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 16:31:36 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -723.384 COOR>REMARK E-NOE_restraints: 61.9126 COOR>REMARK E-CDIH_restraints: 1.65617 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.9043E-02 COOR>REMARK RMS-CDIH_restraints: 0.383331 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 22 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 16:22:27 created by user: COOR>ATOM 1 HA MET 1 1.373 0.031 -2.066 1.00 0.00 COOR>ATOM 2 CB MET 1 2.970 1.238 -1.303 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 21:03:19 $ X-PLOR>!$RCSfile: waterrefine3.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.862000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.653000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.365000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.372000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.692000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.868000 X-PLOR>evaluate ($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= 1972(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 132(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= 2620(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 348(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= 2026(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 150(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= 2674(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 366(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= 2038(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 154(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= 2686(MAXA= 36000) NBOND= 2468(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 370(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= 2038(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 154(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= 2686(MAXA= 36000) NBOND= 2468(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 370(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= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(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= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(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= 2371(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 265(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= 3019(MAXA= 36000) NBOND= 2690(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 481(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= 2497(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 307(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= 3145(MAXA= 36000) NBOND= 2774(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 523(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= 2497(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 307(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= 3145(MAXA= 36000) NBOND= 2774(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 523(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= 2548(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 324(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= 3196(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 540(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= 2707(MAXA= 36000) NBOND= 2482(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 377(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= 3355(MAXA= 36000) NBOND= 2914(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 593(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 615(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 3508(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 4122(MAXT= 36000) NGRP= 644(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= 3058(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 494(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= 3706(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 710(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= 3187(MAXA= 36000) NBOND= 2802(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 537(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= 3835(MAXA= 36000) NBOND= 3234(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 753(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= 3187(MAXA= 36000) NBOND= 2802(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 537(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= 3835(MAXA= 36000) NBOND= 3234(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 753(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= 3361(MAXA= 36000) NBOND= 2918(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 595(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= 4009(MAXA= 36000) NBOND= 3350(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 811(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= 3364(MAXA= 36000) NBOND= 2920(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 596(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= 4012(MAXA= 36000) NBOND= 3352(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 812(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= 3580(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 668(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= 4228(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 884(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= 3583(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 669(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= 4231(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 4363(MAXT= 36000) NGRP= 885(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= 3715(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 713(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= 4363(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 4407(MAXT= 36000) NGRP= 929(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= 3919(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 781(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= 4567(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 4475(MAXT= 36000) NGRP= 997(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4069(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 831(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= 4717(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1047(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= 