temperature=497.508 | | Etotal =-10431.466 grad(E)=39.682 E(BOND)=3232.560 E(ANGL)=2437.746 | | E(DIHE)=2905.356 E(IMPR)=242.605 E(VDW )=401.514 E(ELEC)=-19784.175 | | E(HARM)=0.000 E(CDIH)=27.125 E(NCS )=0.000 E(NOE )=105.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2114.348 E(kin)=8435.236 temperature=499.007 | | Etotal =-10549.584 grad(E)=39.616 E(BOND)=3274.129 E(ANGL)=2446.430 | | E(DIHE)=2897.763 E(IMPR)=231.459 E(VDW )=507.924 E(ELEC)=-20032.624 | | E(HARM)=0.000 E(CDIH)=22.799 E(NCS )=0.000 E(NOE )=102.536 | | 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)=39.563 E(kin)=82.157 temperature=4.860 | | Etotal =93.692 grad(E)=0.414 E(BOND)=67.326 E(ANGL)=57.659 | | E(DIHE)=12.012 E(IMPR)=6.645 E(VDW )=47.596 E(ELEC)=108.500 | | E(HARM)=0.000 E(CDIH)=6.809 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2008.899 E(kin)=8509.424 temperature=503.396 | | Etotal =-10518.323 grad(E)=39.844 E(BOND)=3315.999 E(ANGL)=2458.682 | | E(DIHE)=2903.917 E(IMPR)=226.440 E(VDW )=496.728 E(ELEC)=-20045.581 | | E(HARM)=0.000 E(CDIH)=23.864 E(NCS )=0.000 E(NOE )=101.629 | | 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 150 steps ----------------------- | E(kin)+E(total)=268.369 E(kin)=202.766 temperature=11.995 | | Etotal =167.530 grad(E)=0.912 E(BOND)=120.736 E(ANGL)=70.308 | | E(DIHE)=27.782 E(IMPR)=9.387 E(VDW )=37.493 E(ELEC)=78.217 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1953.876 E(kin)=8663.907 temperature=512.535 | | Etotal =-10617.783 grad(E)=38.682 E(BOND)=3097.794 E(ANGL)=2393.670 | | E(DIHE)=2875.159 E(IMPR)=196.349 E(VDW )=404.257 E(ELEC)=-19705.774 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=101.672 | | 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)=-1981.409 E(kin)=8449.306 temperature=499.839 | | Etotal =-10430.715 grad(E)=39.634 E(BOND)=3283.344 E(ANGL)=2458.533 | | E(DIHE)=2889.526 E(IMPR)=214.790 E(VDW )=408.629 E(ELEC)=-19809.916 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=99.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.930 E(kin)=76.049 temperature=4.499 | | Etotal =81.554 grad(E)=0.417 E(BOND)=59.023 E(ANGL)=53.331 | | E(DIHE)=17.395 E(IMPR)=10.921 E(VDW )=20.127 E(ELEC)=62.818 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=6.797 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2002.027 E(kin)=8494.394 temperature=502.507 | | Etotal =-10496.421 grad(E)=39.792 E(BOND)=3307.835 E(ANGL)=2458.644 | | E(DIHE)=2900.319 E(IMPR)=223.527 E(VDW )=474.703 E(ELEC)=-19986.665 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=101.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.411 E(kin)=181.546 temperature=10.740 | | Etotal =155.408 grad(E)=0.822 E(BOND)=109.561 E(ANGL)=66.472 | | E(DIHE)=26.332 E(IMPR)=11.016 E(VDW )=51.097 E(ELEC)=126.445 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.05786 0.04314 0.03147 ang. mom. [amu A/ps] : 99551.37083-194374.89082 99015.61740 kin. ener. [Kcal/mol] : 2.10047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2484.149 E(kin)=8060.040 temperature=476.811 | | Etotal =-10544.189 grad(E)=37.983 E(BOND)=3026.757 E(ANGL)=2459.762 | | E(DIHE)=2875.159 E(IMPR)=274.889 E(VDW )=404.257 E(ELEC)=-19705.774 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=101.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2864.952 E(kin)=7961.967 temperature=471.010 | | Etotal =-10826.920 grad(E)=36.463 E(BOND)=2813.003 E(ANGL)=2297.128 | | E(DIHE)=2891.400 E(IMPR)=255.791 E(VDW )=379.006 E(ELEC)=-19576.882 | | E(HARM)=0.000 E(CDIH)=9.839 E(NCS )=0.000 E(NOE )=103.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2839.192 E(kin)=8070.532 temperature=477.432 | | Etotal =-10909.724 grad(E)=36.217 E(BOND)=2844.323 E(ANGL)=2285.234 | | E(DIHE)=2873.827 E(IMPR)=257.676 E(VDW )=407.501 E(ELEC)=-19697.717 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=102.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.312 E(kin)=117.001 temperature=6.922 | | Etotal =72.723 grad(E)=0.390 E(BOND)=72.637 E(ANGL)=43.028 | | E(DIHE)=10.731 E(IMPR)=7.421 E(VDW )=38.859 E(ELEC)=86.349 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2736.825 E(kin)=8113.235 temperature=479.958 | | Etotal =-10850.060 grad(E)=36.466 E(BOND)=2812.164 E(ANGL)=2297.348 | | E(DIHE)=2890.887 E(IMPR)=266.665 E(VDW )=374.657 E(ELEC)=-19599.432 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=87.214 | | 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)=-2758.234 E(kin)=8018.628 temperature=474.362 | | Etotal =-10776.862 grad(E)=36.298 E(BOND)=2848.808 E(ANGL)=2293.818 | | E(DIHE)=2883.852 E(IMPR)=262.720 E(VDW )=380.689 E(ELEC)=-19567.943 | | E(HARM)=0.000 E(CDIH)=18.807 E(NCS )=0.000 E(NOE )=102.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.801 E(kin)=51.148 temperature=3.026 | | Etotal =65.265 grad(E)=0.258 E(BOND)=64.180 E(ANGL)=38.634 | | E(DIHE)=7.892 E(IMPR)=10.361 E(VDW )=15.766 E(ELEC)=48.134 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=10.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2798.713 E(kin)=8044.580 temperature=475.897 | | Etotal =-10843.293 grad(E)=36.258 E(BOND)=2846.565 E(ANGL)=2289.526 | | E(DIHE)=2878.839 E(IMPR)=260.198 E(VDW )=394.095 E(ELEC)=-19632.830 | | E(HARM)=0.000 E(CDIH)=17.630 E(NCS )=0.000 E(NOE )=102.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.708 E(kin)=93.948 temperature=5.558 | | Etotal =95.849 grad(E)=0.333 E(BOND)=68.576 E(ANGL)=41.114 | | E(DIHE)=10.670 E(IMPR)=9.358 E(VDW )=32.542 E(ELEC)=95.377 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=9.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2685.568 E(kin)=8073.833 temperature=477.627 | | Etotal =-10759.401 grad(E)=36.225 E(BOND)=2839.975 E(ANGL)=2336.446 | | E(DIHE)=2858.918 E(IMPR)=250.209 E(VDW )=560.493 E(ELEC)=-19725.551 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=104.546 | | 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)=-2754.681 E(kin)=8021.430 temperature=474.527 | | Etotal =-10776.112 grad(E)=36.308 E(BOND)=2859.864 E(ANGL)=2295.024 | | E(DIHE)=2871.486 E(IMPR)=256.267 E(VDW )=479.215 E(ELEC)=-19660.542 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=102.349 | | 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)=49.750 E(kin)=52.183 temperature=3.087 | | Etotal =73.231 grad(E)=0.298 E(BOND)=60.448 E(ANGL)=47.519 | | E(DIHE)=14.850 E(IMPR)=4.786 E(VDW )=87.153 E(ELEC)=50.968 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=7.894 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2784.036 E(kin)=8036.863 temperature=475.440 | | Etotal =-10820.899 grad(E)=36.274 E(BOND)=2850.998 E(ANGL)=2291.359 | | E(DIHE)=2876.388 E(IMPR)=258.887 E(VDW )=422.468 E(ELEC)=-19642.067 | | E(HARM)=0.000 E(CDIH)=18.495 E(NCS )=0.000 E(NOE )=102.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.989 E(kin)=83.132 temperature=4.918 | | Etotal =94.421 grad(E)=0.323 E(BOND)=66.275 E(ANGL)=43.432 | | E(DIHE)=12.705 E(IMPR)=8.333 E(VDW )=69.627 E(ELEC)=84.268 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2791.492 E(kin)=7973.832 temperature=471.712 | | Etotal =-10765.324 grad(E)=35.970 E(BOND)=2835.674 E(ANGL)=2284.858 | | E(DIHE)=2917.447 E(IMPR)=255.021 E(VDW )=480.526 E(ELEC)=-19655.756 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=98.538 | | 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)=-2775.792 E(kin)=8040.552 temperature=475.659 | | Etotal =-10816.344 grad(E)=36.220 E(BOND)=2846.414 E(ANGL)=2272.454 | | E(DIHE)=2888.041 E(IMPR)=253.910 E(VDW )=493.420 E(ELEC)=-19688.030 | | E(HARM)=0.000 E(CDIH)=24.230 E(NCS )=0.000 E(NOE )=93.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.559 E(kin)=47.978 temperature=2.838 | | Etotal =51.463 grad(E)=0.266 E(BOND)=59.423 E(ANGL)=38.102 | | E(DIHE)=28.828 E(IMPR)=10.051 E(VDW )=16.139 E(ELEC)=37.290 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.217 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2781.975 E(kin)=8037.785 temperature=475.495 | | Etotal =-10819.760 grad(E)=36.261 E(BOND)=2849.852 E(ANGL)=2286.633 | | E(DIHE)=2879.301 E(IMPR)=257.643 E(VDW )=440.206 E(ELEC)=-19653.558 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=100.233 | | 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)=69.497 E(kin)=75.903 temperature=4.490 | | Etotal =85.747 grad(E)=0.310 E(BOND)=64.661 E(ANGL)=42.950 | | E(DIHE)=18.822 E(IMPR)=9.055 E(VDW )=68.154 E(ELEC)=77.908 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=9.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.03619 -0.02668 -0.01666 ang. mom. [amu A/ps] : 186205.81050 -59492.09997 297935.02186 kin. ener. [Kcal/mol] : 0.77906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2972.281 E(kin)=7683.588 temperature=454.541 | | Etotal =-10655.869 grad(E)=35.497 E(BOND)=2778.717 E(ANGL)=2349.262 | | E(DIHE)=2917.447 E(IMPR)=357.030 E(VDW )=480.526 E(ELEC)=-19655.756 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=98.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3521.701 E(kin)=7569.654 temperature=447.801 | | Etotal =-11091.355 grad(E)=34.751 E(BOND)=2718.903 E(ANGL)=2128.944 | | E(DIHE)=2870.801 E(IMPR)=291.793 E(VDW )=406.467 E(ELEC)=-19612.353 | | E(HARM)=0.000 E(CDIH)=19.148 E(NCS )=0.000 E(NOE )=84.941 | | 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)=-3367.166 E(kin)=7670.997 temperature=453.797 | | Etotal =-11038.164 grad(E)=34.577 E(BOND)=2622.517 E(ANGL)=2200.856 | | E(DIHE)=2898.991 E(IMPR)=306.371 E(VDW )=395.406 E(ELEC)=-19580.878 | | E(HARM)=0.000 E(CDIH)=21.871 E(NCS )=0.000 E(NOE )=96.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.352 E(kin)=72.607 temperature=4.295 | | Etotal =99.054 grad(E)=0.319 E(BOND)=43.466 E(ANGL)=54.334 | | E(DIHE)=14.547 E(IMPR)=13.893 E(VDW )=49.732 E(ELEC)=51.625 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=6.952 | | 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 723508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3608.336 E(kin)=7623.632 temperature=450.995 | | Etotal =-11231.968 grad(E)=34.478 E(BOND)=2626.958 E(ANGL)=2145.402 | | E(DIHE)=2890.567 E(IMPR)=283.556 E(VDW )=395.680 E(ELEC)=-19695.550 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=107.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3632.917 E(kin)=7618.982 temperature=450.720 | | Etotal =-11251.899 grad(E)=34.302 E(BOND)=2589.598 E(ANGL)=2143.727 | | E(DIHE)=2887.353 E(IMPR)=279.811 E(VDW )=435.173 E(ELEC)=-19704.716 | | E(HARM)=0.000 E(CDIH)=19.774 E(NCS )=0.000 E(NOE )=97.381 | | 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)=43.619 E(kin)=47.501 temperature=2.810 | | Etotal =45.801 grad(E)=0.175 E(BOND)=45.259 E(ANGL)=36.185 | | E(DIHE)=14.270 E(IMPR)=7.043 E(VDW )=24.803 E(ELEC)=55.310 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3500.042 E(kin)=7644.990 temperature=452.258 | | Etotal =-11145.031 grad(E)=34.440 E(BOND)=2606.058 E(ANGL)=2172.291 | | E(DIHE)=2893.172 E(IMPR)=293.091 E(VDW )=415.290 E(ELEC)=-19642.797 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=97.041 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.794 E(kin)=66.636 temperature=3.942 | | Etotal =131.816 grad(E)=0.292 E(BOND)=47.326 E(ANGL)=54.284 | | E(DIHE)=15.539 E(IMPR)=17.253 E(VDW )=44.041 E(ELEC)=81.830 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3631.269 E(kin)=7652.961 temperature=452.730 | | Etotal =-11284.231 grad(E)=34.096 E(BOND)=2530.545 E(ANGL)=2053.089 | | E(DIHE)=2883.500 E(IMPR)=263.006 E(VDW )=393.465 E(ELEC)=-19547.463 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=127.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3635.154 E(kin)=7609.862 temperature=450.180 | | Etotal =-11245.016 grad(E)=34.258 E(BOND)=2590.409 E(ANGL)=2138.369 | | E(DIHE)=2879.826 E(IMPR)=271.614 E(VDW )=403.513 E(ELEC)=-19650.722 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=103.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.762 E(kin)=37.321 temperature=2.208 | | Etotal =36.916 grad(E)=0.154 E(BOND)=31.445 E(ANGL)=46.905 | | E(DIHE)=7.294 E(IMPR)=7.688 E(VDW )=43.125 E(ELEC)=40.232 | | E(HARM)=0.000 E(CDIH)=4.717 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3545.079 E(kin)=7633.281 temperature=451.565 | | Etotal =-11178.360 grad(E)=34.379 E(BOND)=2600.841 E(ANGL)=2160.984 | | E(DIHE)=2888.723 E(IMPR)=285.932 E(VDW )=411.364 E(ELEC)=-19645.438 | | E(HARM)=0.000 E(CDIH)=20.050 E(NCS )=0.000 E(NOE )=99.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.580 E(kin)=60.818 temperature=3.598 | | Etotal =119.413 grad(E)=0.268 E(BOND)=43.327 E(ANGL)=54.347 | | E(DIHE)=14.775 E(IMPR)=17.907 E(VDW )=44.088 E(ELEC)=70.835 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3728.412 E(kin)=7634.294 temperature=451.625 | | Etotal =-11362.706 grad(E)=34.298 E(BOND)=2556.375 E(ANGL)=2132.030 | | E(DIHE)=2894.724 E(IMPR)=267.286 E(VDW )=402.671 E(ELEC)=-19719.580 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=87.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3665.566 E(kin)=7618.774 temperature=450.707 | | Etotal =-11284.341 grad(E)=34.240 E(BOND)=2582.520 E(ANGL)=2159.584 | | E(DIHE)=2876.256 E(IMPR)=262.427 E(VDW )=434.388 E(ELEC)=-19723.971 | | E(HARM)=0.000 E(CDIH)=15.351 E(NCS )=0.000 E(NOE )=109.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.739 E(kin)=39.228 temperature=2.321 | | Etotal =64.601 grad(E)=0.171 E(BOND)=44.862 E(ANGL)=36.888 | | E(DIHE)=14.699 E(IMPR)=6.500 E(VDW )=27.082 E(ELEC)=63.764 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=10.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3575.201 E(kin)=7629.654 temperature=451.351 | | Etotal =-11204.855 grad(E)=34.344 E(BOND)=2596.261 E(ANGL)=2160.634 | | E(DIHE)=2885.607 E(IMPR)=280.056 E(VDW )=417.120 E(ELEC)=-19665.071 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=101.664 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.934 E(kin)=56.553 temperature=3.346 | | Etotal =117.660 grad(E)=0.255 E(BOND)=44.429 E(ANGL)=50.554 | | E(DIHE)=15.712 E(IMPR)=18.832 E(VDW )=41.721 E(ELEC)=77.046 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=10.109 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00587 0.01714 0.06211 ang. mom. [amu A/ps] : 191830.98058 76058.60860 -97452.56890 kin. ener. [Kcal/mol] : 1.41828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4086.551 E(kin)=7155.210 temperature=423.284 | | Etotal =-11241.761 grad(E)=33.965 E(BOND)=2511.389 E(ANGL)=2191.047 | | E(DIHE)=2894.724 E(IMPR)=374.200 E(VDW )=402.671 E(ELEC)=-19719.580 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=87.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4385.027 E(kin)=7133.516 temperature=422.001 | | Etotal =-11518.543 grad(E)=33.341 E(BOND)=2427.729 E(ANGL)=2138.785 | | E(DIHE)=2882.356 E(IMPR)=331.765 E(VDW )=433.860 E(ELEC)=-19856.477 | | E(HARM)=0.000 E(CDIH)=17.484 E(NCS )=0.000 E(NOE )=105.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4321.969 E(kin)=7220.019 temperature=427.118 | | Etotal =-11541.988 grad(E)=33.000 E(BOND)=2460.175 E(ANGL)=2049.497 | | E(DIHE)=2897.434 E(IMPR)=321.339 E(VDW )=416.624 E(ELEC)=-19800.559 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=98.355 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.766 E(kin)=57.095 temperature=3.378 | | Etotal =77.238 grad(E)=0.349 E(BOND)=37.862 E(ANGL)=48.739 | | E(DIHE)=12.629 E(IMPR)=17.770 E(VDW )=34.323 E(ELEC)=61.807 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.899 | | 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 721768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4476.472 E(kin)=7198.152 temperature=425.824 | | Etotal =-11674.624 grad(E)=32.772 E(BOND)=2430.125 E(ANGL)=2001.216 | | E(DIHE)=2878.248 E(IMPR)=303.233 E(VDW )=465.405 E(ELEC)=-19890.991 | | E(HARM)=0.000 E(CDIH)=16.659 E(NCS )=0.000 E(NOE )=121.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4418.693 E(kin)=7195.706 temperature=425.680 | | Etotal =-11614.399 grad(E)=32.860 E(BOND)=2439.327 E(ANGL)=2021.933 | | E(DIHE)=2889.148 E(IMPR)=310.307 E(VDW )=416.470 E(ELEC)=-19809.125 | | E(HARM)=0.000 E(CDIH)=16.488 E(NCS )=0.000 E(NOE )=101.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.051 E(kin)=44.945 temperature=2.659 | | Etotal =51.806 grad(E)=0.286 E(BOND)=44.740 E(ANGL)=42.832 | | E(DIHE)=9.236 E(IMPR)=13.309 E(VDW )=30.705 E(ELEC)=39.383 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=6.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4370.331 E(kin)=7207.862 temperature=426.399 | | Etotal =-11578.193 grad(E)=32.930 E(BOND)=2449.751 E(ANGL)=2035.715 | | E(DIHE)=2893.291 E(IMPR)=315.823 E(VDW )=416.547 E(ELEC)=-19804.842 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=99.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.361 E(kin)=52.799 temperature=3.123 | | Etotal =75.071 grad(E)=0.327 E(BOND)=42.735 E(ANGL)=47.906 | | E(DIHE)=11.814 E(IMPR)=16.639 E(VDW )=32.564 E(ELEC)=51.999 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4555.778 E(kin)=7251.056 temperature=428.954 | | Etotal =-11806.834 grad(E)=32.315 E(BOND)=2388.829 E(ANGL)=2083.105 | | E(DIHE)=2892.454 E(IMPR)=300.990 E(VDW )=412.222 E(ELEC)=-19987.360 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=85.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4493.892 E(kin)=7195.175 temperature=425.648 | | Etotal =-11689.067 grad(E)=32.794 E(BOND)=2435.407 E(ANGL)=2031.576 | | E(DIHE)=2875.054 E(IMPR)=305.878 E(VDW )=466.091 E(ELEC)=-19922.842 | | E(HARM)=0.000 E(CDIH)=17.119 E(NCS )=0.000 E(NOE )=102.651 | | 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)=30.687 E(kin)=44.840 temperature=2.653 | | Etotal =58.375 grad(E)=0.288 E(BOND)=40.968 E(ANGL)=37.902 | | E(DIHE)=8.447 E(IMPR)=6.342 E(VDW )=38.492 E(ELEC)=26.907 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=10.172 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4411.518 E(kin)=7203.633 temperature=426.149 | | Etotal =-11615.151 grad(E)=32.885 E(BOND)=2444.970 E(ANGL)=2034.335 | | E(DIHE)=2887.212 E(IMPR)=312.508 E(VDW )=433.061 E(ELEC)=-19844.175 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=100.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.543 E(kin)=50.640 temperature=2.996 | | Etotal =87.320 grad(E)=0.321 E(BOND)=42.693 E(ANGL)=44.862 | | E(DIHE)=13.811 E(IMPR)=14.831 E(VDW )=41.789 E(ELEC)=71.681 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=9.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4454.193 E(kin)=7265.551 temperature=429.812 | | Etotal =-11719.744 grad(E)=32.522 E(BOND)=2423.641 E(ANGL)=2059.913 | | E(DIHE)=2884.381 E(IMPR)=314.002 E(VDW )=516.705 E(ELEC)=-20025.811 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=94.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4479.890 E(kin)=7172.101 temperature=424.283 | | Etotal =-11651.991 grad(E)=32.842 E(BOND)=2446.706 E(ANGL)=2048.471 | | E(DIHE)=2893.522 E(IMPR)=306.041 E(VDW )=518.450 E(ELEC)=-19975.221 | | E(HARM)=0.000 E(CDIH)=18.817 E(NCS )=0.000 E(NOE )=91.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.812 E(kin)=46.242 temperature=2.736 | | Etotal =56.899 grad(E)=0.203 E(BOND)=35.476 E(ANGL)=44.996 | | E(DIHE)=7.731 E(IMPR)=9.160 E(VDW )=41.084 E(ELEC)=34.024 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=9.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4428.611 E(kin)=7195.750 temperature=425.682 | | Etotal =-11624.361 grad(E)=32.874 E(BOND)=2445.404 E(ANGL)=2037.869 | | E(DIHE)=2888.790 E(IMPR)=310.891 E(VDW )=454.409 E(ELEC)=-19876.937 | | E(HARM)=0.000 E(CDIH)=16.893 E(NCS )=0.000 E(NOE )=98.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.856 E(kin)=51.423 temperature=3.042 | | Etotal =82.355 grad(E)=0.297 E(BOND)=41.015 E(ANGL)=45.311 | | E(DIHE)=12.863 E(IMPR)=13.921 E(VDW )=55.667 E(ELEC)=85.808 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=10.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.08546 -0.01202 0.01565 ang. mom. [amu A/ps] : 179572.51687 151178.63491 -27688.98570 kin. ener. [Kcal/mol] : 2.60670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4753.657 E(kin)=6824.291 temperature=403.708 | | Etotal =-11577.949 grad(E)=32.278 E(BOND)=2381.402 E(ANGL)=2118.347 | | E(DIHE)=2884.381 E(IMPR)=439.602 E(VDW )=516.705 E(ELEC)=-20025.811 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=94.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5248.243 E(kin)=6839.872 temperature=404.629 | | Etotal =-12088.115 grad(E)=31.625 E(BOND)=2267.215 E(ANGL)=1969.255 | | E(DIHE)=2892.659 E(IMPR)=317.376 E(VDW )=427.042 E(ELEC)=-20082.186 | | E(HARM)=0.000 E(CDIH)=23.907 E(NCS )=0.000 E(NOE )=96.