4126(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 850(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= 4774(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4544(MAXT= 36000) NGRP= 1066(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= 4291(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 4383(MAXT= 36000) NGRP= 905(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= 4939(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 4599(MAXT= 36000) NGRP= 1121(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= 4318(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 4392(MAXT= 36000) NGRP= 914(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= 4966(MAXA= 36000) NBOND= 3988(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1130(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= 4318(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 4392(MAXT= 36000) NGRP= 914(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= 4966(MAXA= 36000) NBOND= 3988(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1130(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= 4462(MAXA= 36000) NBOND= 3652(MAXB= 36000) NTHETA= 4440(MAXT= 36000) NGRP= 962(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= 5110(MAXA= 36000) NBOND= 4084(MAXB= 36000) NTHETA= 4656(MAXT= 36000) NGRP= 1178(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= 4681(MAXA= 36000) NBOND= 3798(MAXB= 36000) NTHETA= 4513(MAXT= 36000) NGRP= 1035(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= 5329(MAXA= 36000) NBOND= 4230(MAXB= 36000) NTHETA= 4729(MAXT= 36000) NGRP= 1251(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= 4915(MAXA= 36000) NBOND= 3954(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1113(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= 5563(MAXA= 36000) NBOND= 4386(MAXB= 36000) NTHETA= 4807(MAXT= 36000) NGRP= 1329(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= 4975(MAXA= 36000) NBOND= 3994(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1133(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= 5623(MAXA= 36000) NBOND= 4426(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1349(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= 4999(MAXA= 36000) NBOND= 4010(MAXB= 36000) NTHETA= 4619(MAXT= 36000) NGRP= 1141(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= 5647(MAXA= 36000) NBOND= 4442(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1357(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= 5107(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1177(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= 5755(MAXA= 36000) NBOND= 4514(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1393(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6016(MAXA= 36000) NBOND= 4688(MAXB= 36000) NTHETA= 4958(MAXT= 36000) NGRP= 1480(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= 5443(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1289(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= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(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= 5443(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1289(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= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(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= 5443(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1289(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= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(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= 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= 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= 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= 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= 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= 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= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(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= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(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= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(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= 6253(MAXA= 36000) NBOND= 4846(MAXB= 36000) NTHETA= 5037(MAXT= 36000) NGRP= 1559(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= 5653(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1359(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= 6301(MAXA= 36000) NBOND= 4878(MAXB= 36000) NTHETA= 5053(MAXT= 36000) NGRP= 1575(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= 5653(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1359(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= 6301(MAXA= 36000) NBOND= 4878(MAXB= 36000) NTHETA= 5053(MAXT= 36000) NGRP= 1575(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= 5653(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1359(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= 6301(MAXA= 36000) NBOND= 4878(MAXB= 36000) NTHETA= 5053(MAXT= 36000) NGRP= 1575(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= 5824(MAXA= 36000) NBOND= 4560(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4992(MAXB= 36000) NTHETA= 5110(MAXT= 36000) NGRP= 1632(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= 5926(MAXA= 36000) NBOND= 4628(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1450(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= 6574(MAXA= 36000) NBOND= 5060(MAXB= 36000) NTHETA= 5144(MAXT= 36000) NGRP= 1666(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= 5926(MAXA= 36000) NBOND= 4628(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1450(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= 6574(MAXA= 36000) NBOND= 5060(MAXB= 36000) NTHETA= 5144(MAXT= 36000) NGRP= 1666(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= 5926(MAXA= 36000) NBOND= 4628(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1450(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= 6574(MAXA= 36000) NBOND= 5060(MAXB= 36000) NTHETA= 5144(MAXT= 36000) NGRP= 1666(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 6604(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1676(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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= 5956(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1460(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 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5956 SELRPN: 1960 atoms have been selected out of 5956 SELRPN: 1960 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11988 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 571539 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10312.729 grad(E)=88.577 E(BOND)=135.889 E(ANGL)=95.314 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2457.083 E(ELEC)=-13969.769 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10402.895 grad(E)=88.412 E(BOND)=139.923 E(ANGL)=101.104 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2448.909 E(ELEC)=-14061.586 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10567.998 grad(E)=88.324 E(BOND)=242.181 E(ANGL)=244.188 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2416.895 E(ELEC)=-14440.016 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10759.288 grad(E)=88.185 E(BOND)=386.919 E(ANGL)=156.141 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2393.423 E(ELEC)=-14664.526 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10837.819 grad(E)=88.228 E(BOND)=645.474 E(ANGL)=105.182 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2368.810 E(ELEC)=-14926.040 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11106.590 grad(E)=88.180 E(BOND)=691.377 E(ANGL)=108.537 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2371.833 E(ELEC)=-15247.091 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11284.077 grad(E)=88.417 E(BOND)=1052.840 E(ANGL)=136.899 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2395.293 E(ELEC)=-15837.862 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11694.616 grad(E)=88.819 E(BOND)=894.003 E(ANGL)=212.874 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2457.457 E(ELEC)=-16227.705 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11697.470 grad(E)=88.712 E(BOND)=893.593 E(ANGL)=188.549 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2450.092 E(ELEC)=-16198.458 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12143.392 grad(E)=88.465 E(BOND)=855.489 E(ANGL)=180.843 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2505.128 E(ELEC)=-16653.607 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12144.403 grad(E)=88.431 E(BOND)=850.372 E(ANGL)=169.021 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2501.222 E(ELEC)=-16633.773 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12332.796 grad(E)=88.257 E(BOND)=559.698 E(ANGL)=147.902 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2487.728 E(ELEC)=-16496.879 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12338.031 grad(E)=88.193 E(BOND)=588.530 E(ANGL)=131.796 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2489.265 E(ELEC)=-16516.377 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12424.773 grad(E)=88.127 E(BOND)=480.793 E(ANGL)=109.628 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2486.915 E(ELEC)=-16470.862 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12438.825 grad(E)=88.164 E(BOND)=435.076 E(ANGL)=115.130 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2485.953 E(ELEC)=-16443.739 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12505.949 grad(E)=88.187 E(BOND)=360.397 E(ANGL)=192.157 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2472.482 E(ELEC)=-16499.740 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12506.847 grad(E)=88.165 E(BOND)=366.668 E(ANGL)=177.979 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2473.724 E(ELEC)=-16493.972 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12614.653 grad(E)=88.144 E(BOND)=314.358 E(ANGL)=169.432 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2463.796 E(ELEC)=-16530.994 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-12702.957 grad(E)=88.254 E(BOND)=315.128 E(ANGL)=162.579 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2454.542 E(ELEC)=-16603.960 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12949.559 grad(E)=88.260 E(BOND)=439.546 E(ANGL)=132.869 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2420.567 E(ELEC)=-16911.296 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12967.024 grad(E)=88.361 E(BOND)=514.154 E(ANGL)=153.365 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2415.223 E(ELEC)=-17018.521 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571864 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12985.701 grad(E)=88.504 E(BOND)=1011.764 E(ANGL)=205.167 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2379.238 E(ELEC)=-17550.624 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-13106.179 grad(E)=88.139 E(BOND)=716.582 E(ANGL)=114.714 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2391.313 E(ELEC)=-17297.543 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13154.544 grad(E)=88.116 E(BOND)=646.638 E(ANGL)=111.084 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2388.603 E(ELEC)=-17269.624 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13198.226 grad(E)=88.170 E(BOND)=541.885 E(ANGL)=116.726 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2383.933 E(ELEC)=-17209.525 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13253.755 grad(E)=88.249 E(BOND)=478.690 E(ANGL)=177.035 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2397.422 E(ELEC)=-17275.657 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13265.078 grad(E)=88.156 E(BOND)=490.705 E(ANGL)=139.359 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2392.754 E(ELEC)=-17256.650 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13331.965 grad(E)=88.161 E(BOND)=471.542 E(ANGL)=156.535 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2410.497 E(ELEC)=-17339.294 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13345.839 grad(E)=88.218 E(BOND)=479.475 E(ANGL)=179.862 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2427.981 E(ELEC)=-17401.911 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13414.511 grad(E)=88.154 E(BOND)=438.726 E(ANGL)=123.111 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2444.493 E(ELEC)=-17389.596 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13415.616 grad(E)=88.135 E(BOND)=441.634 E(ANGL)=122.565 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2442.395 E(ELEC)=-17390.966 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13468.673 grad(E)=88.114 E(BOND)=450.131 E(ANGL)=117.022 