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5123.519 E(kin)=6823.022 temperature=403.633 | | Etotal =-11946.541 grad(E)=31.727 E(BOND)=2291.579 E(ANGL)=1972.357 | | E(DIHE)=2892.901 E(IMPR)=346.450 E(VDW )=458.326 E(ELEC)=-20017.930 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=90.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.212 E(kin)=64.348 temperature=3.807 | | Etotal =100.926 grad(E)=0.243 E(BOND)=44.597 E(ANGL)=40.110 | | E(DIHE)=8.759 E(IMPR)=30.520 E(VDW )=37.963 E(ELEC)=36.942 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5428.952 E(kin)=6768.147 temperature=400.386 | | Etotal =-12197.099 grad(E)=31.373 E(BOND)=2289.003 E(ANGL)=1915.432 | | E(DIHE)=2892.335 E(IMPR)=315.523 E(VDW )=565.577 E(ELEC)=-20295.720 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=110.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5369.433 E(kin)=6781.990 temperature=401.205 | | Etotal =-12151.423 grad(E)=31.425 E(BOND)=2263.880 E(ANGL)=1944.935 | | E(DIHE)=2886.873 E(IMPR)=313.428 E(VDW )=532.143 E(ELEC)=-20208.666 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=100.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.895 E(kin)=38.489 temperature=2.277 | | Etotal =44.048 grad(E)=0.126 E(BOND)=31.593 E(ANGL)=36.137 | | E(DIHE)=4.341 E(IMPR)=8.178 E(VDW )=56.367 E(ELEC)=80.775 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.534 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5246.476 E(kin)=6802.506 temperature=402.419 | | Etotal =-12048.982 grad(E)=31.576 E(BOND)=2277.729 E(ANGL)=1958.646 | | E(DIHE)=2889.887 E(IMPR)=329.939 E(VDW )=495.234 E(ELEC)=-20113.298 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=95.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.355 E(kin)=56.850 temperature=3.363 | | Etotal =128.675 grad(E)=0.245 E(BOND)=41.053 E(ANGL)=40.563 | | E(DIHE)=7.541 E(IMPR)=27.781 E(VDW )=60.592 E(ELEC)=114.192 | | E(HARM)=0.000 E(CDIH)=5.030 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 | ------------------------------------------------------------------------------- NBONDS: found 724592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5416.425 E(kin)=6829.867 temperature=404.038 | | Etotal =-12246.292 grad(E)=31.617 E(BOND)=2232.945 E(ANGL)=1934.185 | | E(DIHE)=2887.162 E(IMPR)=326.278 E(VDW )=547.094 E(ELEC)=-20273.743 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=86.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5463.123 E(kin)=6762.384 temperature=400.045 | | Etotal =-12225.507 grad(E)=31.327 E(BOND)=2252.063 E(ANGL)=1901.816 | | E(DIHE)=2881.744 E(IMPR)=328.711 E(VDW )=595.228 E(ELEC)=-20300.042 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=98.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.229 E(kin)=44.901 temperature=2.656 | | Etotal =51.217 grad(E)=0.237 E(BOND)=33.830 E(ANGL)=31.840 | | E(DIHE)=11.273 E(IMPR)=6.848 E(VDW )=43.197 E(ELEC)=41.172 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5318.692 E(kin)=6789.132 temperature=401.628 | | Etotal =-12107.824 grad(E)=31.493 E(BOND)=2269.174 E(ANGL)=1939.703 | | E(DIHE)=2887.173 E(IMPR)=329.530 E(VDW )=528.566 E(ELEC)=-20175.546 | | E(HARM)=0.000 E(CDIH)=16.975 E(NCS )=0.000 E(NOE )=96.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.954 E(kin)=56.430 temperature=3.338 | | Etotal =137.249 grad(E)=0.269 E(BOND)=40.638 E(ANGL)=46.395 | | E(DIHE)=9.747 E(IMPR)=23.032 E(VDW )=72.743 E(ELEC)=130.414 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=7.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5410.594 E(kin)=6773.014 temperature=400.674 | | Etotal =-12183.608 grad(E)=31.476 E(BOND)=2237.789 E(ANGL)=1941.782 | | E(DIHE)=2868.404 E(IMPR)=321.302 E(VDW )=491.465 E(ELEC)=-20146.097 | | E(HARM)=0.000 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=89.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5439.135 E(kin)=6759.305 temperature=399.863 | | Etotal =-12198.440 grad(E)=31.342 E(BOND)=2263.464 E(ANGL)=1933.615 | | E(DIHE)=2879.412 E(IMPR)=316.413 E(VDW )=544.064 E(ELEC)=-20246.457 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=98.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.985 E(kin)=46.743 temperature=2.765 | | Etotal =51.941 grad(E)=0.316 E(BOND)=35.918 E(ANGL)=29.745 | | E(DIHE)=5.479 E(IMPR)=6.018 E(VDW )=38.996 E(ELEC)=47.624 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5348.802 E(kin)=6781.675 temperature=401.187 | | Etotal =-12130.478 grad(E)=31.456 E(BOND)=2267.747 E(ANGL)=1938.181 | | E(DIHE)=2885.232 E(IMPR)=326.251 E(VDW )=532.440 E(ELEC)=-20193.274 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=96.956 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.797 E(kin)=55.689 temperature=3.294 | | Etotal =127.836 grad(E)=0.289 E(BOND)=39.588 E(ANGL)=42.925 | | E(DIHE)=9.490 E(IMPR)=20.956 E(VDW )=66.286 E(ELEC)=119.439 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=7.441 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.02832 0.03904 -0.03432 ang. mom. [amu A/ps] : 129082.62728 -31089.62448 -7567.61614 kin. ener. [Kcal/mol] : 1.18746 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5565.193 E(kin)=6474.404 temperature=383.009 | | Etotal =-12039.597 grad(E)=31.328 E(BOND)=2198.681 E(ANGL)=1996.380 | | E(DIHE)=2868.404 E(IMPR)=449.824 E(VDW )=491.465 E(ELEC)=-20146.097 | | E(HARM)=0.000 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=89.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6197.063 E(kin)=6408.758 temperature=379.126 | | Etotal =-12605.821 grad(E)=30.156 E(BOND)=2154.170 E(ANGL)=1820.746 | | E(DIHE)=2871.132 E(IMPR)=343.583 E(VDW )=491.209 E(ELEC)=-20392.289 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=92.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5978.708 E(kin)=6415.236 temperature=379.509 | | Etotal =-12393.944 grad(E)=30.669 E(BOND)=2191.632 E(ANGL)=1858.903 | | E(DIHE)=2872.136 E(IMPR)=357.477 E(VDW )=475.868 E(ELEC)=-20261.398 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=98.431 | | 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)=183.082 E(kin)=59.833 temperature=3.540 | | Etotal =150.661 grad(E)=0.422 E(BOND)=41.976 E(ANGL)=41.952 | | E(DIHE)=9.876 E(IMPR)=18.655 E(VDW )=23.537 E(ELEC)=66.859 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6283.381 E(kin)=6284.944 temperature=371.801 | | Etotal =-12568.325 grad(E)=30.334 E(BOND)=2165.845 E(ANGL)=1813.639 | | E(DIHE)=2867.035 E(IMPR)=336.597 E(VDW )=616.222 E(ELEC)=-20488.889 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=107.946 | | 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)=-6259.604 E(kin)=6346.683 temperature=375.454 | | Etotal =-12606.287 grad(E)=30.383 E(BOND)=2166.906 E(ANGL)=1789.779 | | E(DIHE)=2876.754 E(IMPR)=328.330 E(VDW )=563.221 E(ELEC)=-20450.315 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=103.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.826 E(kin)=40.473 temperature=2.394 | | Etotal =56.197 grad(E)=0.251 E(BOND)=23.673 E(ANGL)=36.177 | | E(DIHE)=6.937 E(IMPR)=12.267 E(VDW )=41.390 E(ELEC)=64.433 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6119.156 E(kin)=6380.959 temperature=377.481 | | Etotal =-12500.116 grad(E)=30.526 E(BOND)=2179.269 E(ANGL)=1824.341 | | E(DIHE)=2874.445 E(IMPR)=342.903 E(VDW )=519.545 E(ELEC)=-20355.857 | | E(HARM)=0.000 E(CDIH)=14.140 E(NCS )=0.000 E(NOE )=101.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.623 E(kin)=61.513 temperature=3.639 | | Etotal =155.566 grad(E)=0.375 E(BOND)=36.250 E(ANGL)=52.239 | | E(DIHE)=8.841 E(IMPR)=21.486 E(VDW )=55.147 E(ELEC)=115.036 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6392.974 E(kin)=6288.876 temperature=372.034 | | Etotal =-12681.850 grad(E)=30.462 E(BOND)=2198.509 E(ANGL)=1866.862 | | E(DIHE)=2873.261 E(IMPR)=317.516 E(VDW )=545.049 E(ELEC)=-20590.577 | | E(HARM)=0.000 E(CDIH)=20.445 E(NCS )=0.000 E(NOE )=87.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6303.679 E(kin)=6353.039 temperature=375.830 | | Etotal =-12656.718 grad(E)=30.323 E(BOND)=2171.044 E(ANGL)=1800.185 | | E(DIHE)=2886.954 E(IMPR)=316.480 E(VDW )=587.568 E(ELEC)=-20535.164 | | E(HARM)=0.000 E(CDIH)=17.655 E(NCS )=0.000 E(NOE )=98.560 | | 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)=35.887 E(kin)=33.791 temperature=1.999 | | Etotal =53.534 grad(E)=0.134 E(BOND)=24.596 E(ANGL)=24.988 | | E(DIHE)=11.835 E(IMPR)=10.087 E(VDW )=22.642 E(ELEC)=32.860 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=7.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6180.664 E(kin)=6371.653 temperature=376.931 | | Etotal =-12552.317 grad(E)=30.458 E(BOND)=2176.527 E(ANGL)=1816.289 | | E(DIHE)=2878.615 E(IMPR)=334.095 E(VDW )=542.219 E(ELEC)=-20415.626 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=100.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.628 E(kin)=55.465 temperature=3.281 | | Etotal =150.130 grad(E)=0.330 E(BOND)=33.056 E(ANGL)=46.445 | | E(DIHE)=11.557 E(IMPR)=22.290 E(VDW )=56.803 E(ELEC)=127.777 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6484.934 E(kin)=6383.930 temperature=377.657 | | Etotal =-12868.863 grad(E)=29.827 E(BOND)=2162.986 E(ANGL)=1725.046 | | E(DIHE)=2904.350 E(IMPR)=294.090 E(VDW )=568.873 E(ELEC)=-20631.330 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=93.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6415.337 E(kin)=6351.920 temperature=375.763 | | Etotal =-12767.257 grad(E)=30.201 E(BOND)=2153.553 E(ANGL)=1776.541 | | E(DIHE)=2897.748 E(IMPR)=318.177 E(VDW )=592.973 E(ELEC)=-20614.131 | | E(HARM)=0.000 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=93.043 | | 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)=24.220 E(kin)=34.216 temperature=2.024 | | Etotal =46.145 grad(E)=0.200 E(BOND)=23.448 E(ANGL)=28.708 | | E(DIHE)=10.955 E(IMPR)=13.138 E(VDW )=19.508 E(ELEC)=19.841 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=4.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6239.332 E(kin)=6366.720 temperature=376.639 | | Etotal =-12606.052 grad(E)=30.394 E(BOND)=2170.784 E(ANGL)=1806.352 | | E(DIHE)=2883.398 E(IMPR)=330.116 E(VDW )=554.908 E(ELEC)=-20465.252 | | E(HARM)=0.000 E(CDIH)=15.193 E(NCS )=0.000 E(NOE )=98.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.655 E(kin)=51.701 temperature=3.059 | | Etotal =161.552 grad(E)=0.323 E(BOND)=32.495 E(ANGL)=46.044 | | E(DIHE)=14.100 E(IMPR)=21.524 E(VDW )=54.755 E(ELEC)=140.470 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=7.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.00111 -0.01077 -0.03151 ang. mom. [amu A/ps] :-154915.38513 64382.17064 131184.28628 kin. ener. [Kcal/mol] : 0.37621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6898.489 E(kin)=5840.211 temperature=345.492 | | Etotal =-12738.700 grad(E)=29.740 E(BOND)=2125.771 E(ANGL)=1774.788 | | E(DIHE)=2904.350 E(IMPR)=411.726 E(VDW )=568.873 E(ELEC)=-20631.330 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=93.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7168.010 E(kin)=5874.490 temperature=347.520 | | Etotal =-13042.500 grad(E)=29.290 E(BOND)=2089.225 E(ANGL)=1701.135 | | E(DIHE)=2897.807 E(IMPR)=308.888 E(VDW )=558.387 E(ELEC)=-20704.511 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=92.298 | | 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)=-7086.487 E(kin)=5949.344 temperature=351.948 | | Etotal =-13035.831 grad(E)=29.304 E(BOND)=2066.956 E(ANGL)=1697.745 | | E(DIHE)=2897.223 E(IMPR)=329.718 E(VDW )=590.835 E(ELEC)=-20725.657 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=93.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.154 E(kin)=57.554 temperature=3.405 | | Etotal =96.272 grad(E)=0.174 E(BOND)=30.904 E(ANGL)=30.046 | | E(DIHE)=9.884 E(IMPR)=20.119 E(VDW )=28.556 E(ELEC)=46.657 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7267.238 E(kin)=5866.219 temperature=347.031 | | Etotal =-13133.457 grad(E)=29.162 E(BOND)=2072.951 E(ANGL)=1662.335 | | E(DIHE)=2867.992 E(IMPR)=323.996 E(VDW )=573.399 E(ELEC)=-20763.727 | | E(HARM)=0.000 E(CDIH)=14.843 E(NCS )=0.000 E(NOE )=114.755 | | 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)=-7248.203 E(kin)=5928.489 temperature=350.714 | | Etotal =-13176.692 grad(E)=29.068 E(BOND)=2042.642 E(ANGL)=1666.671 | | E(DIHE)=2889.334 E(IMPR)=298.833 E(VDW )=586.028 E(ELEC)=-20774.864 | | E(HARM)=0.000 E(CDIH)=16.213 E(NCS )=0.000 E(NOE )=98.452 | | 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)=37.640 E(kin)=42.046 temperature=2.487 | | Etotal =41.479 grad(E)=0.119 E(BOND)=32.207 E(ANGL)=20.004 | | E(DIHE)=7.000 E(IMPR)=12.914 E(VDW )=27.898 E(ELEC)=39.034 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=7.748 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7167.345 E(kin)=5938.916 temperature=351.331 | | Etotal =-13106.261 grad(E)=29.186 E(BOND)=2054.799 E(ANGL)=1682.208 | | E(DIHE)=2893.278 E(IMPR)=314.276 E(VDW )=588.431 E(ELEC)=-20750.261 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=95.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.494 E(kin)=51.468 temperature=3.045 | | Etotal =102.249 grad(E)=0.190 E(BOND)=33.823 E(ANGL)=29.881 | | E(DIHE)=9.429 E(IMPR)=22.896 E(VDW )=28.331 E(ELEC)=49.554 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=7.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7337.980 E(kin)=5972.490 temperature=353.317 | | Etotal =-13310.470 grad(E)=28.839 E(BOND)=1991.868 E(ANGL)=1690.844 | | E(DIHE)=2873.795 E(IMPR)=309.472 E(VDW )=626.200 E(ELEC)=-20919.553 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=104.305 | | 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)=-7289.770 E(kin)=5927.955 temperature=350.683 | | Etotal =-13217.726 grad(E)=28.987 E(BOND)=2038.021 E(ANGL)=1672.061 | | E(DIHE)=2875.200 E(IMPR)=312.099 E(VDW )=629.767 E(ELEC)=-20866.229 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=105.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.640 E(kin)=29.850 temperature=1.766 | | Etotal =38.662 grad(E)=0.130 E(BOND)=31.554 E(ANGL)=23.883 | | E(DIHE)=5.744 E(IMPR)=10.882 E(VDW )=29.489 E(ELEC)=45.603 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=8.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7208.153 E(kin)=5935.263 temperature=351.115 | | Etotal =-13143.416 grad(E)=29.120 E(BOND)=2049.206 E(ANGL)=1678.826 | | E(DIHE)=2887.252 E(IMPR)=313.550 E(VDW )=602.210 E(ELEC)=-20788.917 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=99.152 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.949 E(kin)=45.713 temperature=2.704 | | Etotal =101.139 grad(E)=0.196 E(BOND)=34.016 E(ANGL)=28.430 | | E(DIHE)=11.954 E(IMPR)=19.749 E(VDW )=34.708 E(ELEC)=72.930 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=9.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7315.668 E(kin)=5947.237 temperature=351.823 | | Etotal =-13262.905 grad(E)=28.973 E(BOND)=2071.619 E(ANGL)=1662.120 | | E(DIHE)=2865.416 E(IMPR)=308.908 E(VDW )=667.594 E(ELEC)=-20928.442 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=78.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7333.418 E(kin)=5913.689 temperature=349.839 | | Etotal =-13247.108 grad(E)=28.927 E(BOND)=2032.354 E(ANGL)=1664.391 | | E(DIHE)=2867.192 E(IMPR)=325.113 E(VDW )=638.223 E(ELEC)=-20879.390 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=90.464 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.434 E(kin)=26.458 temperature=1.565 | | Etotal =26.697 grad(E)=0.133 E(BOND)=24.887 E(ANGL)=27.299 | | E(DIHE)=5.400 E(IMPR)=13.425 E(VDW )=21.224 E(ELEC)=16.980 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=9.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7239.470 E(kin)=5929.869 temperature=350.796 | | Etotal =-13169.339 grad(E)=29.071 E(BOND)=2044.993 E(ANGL)=1675.217 | | E(DIHE)=2882.237 E(IMPR)=316.441 E(VDW )=611.213 E(ELEC)=-20811.535 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=96.980 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.760 E(kin)=42.773 temperature=2.530 | | Etotal =99.328 grad(E)=0.201 E(BOND)=32.801 E(ANGL)=28.837 | | E(DIHE)=13.781 E(IMPR)=19.043 E(VDW )=35.486 E(ELEC)=74.806 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=9.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.01505 0.01806 0.05599 ang. mom. [amu A/ps] : -60310.13987 303217.48511 141677.12813 kin. ener. [Kcal/mol] : 1.24952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7722.002 E(kin)=5404.911 temperature=319.741 | | Etotal =-13126.913 grad(E)=28.987 E(BOND)=2036.474 E(ANGL)=1709.693 | | E(DIHE)=2865.416 E(IMPR)=432.471 E(VDW )=667.594 E(ELEC)=-20928.442 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=78.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8123.463 E(kin)=5486.936 temperature=324.593 | | Etotal =-13610.399 grad(E)=27.987 E(BOND)=1996.318 E(ANGL)=1546.064 | | E(DIHE)=2885.239 E(IMPR)=313.105 E(VDW )=659.288 E(ELEC)=-21119.075 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=97.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7984.019 E(kin)=5543.469 temperature=327.938 | | Etotal =-13527.488 grad(E)=28.286 E(BOND)=1975.182 E(ANGL)=1586.678 | | E(DIHE)=2873.648 E(IMPR)=320.546 E(VDW )=622.289 E(ELEC)=-21012.094 | | E(HARM)=0.000 E(CDIH)=15.371 E(NCS )=0.000 E(NOE )=90.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.359 E(kin)=56.136 temperature=3.321 | | Etotal =130.888 grad(E)=0.301 E(BOND)=37.855 E(ANGL)=39.156 | | E(DIHE)=6.654 E(IMPR)=25.774 E(VDW )=40.312 E(ELEC)=64.039 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=9.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8218.609 E(kin)=5527.473 temperature=326.991 | | Etotal =-13746.082 grad(E)=27.626 E(BOND)=1937.904 E(ANGL)=1521.508 | | E(DIHE)=2882.179 E(IMPR)=301.432 E(VDW )=659.035 E(ELEC)=-21169.448 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=106.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8168.955 E(kin)=5506.338 temperature=325.741 | | Etotal =-13675.294 grad(E)=28.072 E(BOND)=1953.443 E(ANGL)=1538.698 | | E(DIHE)=2894.067 E(IMPR)=298.280 E(VDW )=676.552 E(ELEC)=-21149.177 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=99.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.204 E(kin)=28.446 temperature=1.683 | | Etotal =42.860 grad(E)=0.204 E(BOND)=26.339 E(ANGL)=26.087 | | E(DIHE)=7.751 E(IMPR)=8.236 E(VDW )=16.028 E(ELEC)=34.480 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=7.950 | | 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)=-8076.487 E(kin)=5524.904 temperature=326.839 | | Etotal =-13601.391 grad(E)=28.179 E(BOND)=1964.312 E(ANGL)=1562.688 | | E(DIHE)=2883.858 E(IMPR)=309.413 E(VDW )=649.421 E(ELEC)=-21080.636 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=94.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.441 E(kin)=48.217 temperature=2.852 | | Etotal =122.254 grad(E)=0.278 E(BOND)=34.373 E(ANGL)=41.017 | | E(DIHE)=12.506 E(IMPR)=22.136 E(VDW )=40.953 E(ELEC)=85.691 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8348.461 E(kin)=5521.855 temperature=326.659 | | Etotal =-13870.315 grad(E)=27.800 E(BOND)=1951.155 E(ANGL)=1536.581 | | E(DIHE)=2909.057 E(IMPR)=276.042 E(VDW )=697.255 E(ELEC)=-21334.164 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=86.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8314.464 E(kin)=5510.704 temperature=325.999 | | Etotal =-13825.168 grad(E)=27.916 E(BOND)=1940.809 E(ANGL)=1546.991 | | E(DIHE)=2886.594 E(IMPR)=292.089 E(VDW )=658.806 E(ELEC)=-21255.530 | | E(HARM)=0.000 E(CDIH)=13.683 E(NCS )=0.000 E(NOE )=91.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.876 E(kin)=39.712 temperature=2.349 | | Etotal =53.218 grad(E)=0.297 E(BOND)=27.090 E(ANGL)=29.980 | | E(DIHE)=8.590 E(IMPR)=10.050 E(VDW )=43.359 E(ELEC)=67.657 | | E(HARM)=0.000 E(CDIH)=3.009 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 150 steps ----------------------------- | E(kin)+E(total)=-8155.813 E(kin)=5520.170 temperature=326.559 | | Etotal =-13675.983 grad(E)=28.091 E(BOND)=1956.478 E(ANGL)=1557.456 | | E(DIHE)=2884.770 E(IMPR)=303.638 E(VDW )=652.549 E(ELEC)=-21138.934 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=93.771 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.035 E(kin)=46.048 temperature=2.724 | | Etotal =148.446 grad(E)=0.311 E(BOND)=33.986 E(ANGL)=38.418 | | E(DIHE)=11.425 E(IMPR)=20.665 E(VDW )=42.004 E(ELEC)=114.971 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=9.290 | | 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 733891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8304.308 E(kin)=5513.101 temperature=326.141 | | Etotal =-13817.409 grad(E)=27.861 E(BOND)=1947.045 E(ANGL)=1564.744 | | E(DIHE)=2885.254 E(IMPR)=304.274 E(VDW )=657.460 E(ELEC)=-21282.325 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=95.