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2448.836 E(ELEC)=-17453.417 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-13541.179 grad(E)=88.213 E(BOND)=544.686 E(ANGL)=144.697 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2480.341 E(ELEC)=-17679.657 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-13598.869 grad(E)=88.312 E(BOND)=738.484 E(ANGL)=169.045 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2524.250 E(ELEC)=-17999.403 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13625.730 grad(E)=88.172 E(BOND)=647.181 E(ANGL)=135.527 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2504.127 E(ELEC)=-17881.319 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13727.099 grad(E)=88.127 E(BOND)=552.338 E(ANGL)=116.629 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2522.628 E(ELEC)=-17887.449 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13763.748 grad(E)=88.195 E(BOND)=496.051 E(ANGL)=119.576 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2545.176 E(ELEC)=-17893.307 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572324 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-13745.928 grad(E)=88.460 E(BOND)=520.379 E(ANGL)=251.349 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2591.131 E(ELEC)=-18077.542 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-13833.948 grad(E)=88.146 E(BOND)=480.621 E(ANGL)=135.886 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2566.005 E(ELEC)=-17985.215 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13882.940 grad(E)=88.120 E(BOND)=420.512 E(ANGL)=137.887 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2549.802 E(ELEC)=-17959.896 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5956 X-PLOR> vector do (refx=x) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 572204 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 =-13882.940 grad(E)=88.120 E(BOND)=420.512 E(ANGL)=137.887 | | E(DIHE)=904.949 E(IMPR)=0.237 E(VDW )=2549.802 E(ELEC)=-17959.896 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13968.061 grad(E)=82.199 E(BOND)=419.656 E(ANGL)=137.773 | | E(DIHE)=904.936 E(IMPR)=0.237 E(VDW )=2465.829 E(ELEC)=-17960.033 | | E(HARM)=0.001 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=61.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14509.984 grad(E)=44.985 E(BOND)=412.745 E(ANGL)=136.859 | | E(DIHE)=904.816 E(IMPR)=10.964 E(VDW )=1922.056 E(ELEC)=-17961.230 | | E(HARM)=0.056 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=62.124 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14962.924 grad(E)=17.669 E(BOND)=403.292 E(ANGL)=135.754 | | E(DIHE)=904.597 E(IMPR)=11.223 E(VDW )=1479.446 E(ELEC)=-17963.262 | | E(HARM)=0.390 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=64.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.175 grad(E)=11.024 E(BOND)=397.675 E(ANGL)=135.425 | | E(DIHE)=904.412 E(IMPR)=11.456 E(VDW )=1333.475 E(ELEC)=-17964.872 | | E(HARM)=0.913 E(CDIH)=1.540 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15163.419 grad(E)=9.676 E(BOND)=375.675 E(ANGL)=132.988 | | E(DIHE)=904.137 E(IMPR)=11.573 E(VDW )=1308.854 E(ELEC)=-17968.699 | | E(HARM)=1.064 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=69.544 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15356.559 grad(E)=4.822 E(BOND)=328.121 E(ANGL)=129.790 | | E(DIHE)=902.169 E(IMPR)=12.486 E(VDW )=1184.334 E(ELEC)=-17996.109 | | E(HARM)=2.944 E(CDIH)=1.100 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15434.901 grad(E)=3.744 E(BOND)=325.550 E(ANGL)=125.152 | | E(DIHE)=901.055 E(IMPR)=12.779 E(VDW )=1138.365 E(ELEC)=-18021.624 | | E(HARM)=3.621 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=79.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15517.099 grad(E)=6.144 E(BOND)=395.339 E(ANGL)=126.383 | | E(DIHE)=898.329 E(IMPR)=14.026 E(VDW )=1041.621 E(ELEC)=-18084.555 | | E(HARM)=6.573 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=83.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15699.921 grad(E)=5.932 E(BOND)=452.767 E(ANGL)=142.328 | | E(DIHE)=893.268 E(IMPR)=21.342 E(VDW )=912.523 E(ELEC)=-18208.650 | | E(HARM)=14.735 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=65.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15704.459 grad(E)=6.632 E(BOND)=480.839 E(ANGL)=150.447 | | E(DIHE)=892.349 E(IMPR)=23.021 E(VDW )=892.791 E(ELEC)=-18231.412 | | E(HARM)=16.937 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=62.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15804.926 grad(E)=7.838 E(BOND)=515.879 E(ANGL)=203.937 | | E(DIHE)=885.030 E(IMPR)=32.580 E(VDW )=794.157 E(ELEC)=-18331.834 | | E(HARM)=33.293 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=47.894 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-15832.942 grad(E)=4.888 E(BOND)=460.064 E(ANGL)=178.222 | | E(DIHE)=887.325 E(IMPR)=29.052 E(VDW )=821.943 E(ELEC)=-18299.984 | | E(HARM)=27.231 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=52.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-15932.748 grad(E)=3.149 E(BOND)=424.577 E(ANGL)=204.134 | | E(DIHE)=883.355 E(IMPR)=35.973 E(VDW )=777.924 E(ELEC)=-18353.899 | | E(HARM)=38.729 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=43.872 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15954.923 grad(E)=4.242 E(BOND)=427.312 E(ANGL)=234.838 | | E(DIHE)=880.514 E(IMPR)=42.167 E(VDW )=751.016 E(ELEC)=-18393.846 | | E(HARM)=49.241 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=38.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16046.849 grad(E)=3.767 E(BOND)=364.323 E(ANGL)=225.199 | | E(DIHE)=878.696 E(IMPR)=45.585 E(VDW )=736.904 E(ELEC)=-18398.305 | | E(HARM)=60.364 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=36.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16046.947 grad(E)=3.879 E(BOND)=364.377 E(ANGL)=225.307 | | E(DIHE)=878.638 E(IMPR)=45.724 E(VDW )=736.498 E(ELEC)=-18398.454 | | E(HARM)=60.791 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=36.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16123.252 grad(E)=3.836 E(BOND)=346.598 E(ANGL)=210.180 | | E(DIHE)=877.126 E(IMPR)=48.495 E(VDW )=718.996 E(ELEC)=-18436.278 | | E(HARM)=71.750 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=38.459 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16123.364 grad(E)=3.691 E(BOND)=345.034 E(ANGL)=210.258 | | E(DIHE)=877.179 E(IMPR)=48.373 E(VDW )=719.571 E(ELEC)=-18434.884 | | E(HARM)=71.296 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=38.