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8356.980 E(kin)=5487.926 temperature=324.652 | | Etotal =-13844.906 grad(E)=27.850 E(BOND)=1933.704 E(ANGL)=1543.705 | | E(DIHE)=2891.443 E(IMPR)=293.968 E(VDW )=708.493 E(ELEC)=-21321.542 | | E(HARM)=0.000 E(CDIH)=11.007 E(NCS )=0.000 E(NOE )=94.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.572 E(kin)=28.110 temperature=1.663 | | Etotal =41.809 grad(E)=0.136 E(BOND)=29.946 E(ANGL)=23.366 | | E(DIHE)=8.818 E(IMPR)=11.309 E(VDW )=19.639 E(ELEC)=49.434 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=9.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8206.105 E(kin)=5512.109 temperature=326.082 | | Etotal =-13718.214 grad(E)=28.031 E(BOND)=1950.784 E(ANGL)=1554.018 | | E(DIHE)=2886.438 E(IMPR)=301.221 E(VDW )=666.535 E(ELEC)=-21184.586 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=93.908 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.250 E(kin)=44.528 temperature=2.634 | | Etotal =149.380 grad(E)=0.296 E(BOND)=34.464 E(ANGL)=35.762 | | E(DIHE)=11.211 E(IMPR)=19.230 E(VDW )=44.794 E(ELEC)=129.526 | | E(HARM)=0.000 E(CDIH)=3.397 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.02195 0.02248 0.00826 ang. mom. [amu A/ps] : 1555.06971 -6788.70820 44993.52984 kin. ener. [Kcal/mol] : 0.35767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8633.389 E(kin)=5052.228 temperature=298.877 | | Etotal =-13685.617 grad(E)=27.974 E(BOND)=1913.276 E(ANGL)=1611.391 | | E(DIHE)=2885.254 E(IMPR)=423.189 E(VDW )=657.460 E(ELEC)=-21282.325 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=95.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9159.586 E(kin)=5102.857 temperature=301.872 | | Etotal =-14262.443 grad(E)=27.037 E(BOND)=1811.431 E(ANGL)=1503.350 | | E(DIHE)=2866.648 E(IMPR)=287.316 E(VDW )=662.719 E(ELEC)=-21498.694 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=95.912 | | 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)=-8943.761 E(kin)=5136.799 temperature=303.880 | | Etotal =-14080.560 grad(E)=27.262 E(BOND)=1870.231 E(ANGL)=1496.343 | | E(DIHE)=2881.516 E(IMPR)=304.343 E(VDW )=708.875 E(ELEC)=-21456.121 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=101.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.081 E(kin)=31.445 temperature=1.860 | | Etotal =139.552 grad(E)=0.227 E(BOND)=30.733 E(ANGL)=28.727 | | E(DIHE)=9.820 E(IMPR)=35.193 E(VDW )=25.697 E(ELEC)=75.472 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9242.741 E(kin)=5111.308 temperature=302.372 | | Etotal =-14354.049 grad(E)=26.756 E(BOND)=1815.898 E(ANGL)=1421.601 | | E(DIHE)=2881.448 E(IMPR)=290.519 E(VDW )=754.605 E(ELEC)=-21632.942 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=100.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9219.327 E(kin)=5081.138 temperature=300.587 | | Etotal =-14300.466 grad(E)=26.909 E(BOND)=1846.247 E(ANGL)=1459.809 | | E(DIHE)=2873.061 E(IMPR)=286.063 E(VDW )=703.651 E(ELEC)=-21576.501 | | E(HARM)=0.000 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=94.193 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.113 E(kin)=23.908 temperature=1.414 | | Etotal =28.766 grad(E)=0.124 E(BOND)=24.190 E(ANGL)=26.509 | | E(DIHE)=10.232 E(IMPR)=5.930 E(VDW )=43.452 E(ELEC)=48.978 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=5.829 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9081.544 E(kin)=5108.969 temperature=302.234 | | Etotal =-14190.513 grad(E)=27.086 E(BOND)=1858.239 E(ANGL)=1478.076 | | E(DIHE)=2877.288 E(IMPR)=295.203 E(VDW )=706.263 E(ELEC)=-21516.311 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=98.065 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.131 E(kin)=39.430 temperature=2.333 | | Etotal =149.133 grad(E)=0.254 E(BOND)=30.144 E(ANGL)=33.131 | | E(DIHE)=10.883 E(IMPR)=26.840 E(VDW )=35.791 E(ELEC)=87.580 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9349.277 E(kin)=5069.359 temperature=299.890 | | Etotal =-14418.636 grad(E)=26.720 E(BOND)=1838.136 E(ANGL)=1445.412 | | E(DIHE)=2880.855 E(IMPR)=289.884 E(VDW )=771.129 E(ELEC)=-21762.958 | | E(HARM)=0.000 E(CDIH)=19.048 E(NCS )=0.000 E(NOE )=99.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9325.664 E(kin)=5083.417 temperature=300.722 | | Etotal =-14409.081 grad(E)=26.780 E(BOND)=1836.545 E(ANGL)=1450.011 | | E(DIHE)=2890.419 E(IMPR)=272.460 E(VDW )=752.439 E(ELEC)=-21718.443 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=95.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.196 E(kin)=25.167 temperature=1.489 | | Etotal =26.527 grad(E)=0.102 E(BOND)=20.797 E(ANGL)=18.459 | | E(DIHE)=11.758 E(IMPR)=8.026 E(VDW )=10.460 E(ELEC)=23.427 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=5.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9162.918 E(kin)=5100.451 temperature=301.730 | | Etotal =-14263.369 grad(E)=26.984 E(BOND)=1851.008 E(ANGL)=1468.721 | | E(DIHE)=2881.665 E(IMPR)=287.622 E(VDW )=721.655 E(ELEC)=-21583.688 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=97.234 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.920 E(kin)=37.319 temperature=2.208 | | Etotal =160.243 grad(E)=0.259 E(BOND)=29.232 E(ANGL)=31.944 | | E(DIHE)=12.781 E(IMPR)=24.833 E(VDW )=36.937 E(ELEC)=119.900 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=6.711 | | 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 739784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9438.740 E(kin)=5043.267 temperature=298.347 | | Etotal =-14482.007 grad(E)=26.562 E(BOND)=1833.888 E(ANGL)=1459.625 | | E(DIHE)=2869.913 E(IMPR)=285.878 E(VDW )=815.698 E(ELEC)=-21857.180 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=101.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9354.356 E(kin)=5080.959 temperature=300.577 | | Etotal =-14435.315 grad(E)=26.722 E(BOND)=1832.096 E(ANGL)=1434.509 | | E(DIHE)=2882.110 E(IMPR)=288.158 E(VDW )=809.987 E(ELEC)=-21787.421 | | E(HARM)=0.000 E(CDIH)=12.691 E(NCS )=0.000 E(NOE )=92.554 | | 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)=44.751 E(kin)=39.576 temperature=2.341 | | Etotal =61.993 grad(E)=0.190 E(BOND)=30.921 E(ANGL)=25.771 | | E(DIHE)=7.449 E(IMPR)=11.542 E(VDW )=39.208 E(ELEC)=63.285 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9210.777 E(kin)=5095.578 temperature=301.441 | | Etotal =-14306.356 grad(E)=26.918 E(BOND)=1846.280 E(ANGL)=1460.168 | | E(DIHE)=2881.776 E(IMPR)=287.756 E(VDW )=743.738 E(ELEC)=-21634.621 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=96.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.239 E(kin)=38.824 temperature=2.297 | | Etotal =160.507 grad(E)=0.269 E(BOND)=30.773 E(ANGL)=33.923 | | E(DIHE)=11.680 E(IMPR)=22.268 E(VDW )=53.577 E(ELEC)=139.878 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.01881 0.00195 0.00109 ang. mom. [amu A/ps] : 61104.96836 -38382.77133 101306.65532 kin. ener. [Kcal/mol] : 0.12159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9726.934 E(kin)=4643.349 temperature=274.689 | | Etotal =-14370.284 grad(E)=26.825 E(BOND)=1804.224 E(ANGL)=1505.238 | | E(DIHE)=2869.913 E(IMPR)=381.653 E(VDW )=815.698 E(ELEC)=-21857.180 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=101.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10196.641 E(kin)=4692.368 temperature=277.589 | | Etotal =-14889.009 grad(E)=25.701 E(BOND)=1715.065 E(ANGL)=1352.496 | | E(DIHE)=2886.340 E(IMPR)=277.162 E(VDW )=760.828 E(ELEC)=-21989.584 | | E(HARM)=0.000 E(CDIH)=14.035 E(NCS )=0.000 E(NOE )=94.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10036.125 E(kin)=4706.531 temperature=278.426 | | Etotal =-14742.656 grad(E)=26.102 E(BOND)=1755.368 E(ANGL)=1359.615 | | E(DIHE)=2886.656 E(IMPR)=284.908 E(VDW )=766.897 E(ELEC)=-21901.328 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=91.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.237 E(kin)=42.916 temperature=2.539 | | Etotal =124.092 grad(E)=0.236 E(BOND)=35.993 E(ANGL)=38.637 | | E(DIHE)=7.182 E(IMPR)=17.122 E(VDW )=23.676 E(ELEC)=70.153 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=4.899 | | 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 741448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10324.455 E(kin)=4662.721 temperature=275.835 | | Etotal =-14987.175 grad(E)=25.380 E(BOND)=1725.891 E(ANGL)=1319.341 | | E(DIHE)=2893.426 E(IMPR)=261.605 E(VDW )=907.324 E(ELEC)=-22214.913 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=103.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10244.456 E(kin)=4663.060 temperature=275.855 | | Etotal =-14907.516 grad(E)=25.809 E(BOND)=1740.947 E(ANGL)=1332.374 | | E(DIHE)=2895.880 E(IMPR)=273.542 E(VDW )=847.808 E(ELEC)=-22109.792 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=98.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.492 E(kin)=30.086 temperature=1.780 | | Etotal =49.548 grad(E)=0.201 E(BOND)=36.278 E(ANGL)=22.517 | | E(DIHE)=9.220 E(IMPR)=10.031 E(VDW )=47.910 E(ELEC)=83.379 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10140.290 E(kin)=4684.796 temperature=277.141 | | Etotal =-14825.086 grad(E)=25.955 E(BOND)=1748.158 E(ANGL)=1345.995 | | E(DIHE)=2891.268 E(IMPR)=279.225 E(VDW )=807.353 E(ELEC)=-22005.560 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=94.983 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.883 E(kin)=42.964 temperature=2.542 | | Etotal =125.386 grad(E)=0.264 E(BOND)=36.848 E(ANGL)=34.430 | | E(DIHE)=9.464 E(IMPR)=15.139 E(VDW )=55.359 E(ELEC)=129.619 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10440.701 E(kin)=4710.367 temperature=278.653 | | Etotal =-15151.068 grad(E)=25.314 E(BOND)=1670.022 E(ANGL)=1324.564 | | E(DIHE)=2850.302 E(IMPR)=267.766 E(VDW )=928.024 E(ELEC)=-22314.233 | | E(HARM)=0.000 E(CDIH)=13.183 E(NCS )=0.000 E(NOE )=109.305 | | 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)=-10348.428 E(kin)=4664.453 temperature=275.937 | | Etotal =-15012.881 grad(E)=25.692 E(BOND)=1733.464 E(ANGL)=1338.518 | | E(DIHE)=2876.023 E(IMPR)=271.546 E(VDW )=956.599 E(ELEC)=-22297.289 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=96.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.159 E(kin)=30.003 temperature=1.775 | | Etotal =58.148 grad(E)=0.282 E(BOND)=33.975 E(ANGL)=21.083 | | E(DIHE)=15.509 E(IMPR)=13.794 E(VDW )=38.851 E(ELEC)=60.315 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10209.670 E(kin)=4678.015 temperature=276.739 | | Etotal =-14887.684 grad(E)=25.867 E(BOND)=1743.260 E(ANGL)=1343.503 | | E(DIHE)=2886.186 E(IMPR)=276.665 E(VDW )=857.102 E(ELEC)=-22102.803 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=95.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.660 E(kin)=40.282 temperature=2.383 | | Etotal =139.446 grad(E)=0.297 E(BOND)=36.577 E(ANGL)=30.837 | | E(DIHE)=13.839 E(IMPR)=15.143 E(VDW )=86.580 E(ELEC)=176.991 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10429.933 E(kin)=4667.825 temperature=276.137 | | Etotal =-15097.758 grad(E)=25.747 E(BOND)=1712.756 E(ANGL)=1309.785 | | E(DIHE)=2895.890 E(IMPR)=262.985 E(VDW )=887.565 E(ELEC)=-22281.666 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=105.797 | | 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)=-10436.327 E(kin)=4647.079 temperature=274.909 | | Etotal =-15083.406 grad(E)=25.596 E(BOND)=1717.269 E(ANGL)=1321.999 | | E(DIHE)=2878.956 E(IMPR)=274.412 E(VDW )=886.544 E(ELEC)=-22274.902 | | E(HARM)=0.000 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=103.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.984 E(kin)=24.360 temperature=1.441 | | Etotal =26.743 grad(E)=0.235 E(BOND)=30.317 E(ANGL)=19.293 | | E(DIHE)=11.954 E(IMPR)=12.252 E(VDW )=30.153 E(ELEC)=34.567 | | E(HARM)=0.000 E(CDIH)=2.110 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10266.334 E(kin)=4670.281 temperature=276.282 | | Etotal =-14936.615 grad(E)=25.800 E(BOND)=1736.762 E(ANGL)=1338.127 | | E(DIHE)=2884.379 E(IMPR)=276.102 E(VDW )=864.462 E(ELEC)=-22145.828 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=97.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.667 E(kin)=39.303 temperature=2.325 | | Etotal =148.139 grad(E)=0.306 E(BOND)=36.876 E(ANGL)=29.882 | | E(DIHE)=13.754 E(IMPR)=14.508 E(VDW )=77.537 E(ELEC)=171.308 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=8.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.02857 -0.00421 -0.00955 ang. mom. [amu A/ps] :-117643.71497-105390.60671 -61198.62136 kin. ener. [Kcal/mol] : 0.31347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10746.694 E(kin)=4255.586 temperature=251.750 | | Etotal =-15002.280 grad(E)=26.119 E(BOND)=1686.088 E(ANGL)=1350.701 | | E(DIHE)=2895.890 E(IMPR)=344.215 E(VDW )=887.565 E(ELEC)=-22281.666 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=105.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11208.893 E(kin)=4267.367 temperature=252.447 | | Etotal =-15476.260 grad(E)=24.894 E(BOND)=1610.115 E(ANGL)=1256.943 | | E(DIHE)=2847.464 E(IMPR)=249.859 E(VDW )=906.145 E(ELEC)=-22458.008 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=99.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11056.967 E(kin)=4282.397 temperature=253.336 | | Etotal =-15339.363 grad(E)=25.141 E(BOND)=1677.333 E(ANGL)=1242.738 | | E(DIHE)=2882.046 E(IMPR)=270.281 E(VDW )=849.013 E(ELEC)=-22367.459 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=98.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.876 E(kin)=45.105 temperature=2.668 | | Etotal =117.576 grad(E)=0.282 E(BOND)=28.878 E(ANGL)=25.195 | | E(DIHE)=14.204 E(IMPR)=16.079 E(VDW )=32.576 E(ELEC)=45.413 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11389.487 E(kin)=4233.499 temperature=250.443 | | Etotal =-15622.986 grad(E)=24.632 E(BOND)=1671.999 E(ANGL)=1190.332 | | E(DIHE)=2867.412 E(IMPR)=258.757 E(VDW )=960.357 E(ELEC)=-22691.097 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=107.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11311.463 E(kin)=4247.202 temperature=251.254 | | Etotal =-15558.664 grad(E)=24.780 E(BOND)=1651.883 E(ANGL)=1221.332 | | E(DIHE)=2862.881 E(IMPR)=256.555 E(VDW )=943.001 E(ELEC)=-22603.080 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=96.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.906 E(kin)=26.763 temperature=1.583 | | Etotal =58.301 grad(E)=0.171 E(BOND)=25.353 E(ANGL)=22.468 | | E(DIHE)=7.424 E(IMPR)=10.455 E(VDW )=14.390 E(ELEC)=70.720 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11184.215 E(kin)=4264.799 temperature=252.295 | | Etotal =-15449.014 grad(E)=24.961 E(BOND)=1664.608 E(ANGL)=1232.035 | | E(DIHE)=2872.463 E(IMPR)=263.418 E(VDW )=896.007 E(ELEC)=-22485.269 | | E(HARM)=0.000 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=97.144 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.243 E(kin)=41.049 temperature=2.428 | | Etotal =143.648 grad(E)=0.295 E(BOND)=30.005 E(ANGL)=26.160 | | E(DIHE)=14.841 E(IMPR)=15.200 E(VDW )=53.316 E(ELEC)=131.951 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11413.589 E(kin)=4235.034 temperature=250.534 | | Etotal =-15648.623 grad(E)=24.542 E(BOND)=1622.106 E(ANGL)=1239.514 | | E(DIHE)=2887.648 E(IMPR)=240.620 E(VDW )=972.046 E(ELEC)=-22710.783 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=88.903 | | 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)=-11402.873 E(kin)=4228.956 temperature=250.174 | | Etotal =-15631.830 grad(E)=24.647 E(BOND)=1645.089 E(ANGL)=1214.153 | | E(DIHE)=2877.470 E(IMPR)=251.747 E(VDW )=952.553 E(ELEC)=-22685.255 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=99.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.449 E(kin)=20.445 temperature=1.210 | | Etotal =21.392 grad(E)=0.098 E(BOND)=23.118 E(ANGL)=15.119 | | E(DIHE)=8.248 E(IMPR)=7.052 E(VDW )=15.468 E(ELEC)=26.510 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=9.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11257.101 E(kin)=4252.852 temperature=251.588 | | Etotal =-15509.952 grad(E)=24.856 E(BOND)=1658.102 E(ANGL)=1226.074 | | E(DIHE)=2874.132 E(IMPR)=259.527 E(VDW )=914.856 E(ELEC)=-22551.931 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=97.825 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.869 E(kin)=39.347 temperature=2.328 | | Etotal =146.069 grad(E)=0.288 E(BOND)=29.377 E(ANGL)=24.566 | | E(DIHE)=13.232 E(IMPR)=14.173 E(VDW )=51.820 E(ELEC)=143.977 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11448.040 E(kin)=4227.504 temperature=250.088 | | Etotal =-15675.545 grad(E)=24.524 E(BOND)=1629.420 E(ANGL)=1199.706 | | E(DIHE)=2866.275 E(IMPR)=263.729 E(VDW )=987.668 E(ELEC)=-22719.095 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=87.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11439.004 E(kin)=4230.234 temperature=250.250 | | Etotal =-15669.238 grad(E)=24.587 E(BOND)=1641.881 E(ANGL)=1204.302 | | E(DIHE)=2874.938 E(IMPR)=260.726 E(VDW )=978.038 E(ELEC)=-22734.581 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=93.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.731 E(kin)=26.535 temperature=1.570 | | Etotal =28.423 grad(E)=0.091 E(BOND)=20.891 E(ANGL)=20.360 | | E(DIHE)=8.100 E(IMPR)=10.910 E(VDW )=19.555 E(ELEC)=19.766 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11302.577 E(kin)=4247.197 temperature=251.253 | | Etotal =-15549.774 grad(E)=24.789 E(BOND)=1654.047 E(ANGL)=1220.631 | | E(DIHE)=2874.334 E(IMPR)=259.827 E(VDW )=930.651 E(ELEC)=-22597.594 | | E(HARM)=0.000 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=96.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.660 E(kin)=37.856 temperature=2.239 | | Etotal =144.780 grad(E)=0.279 E(BOND)=28.385 E(ANGL)=25.400 | | E(DIHE)=12.159 E(IMPR)=13.442 E(VDW )=53.461 E(ELEC)=147.986 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.03303 0.03271 0.00098 ang. mom. [amu A/ps] : 59182.24954-177455.45836 -91674.41718 kin. ener. [Kcal/mol] : 0.73240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11740.731 E(kin)=3836.148 temperature=226.937 | | Etotal =-15576.879 grad(E)=25.111 E(BOND)=1604.682 E(ANGL)=1238.565 | | E(DIHE)=2866.275 E(IMPR)=348.275 E(VDW )=987.668 E(ELEC)=-22719.095 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=87.562 | | 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 753080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12261.373 E(kin)=3859.535 temperature=228.320 | | Etotal =-16120.908 grad(E)=23.982 E(BOND)=1522.879 E(ANGL)=1111.935 | | E(DIHE)=2890.595 E(IMPR)=232.827 E(VDW )=991.807 E(ELEC)=-22972.552 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=96.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12060.048 E(kin)=3868.100 temperature=228.827 | | Etotal =-15928.149 grad(E)=24.127 E(BOND)=1563.830 E(ANGL)=1139.906 | | E(DIHE)=2876.927 E(IMPR)=257.252 E(VDW )=1011.085 E(ELEC)=-22880.750 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=94.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.648 E(kin)=35.169 temperature=2.080 | | Etotal =125.790 grad(E)=0.328 E(BOND)=25.211 E(ANGL)=27.691 | | E(DIHE)=6.635 E(IMPR)=17.460 E(VDW )=13.589 E(ELEC)=92.437 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=6.567 | | 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 754438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12395.582 E(kin)=3857.299 temperature=228.188 | | Etotal =-16252.881 grad(E)=23.438 E(BOND)=1530.374 E(ANGL)=1081.455 | | E(DIHE)=2872.020 E(IMPR)=230.207 E(VDW )=1114.895 E(ELEC)=-23189.081 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=95.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12339.589 E(kin)=3818.616 temperature=225.900 | | Etotal =-16158.205 grad(E)=23.703 E(BOND)=1531.881 E(ANGL)=1106.041 | | E(DIHE)=2880.101 E(IMPR)=243.233 E(VDW )=1013.923 E(ELEC)=-23037.886 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=92.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.345 E(kin)=27.154 temperature=1.606 | | Etotal =42.700 grad(E)=0.207 E(BOND)=16.545 E(ANGL)=16.494 | | E(DIHE)=4.782 E(IMPR)=9.033 E(VDW )=41.442 E(ELEC)=72.094 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12199.818 E(kin)=3843.358 temperature=227.363 | | Etotal =-16043.177 grad(E)=23.915 E(BOND)=1547.855 E(ANGL)=1122.974 | | E(DIHE)=2878.514 E(IMPR)=250.242 E(VDW )=1012.504 E(ELEC)=-22959.318 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=93.307 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.141 E(kin)=39.991 temperature=2.366 | | Etotal =148.508 grad(E)=0.346 E(BOND)=26.643 E(ANGL)=28.392 | | E(DIHE)=5.997 E(IMPR)=15.568 E(VDW )=30.872 E(ELEC)=114.211 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12406.064 E(kin)=3792.768 temperature=224.370 | | Etotal =-16198.832 grad(E)=23.664 E(BOND)=1560.382 E(ANGL)=1126.432 | | E(DIHE)=2863.470 E(IMPR)=239.528 E(VDW )=1066.841 E(ELEC)=-23152.563 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=84.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12420.232 E(kin)=3803.741 temperature=225.020 | | Etotal =-16223.972 grad(E)=23.590 E(BOND)=1526.113 E(ANGL)=1098.142 | | E(DIHE)=2867.329 E(IMPR)=243.025 E(VDW )=1129.706 E(ELEC)=-23193.241 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=94.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.537 E(kin)=25.952 temperature=1.535 | | Etotal =29.649 grad(E)=0.187 E(BOND)=19.829 E(ANGL)=19.997 | | E(DIHE)=7.451 E(IMPR)=7.784 E(VDW )=30.802 E(ELEC)=18.057 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12273.290 E(kin)=3830.152 temperature=226.582 | | Etotal =-16103.442 grad(E)=23.807 E(BOND)=1540.608 E(ANGL)=1114.696 | | E(DIHE)=2874.786 E(IMPR)=247.837 E(VDW )=1051.571 E(ELEC)=-23037.292 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=93.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.714 E(kin)=40.490 temperature=2.395 | | Etotal =149.197 grad(E)=0.339 E(BOND)=26.634 E(ANGL)=28.421 | | E(DIHE)=8.383 E(IMPR)=13.905 E(VDW )=63.278 E(ELEC)=144.792 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.435 | | 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 756905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12458.158 E(kin)=3795.936 temperature=224.558 | | Etotal =-16254.094 grad(E)=23.237 E(BOND)=1488.216 E(ANGL)=1095.397 | | E(DIHE)=2893.115 E(IMPR)=256.993 E(VDW )=1056.387 E(ELEC)=-23152.622 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=98.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12444.928 E(kin)=3808.923 temperature=225.326 | | Etotal =-16253.850 grad(E)=23.552 E(BOND)=1523.620 E(ANGL)=1102.848 | | E(DIHE)=2884.211 E(IMPR)=243.833 E(VDW )=1036.495 E(ELEC)=-23150.667 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=95.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.733 E(kin)=23.856 temperature=1.411 | | Etotal =25.517 grad(E)=0.140 E(BOND)=18.115 E(ANGL)=16.824 | | E(DIHE)=10.794 E(IMPR)=10.779 E(VDW )=12.287 E(ELEC)=13.580 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=7.265 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12316.199 E(kin)=3824.845 temperature=226.268 | | Etotal =-16141.044 grad(E)=23.743 E(BOND)=1536.361 E(ANGL)=1111.734 | | E(DIHE)=2877.142 E(IMPR)=246.836 E(VDW )=1047.802 E(ELEC)=-23065.636 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=94.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.195 E(kin)=38.162 temperature=2.258 | | Etotal =145.256 grad(E)=0.322 E(BOND)=25.849 E(ANGL)=26.512 | | E(DIHE)=9.924 E(IMPR)=13.307 E(VDW )=55.529 E(ELEC)=134.832 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.08223 0.00010 0.02204 ang. mom. [amu A/ps] : -41859.04814-271480.87288-202113.21712 kin. ener. [Kcal/mol] : 2.45598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12825.351 E(kin)=3391.489 temperature=200.632 | | Etotal =-16216.841 grad(E)=23.401 E(BOND)=1466.121 E(ANGL)=1133.237 | | E(DIHE)=2893.115 E(IMPR)=278.502 E(VDW )=1056.387 E(ELEC)=-23152.622 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=98.597 | | 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 758595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13261.992 E(kin)=3402.209 temperature=201.266 | | Etotal =-16664.201 grad(E)=22.252 E(BOND)=1423.243 E(ANGL)=1019.271 | | E(DIHE)=2864.794 E(IMPR)=229.082 E(VDW )=1130.986 E(ELEC)=-23434.447 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=90.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13093.371 E(kin)=3434.055 temperature=203.150 | | Etotal =-16527.426 grad(E)=22.728 E(BOND)=1471.479 E(ANGL)=1038.163 | | E(DIHE)=2885.043 E(IMPR)=233.271 E(VDW )=1078.117 E(ELEC)=-23335.347 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=91.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.934 E(kin)=37.616 temperature=2.225 | | Etotal =117.939 grad(E)=0.428 E(BOND)=27.279 E(ANGL)=33.577 | | E(DIHE)=10.783 E(IMPR)=10.947 E(VDW )=25.901 E(ELEC)=93.928 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13335.474 E(kin)=3401.753 temperature=201.239 | | Etotal =-16737.227 grad(E)=22.209 E(BOND)=1421.393 E(ANGL)=976.169 | | E(DIHE)=2867.940 E(IMPR)=221.436 E(VDW )=1166.909 E(ELEC)=-23495.869 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=94.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13317.610 E(kin)=3389.972 temperature=200.542 | | Etotal =-16707.582 grad(E)=22.394 E(BOND)=1444.436 E(ANGL)=1009.800 | | E(DIHE)=2864.613 E(IMPR)=220.584 E(VDW )=1137.805 E(ELEC)=-23490.148 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=96.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.191 E(kin)=26.266 temperature=1.554 | | Etotal =37.471 grad(E)=0.262 E(BOND)=26.056 E(ANGL)=21.868 | | E(DIHE)=4.640 E(IMPR)=9.251 E(VDW )=12.784 E(ELEC)=30.611 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13205.491 E(kin)=3412.013 temperature=201.846 | | Etotal =-16617.504 grad(E)=22.561 E(BOND)=1457.957 E(ANGL)=1023.982 | | E(DIHE)=2874.828 E(IMPR)=226.927 E(VDW )=1107.961 E(ELEC)=-23412.748 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=93.759 | | 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)=149.535 E(kin)=39.221 temperature=2.320 | | Etotal =125.582 grad(E)=0.392 E(BOND)=29.906 E(ANGL)=31.685 | | E(DIHE)=13.162 E(IMPR)=11.956 E(VDW )=36.164 E(ELEC)=104.262 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13406.034 E(kin)=3401.031 temperature=201.196 | | Etotal =-16807.066 grad(E)=22.071 E(BOND)=1401.957 E(ANGL)=977.218 | | E(DIHE)=2872.311 E(IMPR)=223.504 E(VDW )=1193.745 E(ELEC)=-23585.315 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=103.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13370.712 E(kin)=3389.364 temperature=200.506 | | Etotal =-16760.076 grad(E)=22.311 E(BOND)=1441.486 E(ANGL)=1002.473 | | E(DIHE)=2878.579 E(IMPR)=222.599 E(VDW )=1164.829 E(ELEC)=-23574.000 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=93.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.643 E(kin)=21.761 temperature=1.287 | | Etotal =38.065 grad(E)=0.158 E(BOND)=23.189 E(ANGL)=20.965 | | E(DIHE)=4.927 E(IMPR)=7.544 E(VDW )=12.629 E(ELEC)=35.789 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13260.565 E(kin)=3404.464 temperature=201.399 | | Etotal =-16665.028 grad(E)=22.478 E(BOND)=1452.467 E(ANGL)=1016.812 | | E(DIHE)=2876.079 E(IMPR)=225.484 E(VDW )=1126.917 E(ELEC)=-23466.498 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=93.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.043 E(kin)=36.019 temperature=2.131 | | Etotal =124.555 grad(E)=0.353 E(BOND)=28.910 E(ANGL)=30.308 | | E(DIHE)=11.257 E(IMPR)=10.883 E(VDW )=40.543 E(ELEC)=115.984 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13360.405 E(kin)=3383.744 temperature=200.174 | | Etotal =-16744.150 grad(E)=22.319 E(BOND)=1436.567 E(ANGL)=1012.844 | | E(DIHE)=2885.088 E(IMPR)=228.092 E(VDW )=1063.267 E(ELEC)=-23474.385 | | E(HARM)=0.000 E(CDIH)=8.599 E(NCS )=0.000 E(NOE )=95.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13368.869 E(kin)=3375.179 temperature=199.667 | | Etotal =-16744.049 grad(E)=22.325 E(BOND)=1433.845 E(ANGL)=1007.655 | | E(DIHE)=2872.285 E(IMPR)=226.318 E(VDW )=1138.503 E(ELEC)=-23527.206 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=94.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.527 E(kin)=23.910 temperature=1.414 | | Etotal =25.612 grad(E)=0.194 E(BOND)=23.110 E(ANGL)=19.476 | | E(DIHE)=6.013 E(IMPR)=8.332 E(VDW )=49.951 E(ELEC)=45.772 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13287.641 E(kin)=3397.142 temperature=200.966 | | Etotal =-16684.783 grad(E)=22.439 E(BOND)=1447.811 E(ANGL)=1014.523 | | E(DIHE)=2875.130 E(IMPR)=225.693 E(VDW )=1129.814 E(ELEC)=-23481.675 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=93.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.209 E(kin)=35.732 temperature=2.114 | | Etotal =113.887 grad(E)=0.328 E(BOND)=28.729 E(ANGL)=28.275 | | E(DIHE)=10.333 E(IMPR)=10.311 E(VDW )=43.379 E(ELEC)=106.320 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.02826 0.00797 -0.00501 ang. mom. [amu A/ps] :-118750.91602-133907.91250-158119.14816 kin. ener. [Kcal/mol] : 0.30053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13749.602 E(kin)=2967.814 temperature=175.568 | | Etotal =-16717.416 grad(E)=22.406 E(BOND)=1415.528 E(ANGL)=1047.293 | | E(DIHE)=2885.088 E(IMPR)=241.414 E(VDW )=1063.267 E(ELEC)=-23474.385 | | E(HARM)=0.000 E(CDIH)=8.599 E(NCS )=0.000 E(NOE )=95.778 | | 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 765050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14244.985 E(kin)=2969.127 temperature=175.646 | | Etotal =-17214.112 grad(E)=21.399 E(BOND)=1364.365 E(ANGL)=901.752 | | E(DIHE)=2866.164 E(IMPR)=204.994 E(VDW )=1193.994 E(ELEC)=-23849.840 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=92.802 | | 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)=-14042.162 E(kin)=3019.074 temperature=178.601 | | Etotal =-17061.236 grad(E)=21.421 E(BOND)=1371.304 E(ANGL)=943.215 | | E(DIHE)=2869.934 E(IMPR)=209.556 E(VDW )=1095.192 E(ELEC)=-23652.563 | | E(HARM)=0.000 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=93.081 | | 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)=149.524 E(kin)=26.505 temperature=1.568 | | Etotal =131.764 grad(E)=0.319 E(BOND)=21.366 E(ANGL)=35.182 | | E(DIHE)=3.823 E(IMPR)=8.740 E(VDW )=42.764 E(ELEC)=118.905 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=5.711 | | 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 765925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14338.679 E(kin)=2951.590 temperature=174.609 | | Etotal =-17290.269 grad(E)=21.035 E(BOND)=1345.339 E(ANGL)=878.378 | | E(DIHE)=2868.385 E(IMPR)=199.038 E(VDW )=1290.232 E(ELEC)=-23979.778 | | E(HARM)=0.000 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=98.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14333.102 E(kin)=2968.862 temperature=175.630 | | Etotal =-17301.964 grad(E)=20.909 E(BOND)=1353.896 E(ANGL)=894.367 | | E(DIHE)=2869.620 E(IMPR)=194.301 E(VDW )=1243.165 E(ELEC)=-23960.281 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=93.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.375 E(kin)=26.447 temperature=1.565 | | Etotal =30.565 grad(E)=0.251 E(BOND)=22.402 E(ANGL)=19.880 | | E(DIHE)=3.963 E(IMPR)=6.904 E(VDW )=41.047 E(ELEC)=60.498 | | E(HARM)=0.000 E(CDIH)=2.560 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 100 steps ----------------------------- | E(kin)+E(total)=-14187.632 E(kin)=2993.968 temperature=177.116 | | Etotal =-17181.600 grad(E)=21.165 E(BOND)=1362.600 E(ANGL)=918.791 | | E(DIHE)=2869.777 E(IMPR)=201.929 E(VDW )=1169.178 E(ELEC)=-23806.422 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=93.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.376 E(kin)=36.487 temperature=2.158 | | Etotal =153.738 grad(E)=0.385 E(BOND)=23.557 E(ANGL)=37.590 | | E(DIHE)=3.897 E(IMPR)=10.964 E(VDW )=85.034 E(ELEC)=180.476 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=5.230 | | 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 766662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14355.853 E(kin)=2965.893 temperature=175.455 | | Etotal =-17321.746 grad(E)=20.641 E(BOND)=1316.570 E(ANGL)=894.327 | | E(DIHE)=2871.012 E(IMPR)=196.365 E(VDW )=1238.044 E(ELEC)=-23937.648 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=89.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14371.375 E(kin)=2959.855 temperature=175.098 | | Etotal =-17331.231 grad(E)=20.817 E(BOND)=1338.927 E(ANGL)=890.075 | | E(DIHE)=2872.054 E(IMPR)=196.989 E(VDW )=1285.040 E(ELEC)=-24020.217 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=95.400 | | 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)=19.209 E(kin)=22.666 temperature=1.341 | | Etotal =27.011 grad(E)=0.202 E(BOND)=19.264 E(ANGL)=19.125 | | E(DIHE)=6.372 E(IMPR)=6.898 E(VDW )=19.078 E(ELEC)=40.033 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14248.880 E(kin)=2982.597 temperature=176.443 | | Etotal =-17231.477 grad(E)=21.049 E(BOND)=1354.709 E(ANGL)=909.219 | | E(DIHE)=2870.536 E(IMPR)=200.282 E(VDW )=1207.799 E(ELEC)=-23877.687 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=93.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.922 E(kin)=36.296 temperature=2.147 | | Etotal =144.829 grad(E)=0.373 E(BOND)=24.863 E(ANGL)=35.316 | | E(DIHE)=4.981 E(IMPR)=10.071 E(VDW )=89.022 E(ELEC)=180.017 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=5.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14384.570 E(kin)=2927.596 temperature=173.189 | | Etotal =-17312.166 grad(E)=20.833 E(BOND)=1355.181 E(ANGL)=932.465 | | E(DIHE)=2865.387 E(IMPR)=200.194 E(VDW )=1248.547 E(ELEC)=-24011.802 | | E(HARM)=0.000 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=87.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14377.883 E(kin)=2961.190 temperature=175.176 | | Etotal =-17339.072 grad(E)=20.795 E(BOND)=1341.650 E(ANGL)=909.414 | | E(DIHE)=2869.449 E(IMPR)=203.711 E(VDW )=1211.598 E(ELEC)=-23972.122 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=88.256 | | 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)=16.576 E(kin)=15.618 temperature=0.924 | | Etotal =19.918 grad(E)=0.120 E(BOND)=19.091 E(ANGL)=16.840 | | E(DIHE)=5.163 E(IMPR)=5.695 E(VDW )=16.201 E(ELEC)=28.530 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14281.131 E(kin)=2977.245 temperature=176.126 | | Etotal =-17258.376 grad(E)=20.986 E(BOND)=1351.444 E(ANGL)=909.268 | | E(DIHE)=2870.264 E(IMPR)=201.139 E(VDW )=1208.749 E(ELEC)=-23901.296 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=92.509 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.238 E(kin)=33.689 temperature=1.993 | | Etotal =134.170 grad(E)=0.346 E(BOND)=24.223 E(ANGL)=31.722 | | E(DIHE)=5.049 E(IMPR)=9.294 E(VDW )=77.538 E(ELEC)=161.803 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.01176 -0.00024 0.03029 ang. mom. [amu A/ps] : 23834.08629-167669.72035 144259.36162 kin. ener. [Kcal/mol] : 0.35775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14736.572 E(kin)=2542.439 temperature=150.404 | | Etotal =-17279.011 grad(E)=21.007 E(BOND)=1344.236 E(ANGL)=967.151 | | E(DIHE)=2865.387 E(IMPR)=209.609 E(VDW )=1248.547 E(ELEC)=-24011.802 | | E(HARM)=0.000 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=87.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15231.567 E(kin)=2558.768 temperature=151.370 | | Etotal =-17790.335 grad(E)=19.492 E(BOND)=1255.811 E(ANGL)=850.322 | | E(DIHE)=2863.460 E(IMPR)=182.111 E(VDW )=1249.783 E(ELEC)=-24288.137 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=85.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15032.176 E(kin)=2595.953 temperature=153.570 | | Etotal =-17628.129 grad(E)=19.932 E(BOND)=1280.184 E(ANGL)=856.622 | | E(DIHE)=2873.539 E(IMPR)=190.630 E(VDW )=1217.668 E(ELEC)=-24142.720 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=87.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.471 E(kin)=28.955 temperature=1.713 | | Etotal =127.000 grad(E)=0.309 E(BOND)=22.603 E(ANGL)=23.780 | | E(DIHE)=5.994 E(IMPR)=9.356 E(VDW )=21.806 E(ELEC)=91.030 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=4.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15333.844 E(kin)=2568.929 temperature=151.971 | | Etotal =-17902.774 grad(E)=19.388 E(BOND)=1261.406 E(ANGL)=784.739 | | E(DIHE)=2877.656 E(IMPR)=171.478 E(VDW )=1354.560 E(ELEC)=-24455.777 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=93.774 | | 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)=-15292.175 E(kin)=2548.462 temperature=150.761 | | Etotal =-17840.637 grad(E)=19.461 E(BOND)=1257.013 E(ANGL)=807.862 | | E(DIHE)=2872.556 E(IMPR)=178.085 E(VDW )=1312.939 E(ELEC)=-24370.470 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=91.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.799 E(kin)=17.575 temperature=1.040 | | Etotal =27.132 grad(E)=0.141 E(BOND)=15.871 E(ANGL)=14.216 | | E(DIHE)=4.389 E(IMPR)=8.698 E(VDW )=42.372 E(ELEC)=60.046 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=7.107 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15162.175 E(kin)=2572.208 temperature=152.165 | | Etotal =-17734.383 grad(E)=19.697 E(BOND)=1268.598 E(ANGL)=832.242 | | E(DIHE)=2873.048 E(IMPR)=184.357 E(VDW )=1265.303 E(ELEC)=-24256.595 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=89.537 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.574 E(kin)=33.727 temperature=1.995 | | Etotal =140.437 grad(E)=0.337 E(BOND)=22.707 E(ANGL)=31.276 | | E(DIHE)=5.276 E(IMPR)=10.997 E(VDW )=58.349 E(ELEC)=137.527 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15365.382 E(kin)=2530.439 temperature=149.694 | | Etotal =-17895.821 grad(E)=19.357 E(BOND)=1230.698 E(ANGL)=802.604 | | E(DIHE)=2865.226 E(IMPR)=179.519 E(VDW )=1310.699 E(ELEC)=-24396.064 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=102.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15356.109 E(kin)=2538.494 temperature=150.171 | | Etotal =-17894.603 grad(E)=19.333 E(BOND)=1249.809 E(ANGL)=801.786 | | E(DIHE)=2872.868 E(IMPR)=177.714 E(VDW )=1343.634 E(ELEC)=-24440.961 | | E(HARM)=0.000 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=89.944 | | 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)=10.110 E(kin)=15.981 temperature=0.945 | | Etotal =16.671 grad(E)=0.083 E(BOND)=16.054 E(ANGL)=12.271 | | E(DIHE)=7.379 E(IMPR)=6.262 E(VDW )=13.848 E(ELEC)=20.384 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15226.820 E(kin)=2560.970 temperature=151.500 | | Etotal =-17787.790 grad(E)=19.576 E(BOND)=1262.335 E(ANGL)=822.090 | | E(DIHE)=2872.988 E(IMPR)=182.143 E(VDW )=1291.414 E(ELEC)=-24318.050 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=89.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.659 E(kin)=33.106 temperature=1.958 | | Etotal =137.643 grad(E)=0.328 E(BOND)=22.541 E(ANGL)=30.140 | | E(DIHE)=6.059 E(IMPR)=10.174 E(VDW )=60.804 E(ELEC)=142.482 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15350.528 E(kin)=2555.676 temperature=151.187 | | Etotal =-17906.204 grad(E)=19.196 E(BOND)=1247.705 E(ANGL)=820.756 | | E(DIHE)=2875.164 E(IMPR)=177.561 E(VDW )=1320.764 E(ELEC)=-24450.004 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=88.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15355.416 E(kin)=2534.073 temperature=149.909 | | Etotal =-17889.490 grad(E)=19.329 E(BOND)=1251.098 E(ANGL)=822.630 | | E(DIHE)=2873.432 E(IMPR)=180.951 E(VDW )=1331.805 E(ELEC)=-24453.167 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=95.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.088 E(kin)=13.609 temperature=0.805 | | Etotal =14.457 grad(E)=0.104 E(BOND)=17.275 E(ANGL)=13.342 | | E(DIHE)=3.899 E(IMPR)=7.278 E(VDW )=15.271 E(ELEC)=24.915 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15258.969 E(kin)=2554.246 temperature=151.103 | | Etotal =-17813.215 grad(E)=19.514 E(BOND)=1259.526 E(ANGL)=822.225 | | E(DIHE)=2873.099 E(IMPR)=181.845 E(VDW )=1301.511 E(ELEC)=-24351.830 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=91.159 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.139 E(kin)=31.686 temperature=1.874 | | Etotal =127.282 grad(E)=0.307 E(BOND)=21.894 E(ANGL)=26.942 | | E(DIHE)=5.601 E(IMPR)=9.547 E(VDW )=56.009 E(ELEC)=137.128 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=6.031 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.00877 -0.00238 0.02916 ang. mom. [amu A/ps] :-110200.84251 1632.07151 -451.92938 kin. ener. [Kcal/mol] : 0.31616 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15798.007 E(kin)=2070.819 temperature=122.504 | | Etotal =-17868.826 grad(E)=19.394 E(BOND)=1247.705 E(ANGL)=851.953 | | E(DIHE)=2875.164 E(IMPR)=183.742 E(VDW )=1320.764 E(ELEC)=-24450.004 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=88.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16200.968 E(kin)=2145.312 temperature=126.911 | | Etotal =-18346.280 grad(E)=17.696 E(BOND)=1139.834 E(ANGL)=702.490 | | E(DIHE)=2871.774 E(IMPR)=168.009 E(VDW )=1352.160 E(ELEC)=-24688.876 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=99.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16038.512 E(kin)=2163.133 temperature=127.965 | | Etotal =-18201.645 grad(E)=18.191 E(BOND)=1180.367 E(ANGL)=756.210 | | E(DIHE)=2875.075 E(IMPR)=167.019 E(VDW )=1314.687 E(ELEC)=-24596.119 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=92.