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16200.718 grad(E)=3.347 E(BOND)=339.078 E(ANGL)=195.177 | | E(DIHE)=875.557 E(IMPR)=50.498 E(VDW )=702.780 E(ELEC)=-18493.278 | | E(HARM)=84.640 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=43.662 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16201.767 grad(E)=3.755 E(BOND)=344.838 E(ANGL)=194.908 | | E(DIHE)=875.353 E(IMPR)=50.863 E(VDW )=700.879 E(ELEC)=-18500.901 | | E(HARM)=86.599 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=44.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16272.925 grad(E)=3.883 E(BOND)=375.448 E(ANGL)=187.285 | | E(DIHE)=873.241 E(IMPR)=54.568 E(VDW )=684.856 E(ELEC)=-18603.973 | | E(HARM)=105.635 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=47.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-16273.589 grad(E)=3.524 E(BOND)=367.829 E(ANGL)=186.595 | | E(DIHE)=873.413 E(IMPR)=54.169 E(VDW )=686.046 E(ELEC)=-18594.924 | | E(HARM)=103.796 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=47.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16335.559 grad(E)=3.249 E(BOND)=393.185 E(ANGL)=186.813 | | E(DIHE)=872.056 E(IMPR)=55.472 E(VDW )=683.495 E(ELEC)=-18694.961 | | E(HARM)=119.902 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=45.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16335.575 grad(E)=3.197 E(BOND)=392.035 E(ANGL)=186.641 | | E(DIHE)=872.076 E(IMPR)=55.441 E(VDW )=683.508 E(ELEC)=-18693.372 | | E(HARM)=119.622 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=45.632 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16379.942 grad(E)=3.226 E(BOND)=397.973 E(ANGL)=175.132 | | E(DIHE)=871.423 E(IMPR)=55.154 E(VDW )=696.295 E(ELEC)=-18753.400 | | E(HARM)=130.327 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=44.038 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-16380.487 grad(E)=2.899 E(BOND)=393.523 E(ANGL)=175.575 | | E(DIHE)=871.481 E(IMPR)=55.137 E(VDW )=694.892 E(ELEC)=-18747.440 | | E(HARM)=129.169 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=44.170 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16432.638 grad(E)=2.473 E(BOND)=389.492 E(ANGL)=170.269 | | E(DIHE)=870.870 E(IMPR)=54.743 E(VDW )=703.411 E(ELEC)=-18803.723 | | E(HARM)=138.234 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=41.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16440.853 grad(E)=3.543 E(BOND)=402.823 E(ANGL)=171.492 | | E(DIHE)=870.548 E(IMPR)=54.763 E(VDW )=709.328 E(ELEC)=-18836.892 | | E(HARM)=144.211 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=39.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16504.988 grad(E)=3.106 E(BOND)=399.823 E(ANGL)=177.925 | | E(DIHE)=868.673 E(IMPR)=54.675 E(VDW )=712.721 E(ELEC)=-18923.925 | | E(HARM)=164.178 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=37.762 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16505.241 grad(E)=3.298 E(BOND)=402.301 E(ANGL)=179.228 | | E(DIHE)=868.552 E(IMPR)=54.721 E(VDW )=713.093 E(ELEC)=-18929.741 | | E(HARM)=165.647 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=37.662 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16557.154 grad(E)=3.316 E(BOND)=386.503 E(ANGL)=188.902 | | E(DIHE)=866.361 E(IMPR)=55.175 E(VDW )=711.858 E(ELEC)=-18996.373 | | E(HARM)=186.523 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=41.170 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16557.408 grad(E)=3.094 E(BOND)=384.855 E(ANGL)=187.632 | | E(DIHE)=866.502 E(IMPR)=55.110 E(VDW )=711.810 E(ELEC)=-18992.018 | | E(HARM)=185.057 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=40.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16603.381 grad(E)=2.656 E(BOND)=361.645 E(ANGL)=194.765 | | E(DIHE)=865.725 E(IMPR)=54.343 E(VDW )=720.683 E(ELEC)=-19046.620 | | E(HARM)=199.349 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=45.131 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16603.419 grad(E)=2.728 E(BOND)=361.936 E(ANGL)=195.156 | | E(DIHE)=865.702 E(IMPR)=54.334 E(VDW )=720.999 E(ELEC)=-19048.229 | | E(HARM)=199.805 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=45.265 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16638.247 grad(E)=2.840 E(BOND)=358.614 E(ANGL)=188.786 | | E(DIHE)=865.189 E(IMPR)=53.023 E(VDW )=734.957 E(ELEC)=-19095.609 | | E(HARM)=207.900 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=46.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16638.253 grad(E)=2.805 E(BOND)=358.321 E(ANGL)=188.794 | | E(DIHE)=865.196 E(IMPR)=53.035 E(VDW )=734.770 E(ELEC)=-19095.009 | | E(HARM)=207.788 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=46.888 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16683.763 grad(E)=2.214 E(BOND)=364.902 E(ANGL)=180.102 | | E(DIHE)=864.583 E(IMPR)=52.115 E(VDW )=745.989 E(ELEC)=-19156.233 | | E(HARM)=216.616 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=45.824 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16688.168 grad(E)=2.935 E(BOND)=378.081 E(ANGL)=179.584 | | E(DIHE)=864.342 E(IMPR)=51.904 E(VDW )=751.147 E(ELEC)=-19182.198 | | E(HARM)=220.835 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=45.471 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16732.568 grad(E)=3.031 E(BOND)=407.788 E(ANGL)=180.301 | | E(DIHE)=863.996 E(IMPR)=51.608 E(VDW )=766.421 E(ELEC)=-19284.047 | | E(HARM)=236.785 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=41.527 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16969.353 grad(E)=3.113 E(BOND)=407.788 E(ANGL)=180.301 | | E(DIHE)=863.996 E(IMPR)=51.608 E(VDW )=766.421 E(ELEC)=-19284.047 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=41.527 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16978.358 grad(E)=2.528 E(BOND)=400.909 E(ANGL)=179.634 | | E(DIHE)=863.852 E(IMPR)=51.685 E(VDW )=765.926 E(ELEC)=-19284.573 | | E(HARM)=0.004 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=41.529 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.455 grad(E)=2.111 E(BOND)=390.885 E(ANGL)=178.708 | | E(DIHE)=863.280 E(IMPR)=52.014 E(VDW )=764.038 E(ELEC)=-19286.685 | | E(HARM)=0.108 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=41.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.624 grad(E)=1.527 E(BOND)=379.654 E(ANGL)=176.736 | | E(DIHE)=862.931 E(IMPR)=52.567 E(VDW )=760.787 E(ELEC)=-19288.760 | | E(HARM)=0.235 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=41.