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.456 E(kin)=28.458 temperature=1.684 | | Etotal =113.198 grad(E)=0.369 E(BOND)=18.854 E(ANGL)=33.046 | | E(DIHE)=5.975 E(IMPR)=8.412 E(VDW )=19.835 E(ELEC)=71.676 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=4.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16295.796 E(kin)=2100.074 temperature=124.235 | | Etotal =-18395.870 grad(E)=17.456 E(BOND)=1152.511 E(ANGL)=694.675 | | E(DIHE)=2878.474 E(IMPR)=161.441 E(VDW )=1399.459 E(ELEC)=-24778.728 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=91.033 | | 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)=-16250.741 E(kin)=2123.029 temperature=125.593 | | Etotal =-18373.770 grad(E)=17.776 E(BOND)=1156.454 E(ANGL)=702.547 | | E(DIHE)=2875.198 E(IMPR)=159.314 E(VDW )=1365.514 E(ELEC)=-24733.048 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=91.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.010 E(kin)=18.390 temperature=1.088 | | Etotal =30.968 grad(E)=0.236 E(BOND)=13.065 E(ANGL)=15.750 | | E(DIHE)=4.914 E(IMPR)=5.697 E(VDW )=11.397 E(ELEC)=26.722 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16144.627 E(kin)=2143.081 temperature=126.779 | | Etotal =-18287.708 grad(E)=17.984 E(BOND)=1168.411 E(ANGL)=729.378 | | E(DIHE)=2875.136 E(IMPR)=163.166 E(VDW )=1340.100 E(ELEC)=-24664.583 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=92.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.981 E(kin)=31.243 temperature=1.848 | | Etotal =119.554 grad(E)=0.373 E(BOND)=20.151 E(ANGL)=37.282 | | E(DIHE)=5.470 E(IMPR)=8.151 E(VDW )=30.125 E(ELEC)=87.253 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16286.634 E(kin)=2098.812 temperature=124.160 | | Etotal =-18385.446 grad(E)=17.616 E(BOND)=1183.229 E(ANGL)=703.455 | | E(DIHE)=2867.373 E(IMPR)=155.553 E(VDW )=1432.732 E(ELEC)=-24824.656 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=87.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16286.493 E(kin)=2112.212 temperature=124.953 | | Etotal =-18398.704 grad(E)=17.708 E(BOND)=1158.810 E(ANGL)=704.810 | | E(DIHE)=2871.045 E(IMPR)=155.431 E(VDW )=1419.662 E(ELEC)=-24807.085 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=89.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.569 E(kin)=12.602 temperature=0.746 | | Etotal =13.090 grad(E)=0.152 E(BOND)=14.126 E(ANGL)=11.381 | | E(DIHE)=5.449 E(IMPR)=7.808 E(VDW )=16.392 E(ELEC)=19.094 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16191.915 E(kin)=2132.791 temperature=126.171 | | Etotal =-18324.707 grad(E)=17.892 E(BOND)=1165.211 E(ANGL)=721.189 | | E(DIHE)=2873.772 E(IMPR)=160.588 E(VDW )=1366.621 E(ELEC)=-24712.084 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=91.234 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.153 E(kin)=30.256 temperature=1.790 | | Etotal =111.012 grad(E)=0.343 E(BOND)=18.913 E(ANGL)=33.226 | | E(DIHE)=5.794 E(IMPR)=8.827 E(VDW )=45.839 E(ELEC)=98.537 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=4.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16264.805 E(kin)=2104.046 temperature=124.470 | | Etotal =-18368.851 grad(E)=18.079 E(BOND)=1194.645 E(ANGL)=735.032 | | E(DIHE)=2865.349 E(IMPR)=171.117 E(VDW )=1467.179 E(ELEC)=-24891.285 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=76.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16259.214 E(kin)=2111.081 temperature=124.886 | | Etotal =-18370.295 grad(E)=17.789 E(BOND)=1168.388 E(ANGL)=722.471 | | E(DIHE)=2875.199 E(IMPR)=160.589 E(VDW )=1454.369 E(ELEC)=-24846.248 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=86.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.781 E(kin)=12.632 temperature=0.747 | | Etotal =11.674 grad(E)=0.126 E(BOND)=12.239 E(ANGL)=12.135 | | E(DIHE)=4.499 E(IMPR)=7.887 E(VDW )=8.692 E(ELEC)=19.801 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16208.740 E(kin)=2127.364 temperature=125.849 | | Etotal =-18336.104 grad(E)=17.866 E(BOND)=1166.005 E(ANGL)=721.509 | | E(DIHE)=2874.129 E(IMPR)=160.588 E(VDW )=1388.558 E(ELEC)=-24745.625 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=90.028 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.003 E(kin)=28.546 temperature=1.689 | | Etotal =98.319 grad(E)=0.307 E(BOND)=17.539 E(ANGL)=29.412 | | E(DIHE)=5.533 E(IMPR)=8.602 E(VDW )=55.123 E(ELEC)=103.707 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.01383 -0.03101 -0.00085 ang. mom. [amu A/ps] : -49400.19478 82172.80940 100931.62450 kin. ener. [Kcal/mol] : 0.39085 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16662.601 E(kin)=1680.472 temperature=99.412 | | Etotal =-18343.073 grad(E)=18.215 E(BOND)=1194.645 E(ANGL)=760.810 | | E(DIHE)=2865.349 E(IMPR)=171.117 E(VDW )=1467.179 E(ELEC)=-24891.285 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=76.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17128.631 E(kin)=1722.088 temperature=101.874 | | Etotal =-18850.719 grad(E)=16.367 E(BOND)=1070.058 E(ANGL)=618.441 | | E(DIHE)=2866.056 E(IMPR)=148.040 E(VDW )=1470.288 E(ELEC)=-25118.946 | | E(HARM)=0.000 E(CDIH)=10.768 E(NCS )=0.000 E(NOE )=84.576 | | 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)=-16955.497 E(kin)=1747.743 temperature=103.392 | | Etotal =-18703.240 grad(E)=16.736 E(BOND)=1092.843 E(ANGL)=660.742 | | E(DIHE)=2868.700 E(IMPR)=145.766 E(VDW )=1409.563 E(ELEC)=-24976.180 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=86.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.126 E(kin)=34.984 temperature=2.070 | | Etotal =118.692 grad(E)=0.402 E(BOND)=24.411 E(ANGL)=31.256 | | E(DIHE)=4.320 E(IMPR)=4.857 E(VDW )=28.479 E(ELEC)=75.937 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17192.952 E(kin)=1687.580 temperature=99.833 | | Etotal =-18880.533 grad(E)=16.129 E(BOND)=1086.067 E(ANGL)=603.610 | | E(DIHE)=2860.238 E(IMPR)=133.941 E(VDW )=1509.719 E(ELEC)=-25175.376 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=92.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17178.084 E(kin)=1697.260 temperature=100.406 | | Etotal =-18875.344 grad(E)=16.221 E(BOND)=1069.557 E(ANGL)=617.872 | | E(DIHE)=2865.608 E(IMPR)=137.567 E(VDW )=1494.792 E(ELEC)=-25159.740 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=90.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.302 E(kin)=17.353 temperature=1.027 | | Etotal =21.411 grad(E)=0.237 E(BOND)=16.708 E(ANGL)=13.598 | | E(DIHE)=2.492 E(IMPR)=7.097 E(VDW )=11.658 E(ELEC)=19.035 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=3.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17066.790 E(kin)=1722.502 temperature=101.899 | | Etotal =-18789.292 grad(E)=16.479 E(BOND)=1081.200 E(ANGL)=639.307 | | E(DIHE)=2867.154 E(IMPR)=141.666 E(VDW )=1452.178 E(ELEC)=-25067.960 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=88.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.574 E(kin)=37.412 temperature=2.213 | | Etotal =121.153 grad(E)=0.418 E(BOND)=23.939 E(ANGL)=32.255 | | E(DIHE)=3.851 E(IMPR)=7.334 E(VDW )=47.848 E(ELEC)=107.182 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17189.569 E(kin)=1709.034 temperature=101.102 | | Etotal =-18898.602 grad(E)=15.928 E(BOND)=1049.919 E(ANGL)=630.812 | | E(DIHE)=2863.659 E(IMPR)=137.973 E(VDW )=1528.011 E(ELEC)=-25213.148 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=95.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17208.500 E(kin)=1690.297 temperature=99.994 | | Etotal =-18898.797 grad(E)=16.150 E(BOND)=1069.926 E(ANGL)=618.370 | | E(DIHE)=2861.836 E(IMPR)=136.759 E(VDW )=1521.813 E(ELEC)=-25209.020 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=93.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.378 E(kin)=15.915 temperature=0.942 | | Etotal =17.428 grad(E)=0.144 E(BOND)=15.984 E(ANGL)=15.627 | | E(DIHE)=3.098 E(IMPR)=4.527 E(VDW )=10.007 E(ELEC)=17.397 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=3.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17114.027 E(kin)=1711.767 temperature=101.264 | | Etotal =-18825.794 grad(E)=16.369 E(BOND)=1077.442 E(ANGL)=632.328 | | E(DIHE)=2865.381 E(IMPR)=140.031 E(VDW )=1475.389 E(ELEC)=-25114.980 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=90.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.025 E(kin)=35.327 temperature=2.090 | | Etotal =112.033 grad(E)=0.384 E(BOND)=22.259 E(ANGL)=29.536 | | E(DIHE)=4.401 E(IMPR)=6.931 E(VDW )=51.354 E(ELEC)=110.369 | | E(HARM)=0.000 E(CDIH)=1.556 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 | ------------------------------------------------------------------------------- NBONDS: found 778139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17186.742 E(kin)=1678.606 temperature=99.302 | | Etotal =-18865.348 grad(E)=16.531 E(BOND)=1108.665 E(ANGL)=630.758 | | E(DIHE)=2869.419 E(IMPR)=144.040 E(VDW )=1522.091 E(ELEC)=-25236.711 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=88.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17184.813 E(kin)=1690.129 temperature=99.984 | | Etotal =-18874.942 grad(E)=16.217 E(BOND)=1071.569 E(ANGL)=628.991 | | E(DIHE)=2866.404 E(IMPR)=140.531 E(VDW )=1493.991 E(ELEC)=-25174.993 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=90.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.065 E(kin)=11.852 temperature=0.701 | | Etotal =12.814 grad(E)=0.115 E(BOND)=13.133 E(ANGL)=12.527 | | E(DIHE)=2.554 E(IMPR)=4.728 E(VDW )=17.494 E(ELEC)=20.952 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17131.723 E(kin)=1706.357 temperature=100.944 | | Etotal =-18838.081 grad(E)=16.331 E(BOND)=1075.974 E(ANGL)=631.494 | | E(DIHE)=2865.637 E(IMPR)=140.156 E(VDW )=1480.040 E(ELEC)=-25129.983 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=90.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.128 E(kin)=32.541 temperature=1.925 | | Etotal =99.536 grad(E)=0.344 E(BOND)=20.523 E(ANGL)=26.375 | | E(DIHE)=4.044 E(IMPR)=6.455 E(VDW )=46.036 E(ELEC)=99.604 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.565 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : -0.01956 0.00837 -0.01441 ang. mom. [amu A/ps] : -80118.83969 69471.53833 -26092.13581 kin. ener. [Kcal/mol] : 0.22369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17605.920 E(kin)=1259.427 temperature=74.505 | | Etotal =-18865.348 grad(E)=16.531 E(BOND)=1108.665 E(ANGL)=630.758 | | E(DIHE)=2869.419 E(IMPR)=144.040 E(VDW )=1522.091 E(ELEC)=-25236.711 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=88.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18059.729 E(kin)=1286.760 temperature=76.121 | | Etotal =-19346.490 grad(E)=14.179 E(BOND)=977.295 E(ANGL)=533.500 | | E(DIHE)=2864.591 E(IMPR)=119.986 E(VDW )=1535.718 E(ELEC)=-25475.183 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=90.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17897.084 E(kin)=1323.082 temperature=78.270 | | Etotal =-19220.167 grad(E)=14.511 E(BOND)=988.744 E(ANGL)=549.954 | | E(DIHE)=2864.500 E(IMPR)=123.681 E(VDW )=1510.930 E(ELEC)=-25351.422 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=85.888 | | 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)=136.632 E(kin)=33.665 temperature=1.992 | | Etotal =111.378 grad(E)=0.495 E(BOND)=25.364 E(ANGL)=22.184 | | E(DIHE)=1.639 E(IMPR)=7.230 E(VDW )=13.318 E(ELEC)=78.393 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18117.705 E(kin)=1267.969 temperature=75.010 | | Etotal =-19385.674 grad(E)=13.865 E(BOND)=986.527 E(ANGL)=505.559 | | E(DIHE)=2856.296 E(IMPR)=111.467 E(VDW )=1605.219 E(ELEC)=-25550.691 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=92.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18097.566 E(kin)=1274.198 temperature=75.378 | | Etotal =-19371.763 grad(E)=13.976 E(BOND)=966.655 E(ANGL)=524.980 | | E(DIHE)=2860.645 E(IMPR)=117.388 E(VDW )=1592.906 E(ELEC)=-25531.659 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=90.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.726 E(kin)=11.849 temperature=0.701 | | Etotal =17.191 grad(E)=0.195 E(BOND)=16.869 E(ANGL)=11.220 | | E(DIHE)=2.800 E(IMPR)=3.637 E(VDW )=22.191 E(ELEC)=33.203 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17997.325 E(kin)=1298.640 temperature=76.824 | | Etotal =-19295.965 grad(E)=14.243 E(BOND)=977.699 E(ANGL)=537.467 | | E(DIHE)=2862.573 E(IMPR)=120.535 E(VDW )=1551.918 E(ELEC)=-25441.540 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=88.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.664 E(kin)=35.133 temperature=2.078 | | Etotal =109.980 grad(E)=0.461 E(BOND)=24.206 E(ANGL)=21.563 | | E(DIHE)=2.997 E(IMPR)=6.531 E(VDW )=44.888 E(ELEC)=108.376 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18113.424 E(kin)=1273.209 temperature=75.320 | | Etotal =-19386.633 grad(E)=13.920 E(BOND)=970.073 E(ANGL)=518.304 | | E(DIHE)=2855.900 E(IMPR)=128.214 E(VDW )=1572.806 E(ELEC)=-25522.922 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=84.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18126.783 E(kin)=1267.325 temperature=74.972 | | Etotal =-19394.108 grad(E)=13.901 E(BOND)=958.929 E(ANGL)=526.148 | | E(DIHE)=2854.123 E(IMPR)=118.435 E(VDW )=1572.241 E(ELEC)=-25520.788 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=88.199 | | 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)=5.751 E(kin)=10.647 temperature=0.630 | | Etotal =11.883 grad(E)=0.109 E(BOND)=19.538 E(ANGL)=8.277 | | E(DIHE)=2.254 E(IMPR)=4.687 E(VDW )=23.807 E(ELEC)=32.230 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=2.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18040.478 E(kin)=1288.202 temperature=76.207 | | Etotal =-19328.679 grad(E)=14.129 E(BOND)=971.443 E(ANGL)=533.694 | | E(DIHE)=2859.756 E(IMPR)=119.835 E(VDW )=1558.692 E(ELEC)=-25467.956 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=88.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.381 E(kin)=32.842 temperature=1.943 | | Etotal =101.249 grad(E)=0.415 E(BOND)=24.416 E(ANGL)=19.007 | | E(DIHE)=4.852 E(IMPR)=6.061 E(VDW )=40.299 E(ELEC)=97.837 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18087.844 E(kin)=1262.786 temperature=74.703 | | Etotal =-19350.631 grad(E)=13.995 E(BOND)=983.921 E(ANGL)=547.365 | | E(DIHE)=2858.328 E(IMPR)=132.553 E(VDW )=1537.813 E(ELEC)=-25498.259 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=78.388 | | 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)=-18103.374 E(kin)=1264.470 temperature=74.803 | | Etotal =-19367.844 grad(E)=13.957 E(BOND)=962.417 E(ANGL)=527.815 | | E(DIHE)=2859.187 E(IMPR)=122.213 E(VDW )=1553.840 E(ELEC)=-25488.744 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=87.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.028 E(kin)=9.334 temperature=0.552 | | Etotal =12.640 grad(E)=0.103 E(BOND)=18.481 E(ANGL)=13.485 | | E(DIHE)=2.298 E(IMPR)=3.189 E(VDW )=10.575 E(ELEC)=16.291 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18056.202 E(kin)=1282.269 temperature=75.856 | | Etotal =-19338.471 grad(E)=14.086 E(BOND)=969.186 E(ANGL)=532.224 | | E(DIHE)=2859.614 E(IMPR)=120.430 E(VDW )=1557.479 E(ELEC)=-25473.153 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=87.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.379 E(kin)=30.599 temperature=1.810 | | Etotal =89.532 grad(E)=0.370 E(BOND)=23.405 E(ANGL)=17.969 | | E(DIHE)=4.363 E(IMPR)=5.582 E(VDW )=35.360 E(ELEC)=85.595 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.01159 -0.00578 -0.00470 ang. mom. [amu A/ps] : 4989.66894 -41383.37700 29953.18848 kin. ener. [Kcal/mol] : 0.06433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18495.291 E(kin)=855.339 temperature=50.600 | | Etotal =-19350.631 grad(E)=13.995 E(BOND)=983.921 E(ANGL)=547.365 | | E(DIHE)=2858.328 E(IMPR)=132.553 E(VDW )=1537.813 E(ELEC)=-25498.259 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=78.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18961.253 E(kin)=871.166 temperature=51.536 | | Etotal =-19832.419 grad(E)=11.301 E(BOND)=876.069 E(ANGL)=438.008 | | E(DIHE)=2849.025 E(IMPR)=104.795 E(VDW )=1600.559 E(ELEC)=-25791.386 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=83.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18794.421 E(kin)=901.801 temperature=53.348 | | Etotal =-19696.223 grad(E)=11.895 E(BOND)=881.231 E(ANGL)=460.041 | | E(DIHE)=2858.573 E(IMPR)=106.393 E(VDW )=1541.449 E(ELEC)=-25638.100 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=85.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.507 E(kin)=32.517 temperature=1.924 | | Etotal =116.440 grad(E)=0.532 E(BOND)=21.026 E(ANGL)=24.390 | | E(DIHE)=3.989 E(IMPR)=6.443 E(VDW )=25.413 E(ELEC)=90.633 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19031.743 E(kin)=852.427 temperature=50.427 | | Etotal =-19884.171 grad(E)=10.908 E(BOND)=874.194 E(ANGL)=415.387 | | E(DIHE)=2846.991 E(IMPR)=96.138 E(VDW )=1656.406 E(ELEC)=-25871.435 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=90.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19012.086 E(kin)=853.115 temperature=50.468 | | Etotal =-19865.201 grad(E)=11.205 E(BOND)=858.276 E(ANGL)=430.313 | | E(DIHE)=2846.280 E(IMPR)=98.161 E(VDW )=1643.552 E(ELEC)=-25837.647 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=87.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.477 E(kin)=11.745 temperature=0.695 | | Etotal =16.660 grad(E)=0.215 E(BOND)=16.891 E(ANGL)=9.400 | | E(DIHE)=2.529 E(IMPR)=3.252 E(VDW )=24.488 E(ELEC)=34.317 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18903.254 E(kin)=877.458 temperature=51.908 | | Etotal =-19780.712 grad(E)=11.550 E(BOND)=869.753 E(ANGL)=445.177 | | E(DIHE)=2852.427 E(IMPR)=102.277 E(VDW )=1592.501 E(ELEC)=-25737.874 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=86.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.957 E(kin)=34.500 temperature=2.041 | | Etotal =118.560 grad(E)=0.533 E(BOND)=22.258 E(ANGL)=23.718 | | E(DIHE)=6.996 E(IMPR)=6.556 E(VDW )=56.824 E(ELEC)=121.040 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=2.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19026.907 E(kin)=841.138 temperature=49.760 | | Etotal =-19868.045 grad(E)=11.174 E(BOND)=865.973 E(ANGL)=430.959 | | E(DIHE)=2851.790 E(IMPR)=97.617 E(VDW )=1613.426 E(ELEC)=-25817.536 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=84.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19035.155 E(kin)=844.622 temperature=49.966 | | Etotal =-19879.777 grad(E)=11.129 E(BOND)=856.390 E(ANGL)=431.543 | | E(DIHE)=2850.167 E(IMPR)=97.994 E(VDW )=1625.987 E(ELEC)=-25837.051 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=87.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.797 E(kin)=8.559 temperature=0.506 | | Etotal =9.949 grad(E)=0.153 E(BOND)=15.686 E(ANGL)=10.129 | | E(DIHE)=3.003 E(IMPR)=3.265 E(VDW )=8.728 E(ELEC)=21.810 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18947.221 E(kin)=866.513 temperature=51.261 | | Etotal =-19813.734 grad(E)=11.410 E(BOND)=865.299 E(ANGL)=440.633 | | E(DIHE)=2851.673 E(IMPR)=100.849 E(VDW )=1603.663 E(ELEC)=-25770.933 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=87.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.624 E(kin)=32.520 temperature=1.924 | | Etotal =107.633 grad(E)=0.486 E(BOND)=21.260 E(ANGL)=21.226 | | E(DIHE)=6.064 E(IMPR)=6.024 E(VDW )=49.267 E(ELEC)=110.053 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=2.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18983.005 E(kin)=833.656 temperature=49.317 | | Etotal =-19816.660 grad(E)=11.513 E(BOND)=880.619 E(ANGL)=450.651 | | E(DIHE)=2847.814 E(IMPR)=101.857 E(VDW )=1557.696 E(ELEC)=-25748.144 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=85.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19005.330 E(kin)=839.910 temperature=49.687 | | Etotal =-19845.240 grad(E)=11.221 E(BOND)=861.832 E(ANGL)=435.606 | | E(DIHE)=2851.433 E(IMPR)=97.051 E(VDW )=1570.619 E(ELEC)=-25754.324 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=85.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.750 E(kin)=7.083 temperature=0.419 | | Etotal =15.681 grad(E)=0.172 E(BOND)=14.869 E(ANGL)=7.885 | | E(DIHE)=1.972 E(IMPR)=2.185 E(VDW )=24.562 E(ELEC)=33.061 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18961.748 E(kin)=859.862 temperature=50.867 | | Etotal =-19821.610 grad(E)=11.362 E(BOND)=864.432 E(ANGL)=439.376 | | E(DIHE)=2851.613 E(IMPR)=99.900 E(VDW )=1595.402 E(ELEC)=-25766.781 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=86.