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17021.555 grad(E)=2.175 E(BOND)=376.273 E(ANGL)=176.754 | | E(DIHE)=862.488 E(IMPR)=53.411 E(VDW )=756.752 E(ELEC)=-19291.559 | | E(HARM)=0.590 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=42.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17048.012 grad(E)=2.433 E(BOND)=369.636 E(ANGL)=182.425 | | E(DIHE)=861.553 E(IMPR)=56.072 E(VDW )=745.919 E(ELEC)=-19310.627 | | E(HARM)=1.869 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=43.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17048.030 grad(E)=2.371 E(BOND)=369.341 E(ANGL)=182.134 | | E(DIHE)=861.575 E(IMPR)=55.997 E(VDW )=746.170 E(ELEC)=-19310.147 | | E(HARM)=1.824 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=43.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-17077.109 grad(E)=2.095 E(BOND)=368.487 E(ANGL)=193.449 | | E(DIHE)=860.347 E(IMPR)=59.597 E(VDW )=737.010 E(ELEC)=-19345.838 | | E(HARM)=4.115 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=42.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.380 grad(E)=2.293 E(BOND)=370.156 E(ANGL)=195.257 | | E(DIHE)=860.224 E(IMPR)=60.020 E(VDW )=736.146 E(ELEC)=-19349.620 | | E(HARM)=4.430 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=42.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17105.332 grad(E)=2.333 E(BOND)=379.827 E(ANGL)=205.712 | | E(DIHE)=859.306 E(IMPR)=63.716 E(VDW )=732.323 E(ELEC)=-19397.429 | | E(HARM)=7.943 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=39.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.348 grad(E)=2.389 E(BOND)=380.557 E(ANGL)=206.073 | | E(DIHE)=859.284 E(IMPR)=63.814 E(VDW )=732.253 E(ELEC)=-19398.592 | | E(HARM)=8.047 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=39.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17135.964 grad(E)=2.207 E(BOND)=392.065 E(ANGL)=214.893 | | E(DIHE)=858.508 E(IMPR)=67.362 E(VDW )=733.100 E(ELEC)=-19454.798 | | E(HARM)=13.011 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=36.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.238 grad(E)=2.424 E(BOND)=395.332 E(ANGL)=216.311 | | E(DIHE)=858.429 E(IMPR)=67.767 E(VDW )=733.300 E(ELEC)=-19460.677 | | E(HARM)=13.626 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=36.757 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17165.277 grad(E)=2.262 E(BOND)=404.584 E(ANGL)=230.548 | | E(DIHE)=857.205 E(IMPR)=71.006 E(VDW )=735.548 E(ELEC)=-19522.981 | | E(HARM)=21.185 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=35.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.342 grad(E)=2.157 E(BOND)=403.202 E(ANGL)=229.647 | | E(DIHE)=857.259 E(IMPR)=70.845 E(VDW )=735.399 E(ELEC)=-19520.131 | | E(HARM)=20.790 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=35.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17191.745 grad(E)=2.239 E(BOND)=403.230 E(ANGL)=236.357 | | E(DIHE)=856.418 E(IMPR)=72.520 E(VDW )=737.509 E(ELEC)=-19563.691 | | E(HARM)=27.653 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=36.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17192.207 grad(E)=2.557 E(BOND)=405.844 E(ANGL)=237.944 | | E(DIHE)=856.297 E(IMPR)=72.792 E(VDW )=737.928 E(ELEC)=-19570.301 | | E(HARM)=28.813 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=36.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17225.612 grad(E)=2.038 E(BOND)=397.298 E(ANGL)=244.305 | | E(DIHE)=855.536 E(IMPR)=74.061 E(VDW )=744.168 E(ELEC)=-19621.036 | | E(HARM)=38.261 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=39.878 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17227.682 grad(E)=2.554 E(BOND)=400.828 E(ANGL)=247.725 | | E(DIHE)=855.316 E(IMPR)=74.516 E(VDW )=746.467 E(ELEC)=-19637.363 | | E(HARM)=41.681 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=40.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17269.263 grad(E)=2.631 E(BOND)=390.988 E(ANGL)=253.338 | | E(DIHE)=854.330 E(IMPR)=74.317 E(VDW )=758.877 E(ELEC)=-19702.739 | | E(HARM)=56.619 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=43.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17270.627 grad(E)=3.141 E(BOND)=394.444 E(ANGL)=255.744 | | E(DIHE)=854.133 E(IMPR)=74.327 E(VDW )=761.862 E(ELEC)=-19717.093 | | E(HARM)=60.295 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17321.213 grad(E)=2.623 E(BOND)=390.227 E(ANGL)=257.176 | | E(DIHE)=852.788 E(IMPR)=73.912 E(VDW )=779.053 E(ELEC)=-19802.702 | | E(HARM)=82.512 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=44.489 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.779 grad(E)=3.082 E(BOND)=395.749 E(ANGL)=258.828 | | E(DIHE)=852.516 E(IMPR)=73.909 E(VDW )=783.048 E(ELEC)=-19820.807 | | E(HARM)=87.763 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=44.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17375.997 grad(E)=2.976 E(BOND)=400.755 E(ANGL)=256.635 | | E(DIHE)=850.761 E(IMPR)=73.400 E(VDW )=807.136 E(ELEC)=-19927.820 | | E(HARM)=118.805 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=42.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17376.223 grad(E)=3.172 E(BOND)=403.668 E(ANGL)=256.997 | | E(DIHE)=850.641 E(IMPR)=73.397 E(VDW )=808.934 E(ELEC)=-19935.356 | | E(HARM)=121.209 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=42.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17426.438 grad(E)=3.076 E(BOND)=415.143 E(ANGL)=256.158 | | E(DIHE)=848.352 E(IMPR)=73.544 E(VDW )=833.278 E(ELEC)=-20055.232 | | E(HARM)=159.742 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=39.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.648 grad(E)=2.883 E(BOND)=412.112 E(ANGL)=255.651 | | E(DIHE)=848.489 E(IMPR)=73.506 E(VDW )=831.696 E(ELEC)=-20047.905 | | E(HARM)=157.199 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17458.475 grad(E)=2.947 E(BOND)=428.906 E(ANGL)=253.392 | | E(DIHE)=846.631 E(IMPR)=73.731 E(VDW )=845.816 E(ELEC)=-20138.092 | | E(HARM)=189.031 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=38.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17460.330 grad(E)=2.325 E(BOND)=419.723 E(ANGL)=252.618 | | E(DIHE)=846.977 E(IMPR)=73.636 E(VDW )=842.916 E(ELEC)=-20120.873 | | E(HARM)=182.650 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=38.922 | | 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 573626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17488.468 grad(E)=1.808 E(BOND)=417.779 E(ANGL)=247.502 | | E(DIHE)=845.998 E(IMPR)=73.429 E(VDW )=847.792 E(ELEC)=-20161.874 | | E(HARM)=198.930 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=39.