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.161 E(kin)=30.633 temperature=1.812 | | Etotal =94.531 grad(E)=0.438 E(BOND)=19.913 E(ANGL)=18.926 | | E(DIHE)=5.344 E(IMPR)=5.578 E(VDW )=46.647 E(ELEC)=96.998 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=2.666 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 SELRPN: 979 atoms have been selected out of 5671 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 SELRPN: 5671 atoms have been selected out of 5671 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 SELRPN: 10 atoms have been selected out of 5671 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 SELRPN: 7 atoms have been selected out of 5671 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 SELRPN: 12 atoms have been selected out of 5671 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 SELRPN: 5 atoms have been selected out of 5671 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 119 atoms have been selected out of 5671 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 SELRPN: 124 atoms have been selected out of 5671 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5671 atoms have been selected out of 5671 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17013 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.01278 -0.00395 -0.00260 ang. mom. [amu A/ps] : 38097.27538 -31540.96254 -11597.39601 kin. ener. [Kcal/mol] : 0.06290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19396.748 E(kin)=419.912 temperature=24.841 | | Etotal =-19816.660 grad(E)=11.513 E(BOND)=880.619 E(ANGL)=450.651 | | E(DIHE)=2847.814 E(IMPR)=101.857 E(VDW )=1557.696 E(ELEC)=-25748.144 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=85.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19858.984 E(kin)=443.671 temperature=26.246 | | Etotal =-20302.655 grad(E)=7.971 E(BOND)=756.789 E(ANGL)=343.964 | | E(DIHE)=2848.522 E(IMPR)=76.683 E(VDW )=1606.560 E(ELEC)=-26026.650 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=86.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19694.791 E(kin)=479.024 temperature=28.338 | | Etotal =-20173.816 grad(E)=8.671 E(BOND)=767.739 E(ANGL)=360.586 | | E(DIHE)=2848.547 E(IMPR)=82.682 E(VDW )=1547.577 E(ELEC)=-25871.513 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=84.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.718 E(kin)=33.319 temperature=1.971 | | Etotal =112.656 grad(E)=0.713 E(BOND)=21.865 E(ANGL)=21.908 | | E(DIHE)=1.472 E(IMPR)=5.412 E(VDW )=31.403 E(ELEC)=91.688 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19919.710 E(kin)=421.808 temperature=24.953 | | Etotal =-20341.518 grad(E)=7.682 E(BOND)=772.508 E(ANGL)=327.335 | | E(DIHE)=2843.008 E(IMPR)=74.049 E(VDW )=1736.225 E(ELEC)=-26188.622 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=87.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19898.522 E(kin)=429.445 temperature=25.405 | | Etotal =-20327.968 grad(E)=7.796 E(BOND)=752.109 E(ANGL)=337.386 | | E(DIHE)=2845.526 E(IMPR)=75.232 E(VDW )=1677.660 E(ELEC)=-26108.579 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=85.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.393 E(kin)=9.105 temperature=0.539 | | Etotal =15.419 grad(E)=0.226 E(BOND)=12.989 E(ANGL)=6.018 | | E(DIHE)=1.978 E(IMPR)=2.782 E(VDW )=38.009 E(ELEC)=52.546 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.265 | | 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)=-19796.657 E(kin)=454.235 temperature=26.871 | | Etotal =-20250.892 grad(E)=8.234 E(BOND)=759.924 E(ANGL)=348.986 | | E(DIHE)=2847.036 E(IMPR)=78.957 E(VDW )=1612.618 E(ELEC)=-25990.046 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=84.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.378 E(kin)=34.800 temperature=2.059 | | Etotal =111.379 grad(E)=0.686 E(BOND)=19.608 E(ANGL)=19.815 | | E(DIHE)=2.306 E(IMPR)=5.691 E(VDW )=73.796 E(ELEC)=140.121 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19917.348 E(kin)=428.462 temperature=25.347 | | Etotal =-20345.810 grad(E)=7.586 E(BOND)=756.661 E(ANGL)=342.246 | | E(DIHE)=2841.396 E(IMPR)=76.220 E(VDW )=1689.112 E(ELEC)=-26142.502 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=83.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19921.736 E(kin)=422.456 temperature=24.991 | | Etotal =-20344.193 grad(E)=7.693 E(BOND)=751.562 E(ANGL)=334.651 | | E(DIHE)=2841.525 E(IMPR)=76.198 E(VDW )=1724.186 E(ELEC)=-26164.337 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=84.782 | | 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)=1.737 E(kin)=5.703 temperature=0.337 | | Etotal =5.706 grad(E)=0.101 E(BOND)=11.305 E(ANGL)=5.002 | | E(DIHE)=1.545 E(IMPR)=1.921 E(VDW )=22.079 E(ELEC)=21.796 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=0.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19838.350 E(kin)=443.642 temperature=26.245 | | Etotal =-20281.992 grad(E)=8.053 E(BOND)=757.137 E(ANGL)=344.208 | | E(DIHE)=2845.199 E(IMPR)=78.037 E(VDW )=1649.807 E(ELEC)=-26048.143 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=84.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.353 E(kin)=32.290 temperature=1.910 | | Etotal =101.072 grad(E)=0.618 E(BOND)=17.733 E(ANGL)=17.770 | | E(DIHE)=3.330 E(IMPR)=4.951 E(VDW )=80.988 E(ELEC)=141.415 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19882.098 E(kin)=412.264 temperature=24.388 | | Etotal =-20294.362 grad(E)=8.101 E(BOND)=764.524 E(ANGL)=348.995 | | E(DIHE)=2848.221 E(IMPR)=77.958 E(VDW )=1682.115 E(ELEC)=-26106.615 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=81.377 | | 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)=-19900.658 E(kin)=418.092 temperature=24.733 | | Etotal =-20318.750 grad(E)=7.791 E(BOND)=753.865 E(ANGL)=339.886 | | E(DIHE)=2848.154 E(IMPR)=78.002 E(VDW )=1676.655 E(ELEC)=-26106.130 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=83.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.783 E(kin)=3.894 temperature=0.230 | | Etotal =10.751 grad(E)=0.106 E(BOND)=10.086 E(ANGL)=3.585 | | E(DIHE)=2.060 E(IMPR)=1.295 E(VDW )=4.932 E(ELEC)=12.866 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19853.927 E(kin)=437.254 temperature=25.867 | | Etotal =-20291.181 grad(E)=7.988 E(BOND)=756.319 E(ANGL)=343.127 | | E(DIHE)=2845.938 E(IMPR)=78.029 E(VDW )=1656.519 E(ELEC)=-26062.640 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=84.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.171 E(kin)=30.136 temperature=1.783 | | Etotal =89.128 grad(E)=0.550 E(BOND)=16.226 E(ANGL)=15.606 | | E(DIHE)=3.319 E(IMPR)=4.337 E(VDW )=71.138 E(ELEC)=125.182 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.51430 16.23226 -24.82859 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17013 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20294.362 grad(E)=8.101 E(BOND)=764.524 E(ANGL)=348.995 | | E(DIHE)=2848.221 E(IMPR)=77.958 E(VDW )=1682.115 E(ELEC)=-26106.615 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=81.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20302.340 grad(E)=7.856 E(BOND)=760.683 E(ANGL)=345.657 | | E(DIHE)=2848.212 E(IMPR)=77.310 E(VDW )=1681.996 E(ELEC)=-26106.579 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=81.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20363.057 grad(E)=5.772 E(BOND)=730.596 E(ANGL)=320.822 | | E(DIHE)=2848.173 E(IMPR)=72.695 E(VDW )=1680.996 E(ELEC)=-26106.257 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=81.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20427.565 grad(E)=4.073 E(BOND)=690.469 E(ANGL)=299.893 | | E(DIHE)=2848.431 E(IMPR)=70.820 E(VDW )=1679.086 E(ELEC)=-26105.455 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=81.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20458.836 grad(E)=4.859 E(BOND)=667.205 E(ANGL)=290.582 | | E(DIHE)=2847.858 E(IMPR)=75.430 E(VDW )=1676.715 E(ELEC)=-26105.507 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=81.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-20458.996 grad(E)=4.527 E(BOND)=668.204 E(ANGL)=291.046 | | E(DIHE)=2847.889 E(IMPR)=73.610 E(VDW )=1676.862 E(ELEC)=-26105.504 | | E(HARM)=0.000 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=81.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20488.075 grad(E)=2.921 E(BOND)=657.643 E(ANGL)=282.784 | | E(DIHE)=2847.238 E(IMPR)=67.767 E(VDW )=1673.962 E(ELEC)=-26106.355 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=81.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-20488.239 grad(E)=2.699 E(BOND)=657.593 E(ANGL)=283.022 | | E(DIHE)=2847.277 E(IMPR)=67.142 E(VDW )=1674.146 E(ELEC)=-26106.296 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=81.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20501.729 grad(E)=1.899 E(BOND)=653.775 E(ANGL)=280.366 | | E(DIHE)=2847.019 E(IMPR)=63.440 E(VDW )=1672.287 E(ELEC)=-26107.528 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=80.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-20503.044 grad(E)=2.450 E(BOND)=653.001 E(ANGL)=279.826 | | E(DIHE)=2846.951 E(IMPR)=64.760 E(VDW )=1671.531 E(ELEC)=-26108.053 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=80.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20517.270 grad(E)=2.784 E(BOND)=648.735 E(ANGL)=276.418 | | E(DIHE)=2846.629 E(IMPR)=64.738 E(VDW )=1668.407 E(ELEC)=-26111.071 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20517.674 grad(E)=3.303 E(BOND)=648.483 E(ANGL)=276.095 | | E(DIHE)=2846.572 E(IMPR)=66.159 E(VDW )=1667.816 E(ELEC)=-26111.672 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=80.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20532.275 grad(E)=2.289 E(BOND)=648.075 E(ANGL)=274.035 | | E(DIHE)=2846.191 E(IMPR)=63.224 E(VDW )=1663.924 E(ELEC)=-26116.361 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-20532.275 grad(E)=2.284 E(BOND)=648.069 E(ANGL)=274.035 | | E(DIHE)=2846.192 E(IMPR)=63.211 E(VDW )=1663.932 E(ELEC)=-26116.351 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-20543.229 grad(E)=1.651 E(BOND)=646.897 E(ANGL)=271.500 | | E(DIHE)=2846.027 E(IMPR)=62.110 E(VDW )=1661.645 E(ELEC)=-26119.737 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=80.851 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-20548.454 grad(E)=2.365 E(BOND)=648.839 E(ANGL)=270.242 | | E(DIHE)=2845.874 E(IMPR)=63.816 E(VDW )=1658.877 E(ELEC)=-26124.171 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=80.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20563.370 grad(E)=3.169 E(BOND)=651.734 E(ANGL)=266.483 | | E(DIHE)=2845.921 E(IMPR)=66.459 E(VDW )=1653.855 E(ELEC)=-26135.566 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=80.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20563.462 grad(E)=2.934 E(BOND)=651.294 E(ANGL)=266.573 | | E(DIHE)=2845.912 E(IMPR)=65.558 E(VDW )=1654.184 E(ELEC)=-26134.743 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=80.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20578.206 grad(E)=2.524 E(BOND)=654.185 E(ANGL)=265.612 | | E(DIHE)=2845.882 E(IMPR)=64.814 E(VDW )=1650.209 E(ELEC)=-26146.690 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=81.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20578.210 grad(E)=2.481 E(BOND)=654.081 E(ANGL)=265.585 | | E(DIHE)=2845.882 E(IMPR)=64.684 E(VDW )=1650.268 E(ELEC)=-26146.489 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=81.127 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20590.391 grad(E)=2.102 E(BOND)=655.041 E(ANGL)=264.588 | | E(DIHE)=2845.675 E(IMPR)=63.452 E(VDW )=1647.908 E(ELEC)=-26154.918 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=81.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20590.692 grad(E)=2.446 E(BOND)=655.727 E(ANGL)=264.630 | | E(DIHE)=2845.647 E(IMPR)=64.343 E(VDW )=1647.536 E(ELEC)=-26156.461 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=81.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20597.054 grad(E)=3.074 E(BOND)=659.194 E(ANGL)=263.721 | | E(DIHE)=2845.171 E(IMPR)=66.202 E(VDW )=1645.622 E(ELEC)=-26164.993 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=81.510 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20598.918 grad(E)=1.928 E(BOND)=657.232 E(ANGL)=263.571 | | E(DIHE)=2845.315 E(IMPR)=63.110 E(VDW )=1646.147 E(ELEC)=-26162.252 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=81.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20605.499 grad(E)=1.351 E(BOND)=657.179 E(ANGL)=262.362 | | E(DIHE)=2845.135 E(IMPR)=61.523 E(VDW )=1645.299 E(ELEC)=-26164.958 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=81.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20606.097 grad(E)=1.731 E(BOND)=657.673 E(ANGL)=262.187 | | E(DIHE)=2845.075 E(IMPR)=62.043 E(VDW )=1645.003 E(ELEC)=-26166.052 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=81.470 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20612.069 grad(E)=2.064 E(BOND)=656.396 E(ANGL)=260.794 | | E(DIHE)=2844.768 E(IMPR)=62.670 E(VDW )=1644.051 E(ELEC)=-26168.652 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=81.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20612.075 grad(E)=2.132 E(BOND)=656.386 E(ANGL)=260.769 | | E(DIHE)=2844.759 E(IMPR)=62.822 E(VDW )=1644.023 E(ELEC)=-26168.738 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=81.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20620.114 grad(E)=1.336 E(BOND)=654.727 E(ANGL)=260.167 | | E(DIHE)=2844.343 E(IMPR)=61.253 E(VDW )=1643.124 E(ELEC)=-26171.633 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=81.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20621.200 grad(E)=1.702 E(BOND)=654.666 E(ANGL)=260.453 | | E(DIHE)=2844.147 E(IMPR)=61.997 E(VDW )=1642.760 E(ELEC)=-26173.151 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=81.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20629.201 grad(E)=1.083 E(BOND)=652.117 E(ANGL)=260.077 | | E(DIHE)=2844.003 E(IMPR)=60.889 E(VDW )=1642.087 E(ELEC)=-26176.528 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=81.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20630.512 grad(E)=1.399 E(BOND)=651.927 E(ANGL)=260.577 | | E(DIHE)=2843.944 E(IMPR)=61.435 E(VDW )=1641.818 E(ELEC)=-26178.548 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=81.967 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20635.718 grad(E)=1.785 E(BOND)=650.611 E(ANGL)=258.919 | | E(DIHE)=2843.947 E(IMPR)=61.883 E(VDW )=1641.469 E(ELEC)=-26181.410 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=82.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20635.878 grad(E)=1.508 E(BOND)=650.534 E(ANGL)=259.000 | | E(DIHE)=2843.938 E(IMPR)=61.365 E(VDW )=1641.499 E(ELEC)=-26180.990 | | E(HARM)=0.000 E(CDIH)=6.488 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-20638.539 grad(E)=2.579 E(BOND)=649.780 E(ANGL)=257.914 | | E(DIHE)=2844.111 E(IMPR)=63.451 E(VDW )=1641.460 E(ELEC)=-26184.316 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=82.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20639.446 grad(E)=1.638 E(BOND)=649.794 E(ANGL)=258.104 | | E(DIHE)=2844.047 E(IMPR)=61.416 E(VDW )=1641.443 E(ELEC)=-26183.205 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=82.450 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20644.803 grad(E)=1.149 E(BOND)=649.330 E(ANGL)=257.430 | | E(DIHE)=2844.141 E(IMPR)=60.309 E(VDW )=1641.669 E(ELEC)=-26186.659 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=82.536 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20646.604 grad(E)=1.611 E(BOND)=649.918 E(ANGL)=257.442 | | E(DIHE)=2844.272 E(IMPR)=60.818 E(VDW )=1642.028 E(ELEC)=-26190.112 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=82.636 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-20650.308 grad(E)=2.673 E(BOND)=652.189 E(ANGL)=257.989 | | E(DIHE)=2844.194 E(IMPR)=63.294 E(VDW )=1643.330 E(ELEC)=-26200.238 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=82.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20651.332 grad(E)=1.752 E(BOND)=651.099 E(ANGL)=257.568 | | E(DIHE)=2844.202 E(IMPR)=61.021 E(VDW )=1642.860 E(ELEC)=-26197.033 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=82.690 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20656.293 grad(E)=1.415 E(BOND)=653.017 E(ANGL)=257.702 | | E(DIHE)=2844.072 E(IMPR)=60.847 E(VDW )=1644.012 E(ELEC)=-26204.802 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=82.695 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20656.305 grad(E)=1.486 E(BOND)=653.171 E(ANGL)=257.742 | | E(DIHE)=2844.067 E(IMPR)=60.984 E(VDW )=1644.079 E(ELEC)=-26205.204 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=82.696 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20661.264 grad(E)=1.036 E(BOND)=653.826 E(ANGL)=257.149 | | E(DIHE)=2843.878 E(IMPR)=60.373 E(VDW )=1645.160 E(ELEC)=-26210.425 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=82.641 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20662.132 grad(E)=1.404 E(BOND)=654.857 E(ANGL)=257.164 | | E(DIHE)=2843.794 E(IMPR)=61.087 E(VDW )=1645.921 E(ELEC)=-26213.691 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=82.611 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20666.542 grad(E)=1.741 E(BOND)=655.400 E(ANGL)=256.190 | | E(DIHE)=2843.373 E(IMPR)=61.938 E(VDW )=1647.826 E(ELEC)=-26219.868 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=82.445 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20666.647 grad(E)=1.500 E(BOND)=655.157 E(ANGL)=256.217 | | E(DIHE)=2843.424 E(IMPR)=61.445 E(VDW )=1647.554 E(ELEC)=-26219.055 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=82.466 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20670.195 grad(E)=1.496 E(BOND)=656.211 E(ANGL)=255.765 | | E(DIHE)=2843.190 E(IMPR)=61.361 E(VDW )=1649.318 E(ELEC)=-26224.605 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=82.315 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20670.366 grad(E)=1.204 E(BOND)=655.855 E(ANGL)=255.745 | | E(DIHE)=2843.225 E(IMPR)=60.884 E(VDW )=1648.986 E(ELEC)=-26223.629 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=82.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20673.434 grad(E)=1.057 E(BOND)=656.063 E(ANGL)=255.627 | | E(DIHE)=2843.136 E(IMPR)=60.368 E(VDW )=1649.942 E(ELEC)=-26227.156 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=82.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20673.698 grad(E)=1.393 E(BOND)=656.372 E(ANGL)=255.732 | | E(DIHE)=2843.108 E(IMPR)=60.684 E(VDW )=1650.340 E(ELEC)=-26228.534 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=82.274 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20676.390 grad(E)=1.530 E(BOND)=656.782 E(ANGL)=255.960 | | E(DIHE)=2843.041 E(IMPR)=60.513 E(VDW )=1651.792 E(ELEC)=-26233.109 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=82.257 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20676.493 grad(E)=1.264 E(BOND)=656.627 E(ANGL)=255.862 | | E(DIHE)=2843.049 E(IMPR)=60.174 E(VDW )=1651.547 E(ELEC)=-26232.374 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=82.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20679.861 grad(E)=0.896 E(BOND)=655.506 E(ANGL)=255.474 | | E(DIHE)=2842.946 E(IMPR)=59.597 E(VDW )=1652.651 E(ELEC)=-26234.630 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=82.285 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-20680.785 grad(E)=1.264 E(BOND)=655.068 E(ANGL)=255.535 | | E(DIHE)=2842.877 E(IMPR)=60.042 E(VDW )=1653.675 E(ELEC)=-26236.574 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=82.314 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-20682.613 grad(E)=2.077 E(BOND)=653.130 E(ANGL)=255.180 | | E(DIHE)=2842.590 E(IMPR)=61.402 E(VDW )=1656.060 E(ELEC)=-26239.581 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=82.436 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-20683.510 grad(E)=1.237 E(BOND)=653.548 E(ANGL)=255.120 | | E(DIHE)=2842.687 E(IMPR)=59.874 E(VDW )=1655.156 E(ELEC)=-26238.489 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=82.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20685.881 grad(E)=1.040 E(BOND)=652.427 E(ANGL)=254.566 | | E(DIHE)=2842.494 E(IMPR)=59.954 E(VDW )=1656.616 E(ELEC)=-26240.573 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=82.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20685.902 grad(E)=0.945 E(BOND)=652.474 E(ANGL)=254.584 | | E(DIHE)=2842.509 E(IMPR)=59.810 E(VDW )=1656.487 E(ELEC)=-26240.395 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=82.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20687.993 grad(E)=0.644 E(BOND)=652.341 E(ANGL)=254.291 | | E(DIHE)=2842.399 E(IMPR)=59.514 E(VDW )=1657.305 E(ELEC)=-26242.524 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=82.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-20688.683 grad(E)=0.874 E(BOND)=652.669 E(ANGL)=254.293 | | E(DIHE)=2842.299 E(IMPR)=59.787 E(VDW )=1658.152 E(ELEC)=-26244.635 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=82.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-20691.597 grad(E)=0.906 E(BOND)=653.151 E(ANGL)=254.379 | | E(DIHE)=2842.116 E(IMPR)=59.681 E(VDW )=1659.823 E(ELEC)=-26249.520 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=82.538 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-20691.752 grad(E)=1.141 E(BOND)=653.527 E(ANGL)=254.564 | | E(DIHE)=2842.070 E(IMPR)=59.902 E(VDW )=1660.329 E(ELEC)=-26250.935 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=82.544 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-20692.557 grad(E)=2.146 E(BOND)=654.685 E(ANGL)=254.666 | | E(DIHE)=2841.765 E(IMPR)=61.530 E(VDW )=1662.698 E(ELEC)=-26256.776 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=82.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20693.519 grad(E)=1.136 E(BOND)=654.035 E(ANGL)=254.509 | | E(DIHE)=2841.889 E(IMPR)=59.845 E(VDW )=1661.667 E(ELEC)=-26254.298 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=82.555 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20696.003 grad(E)=0.725 E(BOND)=654.222 E(ANGL)=253.988 | | E(DIHE)=2841.712 E(IMPR)=59.507 E(VDW )=1662.996 E(ELEC)=-26257.307 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=82.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20696.529 grad(E)=0.941 E(BOND)=654.776 E(ANGL)=253.894 | | E(DIHE)=2841.600 E(IMPR)=59.743 E(VDW )=1663.995 E(ELEC)=-26259.465 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=82.572 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20698.606 grad(E)=1.060 E(BOND)=655.242 E(ANGL)=253.538 | | E(DIHE)=2841.442 E(IMPR)=59.864 E(VDW )=1665.806 E(ELEC)=-26263.398 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=82.562 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-20698.606 grad(E)=1.066 E(BOND)=655.248 E(ANGL)=253.537 | | E(DIHE)=2841.442 E(IMPR)=59.872 E(VDW )=1665.817 E(ELEC)=-26263.422 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=82.562 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20700.375 grad(E)=1.149 E(BOND)=656.124 E(ANGL)=253.600 | | E(DIHE)=2841.295 E(IMPR)=59.937 E(VDW )=1667.804 E(ELEC)=-26267.992 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=82.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20700.415 grad(E)=0.991 E(BOND)=655.957 E(ANGL)=253.557 | | E(DIHE)=2841.312 E(IMPR)=59.760 E(VDW )=1667.541 E(ELEC)=-26267.403 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=82.536 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20702.501 grad(E)=0.678 E(BOND)=656.447 E(ANGL)=253.755 | | E(DIHE)=2841.176 E(IMPR)=59.278 E(VDW )=1669.058 E(ELEC)=-26271.061 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=82.510 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-20702.758 grad(E)=0.887 E(BOND)=656.892 E(ANGL)=253.978 | | E(DIHE)=2841.131 E(IMPR)=59.434 E(VDW )=1669.834 E(ELEC)=-26272.871 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=82.499 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-20705.161 grad(E)=0.679 E(BOND)=656.621 E(ANGL)=253.926 | | E(DIHE)=2840.790 E(IMPR)=59.237 E(VDW )=1671.685 E(ELEC)=-26276.307 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=82.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-20705.369 grad(E)=0.880 E(BOND)=656.772 E(ANGL)=254.073 | | E(DIHE)=2840.673 E(IMPR)=59.411 E(VDW )=1672.438 E(ELEC)=-26277.653 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=82.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-20706.277 grad(E)=1.885 E(BOND)=655.215 E(ANGL)=253.790 | | E(DIHE)=2840.600 E(IMPR)=60.967 E(VDW )=1675.056 E(ELEC)=-26280.863 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=82.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0002 ----------------------- | Etotal =-20706.929 grad(E)=1.092 E(BOND)=655.654 E(ANGL)=253.782 | | E(DIHE)=2840.623 E(IMPR)=59.676 E(VDW )=1674.006 E(ELEC)=-26279.607 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=82.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20708.764 grad(E)=0.681 E(BOND)=654.561 E(ANGL)=253.596 | | E(DIHE)=2840.625 E(IMPR)=59.437 E(VDW )=1675.547 E(ELEC)=-26281.496 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=82.691 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20708.823 grad(E)=0.794 E(BOND)=654.419 E(ANGL)=253.612 | | E(DIHE)=2840.630 E(IMPR)=59.554 E(VDW )=1675.887 E(ELEC)=-26281.900 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=82.712 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20710.246 grad(E)=0.659 E(BOND)=654.032 E(ANGL)=253.698 | | E(DIHE)=2840.504 E(IMPR)=59.536 E(VDW )=1676.770 E(ELEC)=-26283.824 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=82.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-20710.556 grad(E)=0.983 E(BOND)=653.928 E(ANGL)=253.887 | | E(DIHE)=2840.419 E(IMPR)=59.914 E(VDW )=1677.437 E(ELEC)=-26285.231 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=82.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20711.616 grad(E)=1.172 E(BOND)=654.087 E(ANGL)=254.463 | | E(DIHE)=2840.193 E(IMPR)=60.149 E(VDW )=1679.053 E(ELEC)=-26288.805 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=82.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-20711.805 grad(E)=0.798 E(BOND)=653.958 E(ANGL)=254.244 | | E(DIHE)=2840.254 E(IMPR)=59.757 E(VDW )=1678.592 E(ELEC)=-26287.807 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=82.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20713.071 grad(E)=0.554 E(BOND)=653.797 E(ANGL)=254.059 | | E(DIHE)=2840.185 E(IMPR)=59.562 E(VDW )=1679.377 E(ELEC)=-26289.288 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=82.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-20713.585 grad(E)=0.757 E(BOND)=653.880 E(ANGL)=254.024 | | E(DIHE)=2840.115 E(IMPR)=59.791 E(VDW )=1680.316 E(ELEC)=-26291.004 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=82.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-20715.471 grad(E)=0.684 E(BOND)=653.701 E(ANGL)=253.389 | | E(DIHE)=2839.997 E(IMPR)=59.539 E(VDW )=1682.114 E(ELEC)=-26293.524 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=83.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20715.533 grad(E)=0.816 E(BOND)=653.767 E(ANGL)=253.317 | | E(DIHE)=2839.974 E(IMPR)=59.641 E(VDW )=1682.514 E(ELEC)=-26294.068 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=83.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-20716.843 grad(E)=1.304 E(BOND)=654.591 E(ANGL)=252.975 | | E(DIHE)=2839.782 E(IMPR)=60.074 E(VDW )=1684.818 E(ELEC)=-26298.473 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=83.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-20717.000 grad(E)=0.961 E(BOND)=654.293 E(ANGL)=252.998 | | E(DIHE)=2839.827 E(IMPR)=59.664 E(VDW )=1684.238 E(ELEC)=-26297.390 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=83.044 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20718.390 grad(E)=0.836 E(BOND)=655.375 E(ANGL)=252.933 | | E(DIHE)=2839.623 E(IMPR)=59.591 E(VDW )=1686.046 E(ELEC)=-26301.393 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=83.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-20718.394 grad(E)=0.793 E(BOND)=655.306 E(ANGL)=252.926 | | E(DIHE)=2839.632 E(IMPR)=59.549 E(VDW )=1685.954 E(ELEC)=-26301.194 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=83.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20719.614 grad(E)=0.662 E(BOND)=655.875 E(ANGL)=252.740 | | E(DIHE)=2839.580 E(IMPR)=59.478 E(VDW )=1687.169 E(ELEC)=-26303.904 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=83.042 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-20719.721 grad(E)=0.870 E(BOND)=656.183 E(ANGL)=252.716 | | E(DIHE)=2839.561 E(IMPR)=59.679 E(VDW )=1687.660 E(ELEC)=-26304.978 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=83.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20720.947 grad(E)=0.787 E(BOND)=656.771 E(ANGL)=252.424 | | E(DIHE)=2839.636 E(IMPR)=59.513 E(VDW )=1689.508 E(ELEC)=-26308.263 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=83.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20720.954 grad(E)=0.729 E(BOND)=656.710 E(ANGL)=252.433 | | E(DIHE)=2839.630 E(IMPR)=59.467 E(VDW )=1689.376 E(ELEC)=-26308.033 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=83.019 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20722.195 grad(E)=0.566 E(BOND)=656.377 E(ANGL)=252.079 | | E(DIHE)=2839.696 E(IMPR)=59.240 E(VDW )=1690.702 E(ELEC)=-26309.748 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=83.007 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-20722.480 grad(E)=0.827 E(BOND)=656.301 E(ANGL)=251.934 | | E(DIHE)=2839.750 E(IMPR)=59.391 E(VDW )=1691.727 E(ELEC)=-26311.045 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=83.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-20723.383 grad(E)=1.179 E(BOND)=655.959 E(ANGL)=251.908 | | E(DIHE)=2839.859 E(IMPR)=59.643 E(VDW )=1694.255 E(ELEC)=-26314.496 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=82.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-20723.563 grad(E)=0.802 E(BOND)=655.988 E(ANGL)=251.869 | | E(DIHE)=2839.826 E(IMPR)=59.261 E(VDW )=1693.514 E(ELEC)=-26313.500 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=82.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20724.926 grad(E)=0.547 E(BOND)=655.771 E(ANGL)=251.973 | | E(DIHE)=2839.831 E(IMPR)=59.033 E(VDW )=1695.306 E(ELEC)=-26316.327 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=82.969 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-20725.104 grad(E)=0.718 E(BOND)=655.803 E(ANGL)=252.125 | | E(DIHE)=2839.838 E(IMPR)=59.169 E(VDW )=1696.242 E(ELEC)=-26317.776 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=82.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-20726.453 grad(E)=0.671 E(BOND)=655.593 E(ANGL)=252.299 | | E(DIHE)=2839.782 E(IMPR)=59.110 E(VDW )=1698.601 E(ELEC)=-26321.262 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=82.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-20726.465 grad(E)=0.736 E(BOND)=655.603 E(ANGL)=252.338 | | E(DIHE)=2839.778 E(IMPR)=59.171 E(VDW )=1698.846 E(ELEC)=-26321.618 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=82.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20727.145 grad(E)=1.263 E(BOND)=655.276 E(ANGL)=252.080 | | E(DIHE)=2839.623 E(IMPR)=59.909 E(VDW )=1701.528 E(ELEC)=-26324.869 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=82.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20727.372 grad(E)=0.806 E(BOND)=655.307 E(ANGL)=252.115 | | E(DIHE)=2839.673 E(IMPR)=59.353 E(VDW )=1700.626 E(ELEC)=-26323.789 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=82.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20728.414 grad(E)=0.555 E(BOND)=655.042 E(ANGL)=251.745 | | E(DIHE)=2839.534 E(IMPR)=59.386 E(VDW )=1702.401 E(ELEC)=-26325.804 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=82.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-20728.437 grad(E)=0.636 E(BOND)=655.029 E(ANGL)=251.704 | | E(DIHE)=2839.511 E(IMPR)=59.486 E(VDW )=1702.713 E(ELEC)=-26326.153 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=82.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20729.448 grad(E)=0.473 E(BOND)=654.955 E(ANGL)=251.562 | | E(DIHE)=2839.418 E(IMPR)=59.281 E(VDW )=1704.003 E(ELEC)=-26327.926 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=82.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-20729.826 grad(E)=0.704 E(BOND)=655.116 E(ANGL)=251.564 | | E(DIHE)=2839.320 E(IMPR)=59.339 E(VDW )=1705.429 E(ELEC)=-26329.852 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=82.810 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20730.176 grad(E)=1.412 E(BOND)=655.956 E(ANGL)=251.857 | | E(DIHE)=2839.257 E(IMPR)=59.831 E(VDW )=1708.146 E(ELEC)=-26334.438 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=82.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-20730.620 grad(E)=0.750 E(BOND)=655.508 E(ANGL)=251.676 | | E(DIHE)=2839.282 E(IMPR)=59.189 E(VDW )=1706.975 E(ELEC)=-26332.481 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=82.798 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.733 grad(E)=0.479 E(BOND)=656.055 E(ANGL)=251.864 | | E(DIHE)=2839.290 E(IMPR)=58.689 E(VDW )=1708.542 E(ELEC)=-26335.373 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=82.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20731.947 grad(E)=0.622 E(BOND)=656.599 E(ANGL)=252.099 | | E(DIHE)=2839.300 E(IMPR)=58.569 E(VDW )=1709.606 E(ELEC)=-26337.307 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=82.782 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20733.179 grad(E)=0.486 E(BOND)=656.845 E(ANGL)=251.818 | | E(DIHE)=2839.188 E(IMPR)=58.440 E(VDW )=1711.284 E(ELEC)=-26339.940 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=82.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20733.348 grad(E)=0.666 E(BOND)=657.145 E(ANGL)=251.780 | | E(DIHE)=2839.135 E(IMPR)=58.544 E(VDW )=1712.189 E(ELEC)=-26341.334 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=82.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-20733.751 grad(E)=1.398 E(BOND)=657.339 E(ANGL)=251.202 | | E(DIHE)=2838.929 E(IMPR)=59.644 E(VDW )=1714.662 E(ELEC)=-26344.752 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=82.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0002 ----------------------- | Etotal =-20734.166 grad(E)=0.768 E(BOND)=657.159 E(ANGL)=251.381 | | E(DIHE)=2839.011 E(IMPR)=58.785 E(VDW )=1713.624 E(ELEC)=-26343.335 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=82.771 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20735.084 grad(E)=0.569 E(BOND)=657.155 E(ANGL)=251.052 | | E(DIHE)=2838.957 E(IMPR)=58.943 E(VDW )=1715.014 E(ELEC)=-26345.433 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=82.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-20735.098 grad(E)=0.639 E(BOND)=657.180 E(ANGL)=251.021 | | E(DIHE)=2838.951 E(IMPR)=59.032 E(VDW )=1715.209 E(ELEC)=-26345.723 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=82.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20735.999 grad(E)=0.474 E(BOND)=657.215 E(ANGL)=251.003 | | E(DIHE)=2838.998 E(IMPR)=59.018 E(VDW )=1716.256 E(ELEC)=-26347.749 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=82.856 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-20736.165 grad(E)=0.661 E(BOND)=657.347 E(ANGL)=251.063 | | E(DIHE)=2839.035 E(IMPR)=59.223 E(VDW )=1716.944 E(ELEC)=-26349.058 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=82.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-20736.924 grad(E)=0.985 E(BOND)=657.320 E(ANGL)=251.300 | | E(DIHE)=2839.081 E(IMPR)=59.479 E(VDW )=1718.729 E(ELEC)=-26352.186 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=82.975 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-20736.993 grad(E)=0.750 E(BOND)=657.286 E(ANGL)=251.218 | | E(DIHE)=2839.070 E(IMPR)=59.262 E(VDW )=1718.325 E(ELEC)=-26351.488 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=82.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20738.016 grad(E)=0.488 E(BOND)=656.995 E(ANGL)=251.359 | | E(DIHE)=2839.086 E(IMPR)=58.775 E(VDW )=1719.781 E(ELEC)=-26353.402 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=83.007 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20738.076 grad(E)=0.595 E(BOND)=656.972 E(ANGL)=251.448 | | E(DIHE)=2839.094 E(IMPR)=58.753 E(VDW )=1720.235 E(ELEC)=-26353.987 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=83.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20738.937 grad(E)=0.511 E(BOND)=656.299 E(ANGL)=251.258 | | E(DIHE)=2839.081 E(IMPR)=58.449 E(VDW )=1721.477 E(ELEC)=-26354.887 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=83.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-20739.001 grad(E)=0.660 E(BOND)=656.121 E(ANGL)=251.233 | | E(DIHE)=2839.079 E(IMPR)=58.467 E(VDW )=1721.924 E(ELEC)=-26355.205 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=83.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20739.694 grad(E)=0.745 E(BOND)=655.683 E(ANGL)=251.189 | | E(DIHE)=2839.069 E(IMPR)=58.286 E(VDW )=1723.623 E(ELEC)=-26356.891 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=83.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-20739.741 grad(E)=0.581 E(BOND)=655.735 E(ANGL)=251.174 | | E(DIHE)=2839.070 E(IMPR)=58.204 E(VDW )=1723.279 E(ELEC)=-26356.553 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=83.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20740.518 grad(E)=0.452 E(BOND)=655.801 E(ANGL)=251.217 | | E(DIHE)=2839.084 E(IMPR)=58.113 E(VDW )=1724.301 E(ELEC)=-26358.372 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=83.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-20740.633 grad(E)=0.625 E(BOND)=655.928 E(ANGL)=251.300 | | E(DIHE)=2839.095 E(IMPR)=58.218 E(VDW )=1724.880 E(ELEC)=-26359.389 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=83.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20741.167 grad(E)=0.973 E(BOND)=656.454 E(ANGL)=251.338 | | E(DIHE)=2839.107 E(IMPR)=58.592 E(VDW )=1726.491 E(ELEC)=-26362.476 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=83.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-20741.270 grad(E)=0.671 E(BOND)=656.260 E(ANGL)=251.301 | | E(DIHE)=2839.102 E(IMPR)=58.306 E(VDW )=1726.026 E(ELEC)=-26361.594 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=83.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.035 grad(E)=0.476 E(BOND)=656.531 E(ANGL)=251.106 | | E(DIHE)=2839.094 E(IMPR)=58.266 E(VDW )=1727.226 E(ELEC)=-26363.576 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=83.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-20742.068 grad(E)=0.572 E(BOND)=656.636 E(ANGL)=251.078 | | E(DIHE)=2839.093 E(IMPR)=58.352 E(VDW )=1727.533 E(ELEC)=-26364.077 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=83.054 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.879 grad(E)=0.398 E(BOND)=656.715 E(ANGL)=250.648 | | E(DIHE)=2839.152 E(IMPR)=58.104 E(VDW )=1728.627 E(ELEC)=-26365.454 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=83.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-20743.035 grad(E)=0.542 E(BOND)=656.890 E(ANGL)=250.435 | | E(DIHE)=2839.195 E(IMPR)=58.104 E(VDW )=1729.373 E(ELEC)=-26366.376 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=83.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20743.708 grad(E)=0.844 E(BOND)=657.368 E(ANGL)=249.944 | | E(DIHE)=2839.311 E(IMPR)=58.179 E(VDW )=1730.873 E(ELEC)=-26368.817 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=83.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-20743.744 grad(E)=0.681 E(BOND)=657.243 E(ANGL)=250.010 | | E(DIHE)=2839.289 E(IMPR)=58.072 E(VDW )=1730.594 E(ELEC)=-26368.369 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=83.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20744.435 grad(E)=0.529 E(BOND)=657.754 E(ANGL)=249.867 | | E(DIHE)=2839.333 E(IMPR)=57.975 E(VDW )=1731.727 E(ELEC)=-26370.594 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=83.238 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20744.436 grad(E)=0.516 E(BOND)=657.738 E(ANGL)=249.868 | | E(DIHE)=2839.332 E(IMPR)=57.967 E(VDW )=1731.700 E(ELEC)=-26370.542 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=83.236 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20745.049 grad(E)=0.382 E(BOND)=657.773 E(ANGL)=249.984 | | E(DIHE)=2839.324 E(IMPR)=57.873 E(VDW )=1732.312 E(ELEC)=-26371.844 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=83.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-20745.326 grad(E)=0.565 E(BOND)=657.990 E(ANGL)=250.238 | | E(DIHE)=2839.319 E(IMPR)=57.940 E(VDW )=1733.095 E(ELEC)=-26373.480 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=83.314 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-20745.592 grad(E)=1.156 E(BOND)=657.926 E(ANGL)=250.255 | | E(DIHE)=2839.359 E(IMPR)=58.323 E(VDW )=1734.379 E(ELEC)=-26375.466 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=83.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-20745.850 grad(E)=0.639 E(BOND)=657.896 E(ANGL)=250.213 | | E(DIHE)=2839.340 E(IMPR)=57.902 E(VDW )=1733.845 E(ELEC)=-26374.651 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=83.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.529 grad(E)=0.414 E(BOND)=657.646 E(ANGL)=249.960 | | E(DIHE)=2839.365 E(IMPR)=57.801 E(VDW )=1734.499 E(ELEC)=-26375.418 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=83.