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17491.024 grad(E)=2.355 E(BOND)=423.206 E(ANGL)=246.902 | | E(DIHE)=845.622 E(IMPR)=73.420 E(VDW )=850.042 E(ELEC)=-20178.547 | | E(HARM)=205.874 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=40.040 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17513.505 grad(E)=2.888 E(BOND)=423.408 E(ANGL)=244.956 | | E(DIHE)=844.025 E(IMPR)=73.548 E(VDW )=857.865 E(ELEC)=-20231.636 | | E(HARM)=229.708 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=42.322 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17515.255 grad(E)=2.223 E(BOND)=418.691 E(ANGL)=244.290 | | E(DIHE)=844.343 E(IMPR)=73.467 E(VDW )=856.038 E(ELEC)=-20220.368 | | E(HARM)=224.453 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=41.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17540.365 grad(E)=1.822 E(BOND)=403.390 E(ANGL)=240.212 | | E(DIHE)=843.154 E(IMPR)=73.846 E(VDW )=864.006 E(ELEC)=-20250.722 | | E(HARM)=240.545 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=43.217 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17541.045 grad(E)=2.131 E(BOND)=403.391 E(ANGL)=240.159 | | E(DIHE)=842.938 E(IMPR)=73.966 E(VDW )=865.661 E(ELEC)=-20256.623 | | E(HARM)=243.813 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=43.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17560.238 grad(E)=2.430 E(BOND)=395.062 E(ANGL)=238.004 | | E(DIHE)=841.927 E(IMPR)=75.068 E(VDW )=875.695 E(ELEC)=-20292.145 | | E(HARM)=261.001 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=43.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17560.916 grad(E)=2.040 E(BOND)=393.663 E(ANGL)=237.763 | | E(DIHE)=842.080 E(IMPR)=74.861 E(VDW )=874.057 E(ELEC)=-20286.601 | | E(HARM)=258.215 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=43.572 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17582.403 grad(E)=1.678 E(BOND)=395.562 E(ANGL)=237.904 | | E(DIHE)=841.019 E(IMPR)=75.690 E(VDW )=878.986 E(ELEC)=-20326.142 | | E(HARM)=270.530 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=42.364 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.109 grad(E)=1.987 E(BOND)=398.738 E(ANGL)=238.674 | | E(DIHE)=840.794 E(IMPR)=75.915 E(VDW )=880.152 E(ELEC)=-20334.742 | | E(HARM)=273.337 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=42.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17602.586 grad(E)=2.057 E(BOND)=412.057 E(ANGL)=240.518 | | E(DIHE)=839.577 E(IMPR)=77.051 E(VDW )=885.067 E(ELEC)=-20386.021 | | E(HARM)=286.683 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=39.935 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76202 -19.89883 -18.81378 velocity [A/ps] : 0.00691 -0.01161 0.00760 ang. mom. [amu A/ps] : -86716.31178 -46243.38450 123609.92689 kin. ener. [Kcal/mol] : 0.08554 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76202 -19.89883 -18.81378 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16124.301 E(kin)=1764.968 temperature=99.415 | | Etotal =-17889.269 grad(E)=2.122 E(BOND)=412.057 E(ANGL)=240.518 | | E(DIHE)=839.577 E(IMPR)=77.051 E(VDW )=885.067 E(ELEC)=-20386.021 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=39.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14471.331 E(kin)=1558.846 temperature=87.805 | | Etotal =-16030.176 grad(E)=16.413 E(BOND)=985.379 E(ANGL)=606.485 | | E(DIHE)=840.226 E(IMPR)=89.911 E(VDW )=865.171 E(ELEC)=-20044.481 | | E(HARM)=577.487 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=45.091 | | 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)=-15092.788 E(kin)=1508.598 temperature=84.974 | | Etotal =-16601.386 grad(E)=13.575 E(BOND)=760.638 E(ANGL)=503.328 | | E(DIHE)=838.841 E(IMPR)=85.323 E(VDW )=926.454 E(ELEC)=-20205.664 | | E(HARM)=441.955 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=43.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=525.128 E(kin)=181.741 temperature=10.237 | | Etotal =429.714 grad(E)=2.345 E(BOND)=99.457 E(ANGL)=84.845 | | E(DIHE)=1.594 E(IMPR)=3.591 E(VDW )=38.549 E(ELEC)=134.156 | | E(HARM)=197.666 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.777 | | 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 575047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14674.847 E(kin)=1787.426 temperature=100.680 | | Etotal =-16462.274 grad(E)=15.708 E(BOND)=755.764 E(ANGL)=592.485 | | E(DIHE)=836.391 E(IMPR)=97.909 E(VDW )=961.726 E(ELEC)=-20287.582 | | E(HARM)=521.354 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=53.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14539.494 E(kin)=1817.289 temperature=102.362 | | Etotal =-16356.783 grad(E)=14.848 E(BOND)=811.639 E(ANGL)=565.041 | | E(DIHE)=836.536 E(IMPR)=98.240 E(VDW )=916.415 E(ELEC)=-20212.144 | | E(HARM)=577.079 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=46.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.488 E(kin)=123.521 temperature=6.958 | | Etotal =142.085 grad(E)=1.497 E(BOND)=88.020 E(ANGL)=64.914 | | E(DIHE)=1.138 E(IMPR)=3.578 E(VDW )=26.393 E(ELEC)=88.877 | | E(HARM)=34.818 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=3.475 | | 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)=-14816.141 E(kin)=1662.943 temperature=93.668 | | Etotal =-16479.084 grad(E)=14.211 E(BOND)=786.139 E(ANGL)=534.185 | | E(DIHE)=837.688 E(IMPR)=91.782 E(VDW )=921.434 E(ELEC)=-20208.904 | | E(HARM)=509.517 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=44.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=465.723 E(kin)=219.012 temperature=12.336 | | Etotal =342.606 grad(E)=2.068 E(BOND)=97.314 E(ANGL)=81.599 | | E(DIHE)=1.802 E(IMPR)=7.386 E(VDW )=33.414 E(ELEC)=113.837 | | E(HARM)=157.184 E(CDIH)=1.368 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 | ------------------------------------------------------------------------------- NBONDS: found 574630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14636.899 E(kin)=1848.309 temperature=104.109 | | Etotal =-16485.208 grad(E)=13.683 E(BOND)=741.799 E(ANGL)=524.431 | | E(DIHE)=850.640 E(IMPR)=95.573 E(VDW )=879.668 E(ELEC)=-20183.040 | | E(HARM)=556.866 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=43.