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20746.596 grad(E)=0.525 E(BOND)=657.597 E(ANGL)=249.891 | | E(DIHE)=2839.378 E(IMPR)=57.874 E(VDW )=1734.780 E(ELEC)=-26375.742 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=83.410 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-20747.265 grad(E)=0.396 E(BOND)=657.388 E(ANGL)=249.675 | | E(DIHE)=2839.346 E(IMPR)=57.924 E(VDW )=1735.294 E(ELEC)=-26376.491 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=83.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-20747.350 grad(E)=0.533 E(BOND)=657.351 E(ANGL)=249.608 | | E(DIHE)=2839.336 E(IMPR)=58.076 E(VDW )=1735.558 E(ELEC)=-26376.866 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=83.406 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20747.838 grad(E)=0.826 E(BOND)=657.353 E(ANGL)=249.796 | | E(DIHE)=2839.316 E(IMPR)=58.374 E(VDW )=1736.376 E(ELEC)=-26378.594 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=83.375 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-20747.907 grad(E)=0.595 E(BOND)=657.312 E(ANGL)=249.720 | | E(DIHE)=2839.320 E(IMPR)=58.174 E(VDW )=1736.160 E(ELEC)=-26378.145 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=83.383 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20748.508 grad(E)=0.447 E(BOND)=657.374 E(ANGL)=249.977 | | E(DIHE)=2839.327 E(IMPR)=58.057 E(VDW )=1736.767 E(ELEC)=-26379.555 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=83.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-20748.512 grad(E)=0.482 E(BOND)=657.390 E(ANGL)=250.006 | | E(DIHE)=2839.328 E(IMPR)=58.074 E(VDW )=1736.819 E(ELEC)=-26379.673 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=83.365 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-20749.082 grad(E)=0.351 E(BOND)=657.286 E(ANGL)=250.057 | | E(DIHE)=2839.297 E(IMPR)=57.905 E(VDW )=1737.241 E(ELEC)=-26380.439 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=83.372 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-20749.224 grad(E)=0.499 E(BOND)=657.306 E(ANGL)=250.161 | | E(DIHE)=2839.277 E(IMPR)=57.902 E(VDW )=1737.587 E(ELEC)=-26381.052 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=83.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-20749.585 grad(E)=0.866 E(BOND)=657.234 E(ANGL)=250.233 | | E(DIHE)=2839.226 E(IMPR)=57.931 E(VDW )=1738.339 E(ELEC)=-26382.129 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=83.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-20749.701 grad(E)=0.557 E(BOND)=657.216 E(ANGL)=250.182 | | E(DIHE)=2839.242 E(IMPR)=57.762 E(VDW )=1738.087 E(ELEC)=-26381.776 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=83.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20750.244 grad(E)=0.454 E(BOND)=657.294 E(ANGL)=250.175 | | E(DIHE)=2839.194 E(IMPR)=57.639 E(VDW )=1738.604 E(ELEC)=-26382.676 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=83.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20750.255 grad(E)=0.519 E(BOND)=657.325 E(ANGL)=250.186 | | E(DIHE)=2839.187 E(IMPR)=57.663 E(VDW )=1738.689 E(ELEC)=-26382.820 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=83.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20750.760 grad(E)=0.522 E(BOND)=657.761 E(ANGL)=250.171 | | E(DIHE)=2839.122 E(IMPR)=57.701 E(VDW )=1739.276 E(ELEC)=-26384.221 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=83.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-20750.762 grad(E)=0.549 E(BOND)=657.789 E(ANGL)=250.173 | | E(DIHE)=2839.118 E(IMPR)=57.719 E(VDW )=1739.307 E(ELEC)=-26384.294 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=83.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20751.312 grad(E)=0.426 E(BOND)=658.409 E(ANGL)=250.148 | | E(DIHE)=2839.085 E(IMPR)=57.771 E(VDW )=1739.920 E(ELEC)=-26385.995 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=83.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-20751.316 grad(E)=0.463 E(BOND)=658.478 E(ANGL)=250.153 | | E(DIHE)=2839.082 E(IMPR)=57.803 E(VDW )=1739.978 E(ELEC)=-26386.153 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=83.144 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20751.869 grad(E)=0.328 E(BOND)=658.621 E(ANGL)=250.087 | | E(DIHE)=2839.069 E(IMPR)=57.799 E(VDW )=1740.402 E(ELEC)=-26387.159 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=83.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20751.980 grad(E)=0.450 E(BOND)=658.809 E(ANGL)=250.097 | | E(DIHE)=2839.062 E(IMPR)=57.906 E(VDW )=1740.700 E(ELEC)=-26387.848 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=83.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-20752.481 grad(E)=0.686 E(BOND)=658.421 E(ANGL)=249.965 | | E(DIHE)=2839.046 E(IMPR)=58.078 E(VDW )=1741.273 E(ELEC)=-26388.498 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=83.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20752.503 grad(E)=0.564 E(BOND)=658.461 E(ANGL)=249.972 | | E(DIHE)=2839.049 E(IMPR)=57.987 E(VDW )=1741.174 E(ELEC)=-26388.389 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=83.071 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20752.945 grad(E)=0.525 E(BOND)=658.186 E(ANGL)=249.963 | | E(DIHE)=2839.075 E(IMPR)=57.872 E(VDW )=1741.628 E(ELEC)=-26388.883 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=83.071 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20752.956 grad(E)=0.450 E(BOND)=658.209 E(ANGL)=249.955 | | E(DIHE)=2839.071 E(IMPR)=57.844 E(VDW )=1741.567 E(ELEC)=-26388.818 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=83.071 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.395 grad(E)=0.324 E(BOND)=658.157 E(ANGL)=249.967 | | E(DIHE)=2839.096 E(IMPR)=57.720 E(VDW )=1741.774 E(ELEC)=-26389.333 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=83.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.551 grad(E)=0.465 E(BOND)=658.195 E(ANGL)=250.040 | | E(DIHE)=2839.125 E(IMPR)=57.722 E(VDW )=1741.998 E(ELEC)=-26389.869 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=83.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-20753.808 grad(E)=0.897 E(BOND)=658.247 E(ANGL)=250.080 | | E(DIHE)=2839.202 E(IMPR)=58.071 E(VDW )=1742.278 E(ELEC)=-26390.997 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=83.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-20753.931 grad(E)=0.546 E(BOND)=658.194 E(ANGL)=250.043 | | E(DIHE)=2839.173 E(IMPR)=57.793 E(VDW )=1742.174 E(ELEC)=-26390.590 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=83.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20754.412 grad(E)=0.346 E(BOND)=658.112 E(ANGL)=250.011 | | E(DIHE)=2839.187 E(IMPR)=57.775 E(VDW )=1742.304 E(ELEC)=-26391.151 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=83.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20754.450 grad(E)=0.426 E(BOND)=658.116 E(ANGL)=250.023 | | E(DIHE)=2839.193 E(IMPR)=57.844 E(VDW )=1742.355 E(ELEC)=-26391.357 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=83.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-20754.896 grad(E)=0.309 E(BOND)=657.781 E(ANGL)=249.910 | | E(DIHE)=2839.116 E(IMPR)=57.796 E(VDW )=1742.418 E(ELEC)=-26391.360 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=83.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-20754.983 grad(E)=0.431 E(BOND)=657.616 E(ANGL)=249.873 | | E(DIHE)=2839.067 E(IMPR)=57.864 E(VDW )=1742.466 E(ELEC)=-26391.360 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=83.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-20755.380 grad(E)=0.638 E(BOND)=657.353 E(ANGL)=249.803 | | E(DIHE)=2839.088 E(IMPR)=57.884 E(VDW )=1742.525 E(ELEC)=-26391.566 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=83.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-20755.408 grad(E)=0.500 E(BOND)=657.382 E(ANGL)=249.802 | | E(DIHE)=2839.083 E(IMPR)=57.816 E(VDW )=1742.512 E(ELEC)=-26391.525 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=83.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20755.798 grad(E)=0.475 E(BOND)=657.485 E(ANGL)=249.879 | | E(DIHE)=2839.147 E(IMPR)=57.757 E(VDW )=1742.570 E(ELEC)=-26392.120 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=83.247 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20755.801 grad(E)=0.438 E(BOND)=657.472 E(ANGL)=249.869 | | E(DIHE)=2839.142 E(IMPR)=57.740 E(VDW )=1742.566 E(ELEC)=-26392.075 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=83.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20756.233 grad(E)=0.298 E(BOND)=657.715 E(ANGL)=249.955 | | E(DIHE)=2839.185 E(IMPR)=57.696 E(VDW )=1742.606 E(ELEC)=-26392.787 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=83.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-20756.328 grad(E)=0.404 E(BOND)=657.962 E(ANGL)=250.064 | | E(DIHE)=2839.219 E(IMPR)=57.761 E(VDW )=1742.640 E(ELEC)=-26393.308 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=83.132 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-20756.665 grad(E)=0.650 E(BOND)=658.154 E(ANGL)=249.971 | | E(DIHE)=2839.261 E(IMPR)=57.958 E(VDW )=1742.676 E(ELEC)=-26393.947 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=83.055 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-20756.686 grad(E)=0.517 E(BOND)=658.099 E(ANGL)=249.979 | | E(DIHE)=2839.252 E(IMPR)=57.863 E(VDW )=1742.668 E(ELEC)=-26393.822 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=83.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20757.077 grad(E)=0.374 E(BOND)=658.139 E(ANGL)=249.838 | | E(DIHE)=2839.288 E(IMPR)=57.816 E(VDW )=1742.707 E(ELEC)=-26394.135 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=83.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-20757.080 grad(E)=0.407 E(BOND)=658.151 E(ANGL)=249.829 | | E(DIHE)=2839.292 E(IMPR)=57.832 E(VDW )=1742.711 E(ELEC)=-26394.166 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=83.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20757.427 grad(E)=0.312 E(BOND)=658.066 E(ANGL)=249.691 | | E(DIHE)=2839.348 E(IMPR)=57.809 E(VDW )=1742.720 E(ELEC)=-26394.360 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=83.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-20757.500 grad(E)=0.448 E(BOND)=658.049 E(ANGL)=249.619 | | E(DIHE)=2839.390 E(IMPR)=57.887 E(VDW )=1742.730 E(ELEC)=-26394.497 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=83.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20757.850 grad(E)=0.492 E(BOND)=658.115 E(ANGL)=249.510 | | E(DIHE)=2839.466 E(IMPR)=57.999 E(VDW )=1742.739 E(ELEC)=-26395.059 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=83.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20757.860 grad(E)=0.418 E(BOND)=658.094 E(ANGL)=249.518 | | E(DIHE)=2839.455 E(IMPR)=57.945 E(VDW )=1742.737 E(ELEC)=-26394.980 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=83.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20758.271 grad(E)=0.303 E(BOND)=658.169 E(ANGL)=249.454 | | E(DIHE)=2839.498 E(IMPR)=57.954 E(VDW )=1742.714 E(ELEC)=-26395.464 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=83.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-20758.314 grad(E)=0.396 E(BOND)=658.241 E(ANGL)=249.453 | | E(DIHE)=2839.520 E(IMPR)=58.026 E(VDW )=1742.707 E(ELEC)=-26395.679 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=83.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-20758.647 grad(E)=0.544 E(BOND)=658.054 E(ANGL)=249.323 | | E(DIHE)=2839.499 E(IMPR)=58.043 E(VDW )=1742.672 E(ELEC)=-26395.750 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=83.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-20758.658 grad(E)=0.458 E(BOND)=658.069 E(ANGL)=249.334 | | E(DIHE)=2839.502 E(IMPR)=58.003 E(VDW )=1742.677 E(ELEC)=-26395.740 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=83.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20758.946 grad(E)=0.445 E(BOND)=657.719 E(ANGL)=249.172 | | E(DIHE)=2839.451 E(IMPR)=57.930 E(VDW )=1742.639 E(ELEC)=-26395.462 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=83.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20758.954 grad(E)=0.377 E(BOND)=657.759 E(ANGL)=249.189 | | E(DIHE)=2839.458 E(IMPR)=57.908 E(VDW )=1742.644 E(ELEC)=-26395.502 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=83.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20759.256 grad(E)=0.278 E(BOND)=657.460 E(ANGL)=249.056 | | E(DIHE)=2839.446 E(IMPR)=57.815 E(VDW )=1742.581 E(ELEC)=-26395.270 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=83.459 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-20759.360 grad(E)=0.407 E(BOND)=657.215 E(ANGL)=248.960 | | E(DIHE)=2839.435 E(IMPR)=57.812 E(VDW )=1742.521 E(ELEC)=-26395.032 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=83.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-20759.505 grad(E)=0.742 E(BOND)=657.158 E(ANGL)=249.003 | | E(DIHE)=2839.391 E(IMPR)=57.975 E(VDW )=1742.329 E(ELEC)=-26395.172 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=83.616 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20759.607 grad(E)=0.423 E(BOND)=657.158 E(ANGL)=248.971 | | E(DIHE)=2839.408 E(IMPR)=57.795 E(VDW )=1742.402 E(ELEC)=-26395.118 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=83.582 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.795 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.660 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.210 E(NOE)= 2.203 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.697 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.233 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.273 E(NOE)= 3.721 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.082 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.400 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.230 E(NOE)= 2.656 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.248 E(NOE)= 3.079 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.141 E(NOE)= 0.996 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.972 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.795 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.660 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.210 E(NOE)= 2.203 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.697 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.742 ========== 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)= 0.528 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.827 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.233 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.273 E(NOE)= 3.721 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.082 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.400 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.230 E(NOE)= 2.656 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.904 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.158 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.898 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.717 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.167 E(NOE)= 1.390 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.581 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.690 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.356 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.946 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.652 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.172 E(NOE)= 1.487 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.357 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.248 E(NOE)= 3.079 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.831 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.864 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.217 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.177 E(NOE)= 1.565 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.264 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.800 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.700 E(NOE)= 24.528 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.255 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.155 E(NOE)= 1.194 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.337449E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.741 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.741412 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 CA | 9 CB ) 1.590 1.530 0.060 0.895 250.000 ( 17 C | 18 N ) 1.267 1.329 -0.062 0.974 250.000 ( 39 C | 40 N ) 1.272 1.329 -0.057 0.801 250.000 ( 80 N | 80 CA ) 1.403 1.458 -0.055 0.755 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.909 250.000 ( 99 CA | 99 C ) 1.474 1.525 -0.051 0.641 250.000 ( 111 CG | 111 CD ) 1.465 1.520 -0.055 0.747 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186527E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 CB | 9 CA | 9 C ) 115.488 110.109 5.378 2.203 250.000 ( 23 CB | 23 OG1 | 23 HG1 ) 104.122 109.500 -5.378 0.441 50.000 ( 25 HN | 25 N | 25 CA ) 112.828 119.237 -6.408 0.626 50.000 ( 30 HN | 30 N | 30 CA ) 113.176 119.237 -6.061 0.559 50.000 ( 30 CB | 30 CG | 30 CD ) 117.779 112.594 5.184 2.047 250.000 ( 31 HN | 31 N | 31 CA ) 113.720 119.237 -5.516 0.463 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.449 109.283 -5.835 0.519 50.000 ( 30 C | 31 N | 31 HN ) 124.326 119.249 5.077 0.393 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.479 108.693 5.786 0.510 50.000 ( 40 N | 40 CA | 40 C ) 105.744 111.140 -5.395 2.217 250.000 ( 46 CA | 46 CB | 46 HB ) 100.873 108.278 -7.404 0.835 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.716 120.002 -5.285 0.425 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.493 108.128 5.365 0.438 50.000 ( 74 CA | 74 CB | 74 CG ) 121.213 114.059 7.154 3.898 250.000 ( 97 HN | 97 N | 97 CA ) 113.543 119.237 -5.694 0.494 50.000 ( 100 N | 100 CA | 100 HA ) 100.978 108.051 -7.072 0.762 50.000 ( 100 HA | 100 CA | 100 C ) 114.715 108.991 5.723 0.499 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.169 109.283 -5.114 0.398 50.000 ( 121 HN | 121 N | 121 CA ) 112.073 119.237 -7.164 0.782 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.569 109.283 -7.714 0.906 50.000 ( 120 C | 121 N | 121 HN ) 124.670 119.249 5.421 0.448 50.000 ( 123 HN | 123 N | 123 CA ) 112.719 119.237 -6.518 0.647 50.000 ( 123 CB | 123 CG | 123 HG ) 101.097 109.249 -8.152 1.012 50.000 ( 122 C | 123 N | 123 HN ) 125.285 119.249 6.036 0.555 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.089 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08866 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.248 180.000 5.752 1.008 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.677 180.000 6.323 1.218 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -172.444 180.000 -7.556 1.739 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.228 180.000 -5.772 1.015 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.538 180.000 6.462 1.272 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.350 180.000 6.650 1.347 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.650 180.000 -5.350 0.872 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.666 180.000 -5.334 0.867 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.271 180.000 7.729 1.820 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.507 180.000 -6.493 1.284 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.902 180.000 -5.098 0.792 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.904 180.000 6.096 1.132 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.987 180.000 -6.013 1.101 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 172.947 180.000 7.053 1.516 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.258 180.000 -5.742 1.005 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.191 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19052 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5671 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5671 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 206805 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4471.189 grad(E)=2.657 E(BOND)=61.233 E(ANGL)=199.867 | | E(DIHE)=567.882 E(IMPR)=57.795 E(VDW )=-553.177 E(ELEC)=-4894.566 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=83.582 | | 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 | ------------------------------------------------------------------------------- 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 5671 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_5.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= 5671 current= 0 HEAP: maximum use= 2690291 current use= 822672 X-PLOR: total CPU time= 3262.1499 s X-PLOR: entry time at 16:31:46 10-Sep-04 X-PLOR: exit time at 17:26:10 10-Sep-04