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14661.016 E(kin)=1770.995 temperature=99.754 | | Etotal =-16432.012 grad(E)=14.508 E(BOND)=792.595 E(ANGL)=554.182 | | E(DIHE)=842.717 E(IMPR)=96.619 E(VDW )=928.717 E(ELEC)=-20235.333 | | E(HARM)=536.417 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=47.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.855 E(kin)=105.070 temperature=5.918 | | Etotal =101.606 grad(E)=1.322 E(BOND)=78.070 E(ANGL)=45.950 | | E(DIHE)=3.669 E(IMPR)=2.409 E(VDW )=29.763 E(ELEC)=30.762 | | E(HARM)=16.854 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14764.433 E(kin)=1698.961 temperature=95.697 | | Etotal =-16463.393 grad(E)=14.310 E(BOND)=788.291 E(ANGL)=540.850 | | E(DIHE)=839.365 E(IMPR)=93.394 E(VDW )=923.862 E(ELEC)=-20217.714 | | E(HARM)=518.484 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=45.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=387.381 E(kin)=195.581 temperature=11.016 | | Etotal =286.681 grad(E)=1.858 E(BOND)=91.401 E(ANGL)=72.330 | | E(DIHE)=3.503 E(IMPR)=6.596 E(VDW )=32.425 E(ELEC)=95.446 | | E(HARM)=129.332 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14752.464 E(kin)=1729.555 temperature=97.420 | | Etotal =-16482.019 grad(E)=14.652 E(BOND)=816.777 E(ANGL)=539.982 | | E(DIHE)=853.096 E(IMPR)=91.228 E(VDW )=942.454 E(ELEC)=-20314.543 | | E(HARM)=539.730 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=45.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14696.970 E(kin)=1793.629 temperature=101.029 | | Etotal =-16490.598 grad(E)=14.465 E(BOND)=778.236 E(ANGL)=545.137 | | E(DIHE)=851.061 E(IMPR)=95.578 E(VDW )=905.906 E(ELEC)=-20257.772 | | E(HARM)=542.568 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=44.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.475 E(kin)=73.070 temperature=4.116 | | Etotal =72.442 grad(E)=0.698 E(BOND)=60.209 E(ANGL)=27.184 | | E(DIHE)=1.374 E(IMPR)=1.695 E(VDW )=26.596 E(ELEC)=46.040 | | E(HARM)=5.080 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14747.567 E(kin)=1722.628 temperature=97.030 | | Etotal =-16470.195 grad(E)=14.349 E(BOND)=785.777 E(ANGL)=541.922 | | E(DIHE)=842.289 E(IMPR)=93.940 E(VDW )=919.373 E(ELEC)=-20227.728 | | E(HARM)=524.505 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=45.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=337.052 E(kin)=178.056 temperature=10.029 | | Etotal =251.178 grad(E)=1.648 E(BOND)=84.799 E(ANGL)=64.124 | | E(DIHE)=5.944 E(IMPR)=5.852 E(VDW )=32.028 E(ELEC)=87.540 | | E(HARM)=112.518 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=3.442 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76036 -19.89814 -18.81108 velocity [A/ps] : -0.00552 -0.00304 0.00143 ang. mom. [amu A/ps] : 117755.37250 146449.33986 -56810.44010 kin. ener. [Kcal/mol] : 0.01485 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76036 -19.89814 -18.81108 velocity [A/ps] : 0.02111 -0.00113 -0.00740 ang. mom. [amu A/ps] : 189080.69377-146545.46258 922.86872 kin. ener. [Kcal/mol] : 0.17852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76036 -19.89814 -18.81108 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13414.846 E(kin)=3606.903 temperature=203.165 | | Etotal =-17021.749 grad(E)=14.349 E(BOND)=816.777 E(ANGL)=539.982 | | E(DIHE)=853.096 E(IMPR)=91.228 E(VDW )=942.454 E(ELEC)=-20314.543 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=45.516 | | 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 575165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11066.854 E(kin)=3337.518 temperature=187.991 | | Etotal =-14404.372 grad(E)=23.555 E(BOND)=1510.264 E(ANGL)=1031.859 | | E(DIHE)=847.949 E(IMPR)=114.686 E(VDW )=856.072 E(ELEC)=-19884.139 | | E(HARM)=1064.496 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=49.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12016.788 E(kin)=3166.819 temperature=178.377 | | Etotal =-15183.607 grad(E)=21.341 E(BOND)=1276.036 E(ANGL)=891.916 | | E(DIHE)=848.684 E(IMPR)=104.883 E(VDW )=967.843 E(ELEC)=-20164.390 | | E(HARM)=836.074 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=48.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=762.976 E(kin)=217.301 temperature=12.240 | | Etotal =653.422 grad(E)=1.974 E(BOND)=125.595 E(ANGL)=112.256 | | E(DIHE)=1.574 E(IMPR)=6.728 E(VDW )=63.603 E(ELEC)=161.448 | | E(HARM)=367.623 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11206.408 E(kin)=3565.114 temperature=200.811 | | Etotal =-14771.522 grad(E)=23.753 E(BOND)=1368.371 E(ANGL)=1004.584 | | E(DIHE)=848.716 E(IMPR)=107.839 E(VDW )=1053.811 E(ELEC)=-20157.547 | | E(HARM)=935.887 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=61.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11090.862 E(kin)=3581.923 temperature=201.758 | | Etotal =-14672.784 grad(E)=22.897 E(BOND)=1394.635 E(ANGL)=986.783 | | E(DIHE)=845.804 E(IMPR)=112.435 E(VDW )=943.336 E(ELEC)=-20010.728 | | E(HARM)=994.517 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=53.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.656 E(kin)=129.823 temperature=7.313 | | Etotal =143.061 grad(E)=1.199 E(BOND)=84.603 E(ANGL)=80.504 | | E(DIHE)=2.579 E(IMPR)=1.996 E(VDW )=66.186 E(ELEC)=108.382 | | E(HARM)=25.826 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11553.825 E(kin)=3374.371 temperature=190.067 | | Etotal =-14928.196 grad(E)=22.119 E(BOND)=1335.335 E(ANGL)=939.350 | | E(DIHE)=847.244 E(IMPR)=108.659 E(VDW )=955.590 E(ELEC)=-20087.559 | | E(HARM)=915.295 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=51.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=711.890 E(kin)=274.070 temperature=15.437 | | Etotal =537.539 grad(E)=1.809 E(BOND)=122.402 E(ANGL)=108.587 | | E(DIHE)=2.576 E(IMPR)=6.236 E(VDW )=66.054 E(ELEC)=157.509 | | E(HARM)=272.365 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=3.642 | | 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 574928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11193.184 E(kin)=3570.661 temperature=201.124 | | Etotal =-14763.845 grad(E)=22.313 E(BOND)=1363.205 E(ANGL)=944.891 | | E(DIHE)=854.420 E(IMPR)=105.463 E(VDW )=884.671 E(ELEC)=-19948.283 | | E(HARM)=974.959 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=50.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11217.229 E(kin)=3547.313 temperature=199.809 | | Etotal =-14764.542 grad(E)=22.643 E(BOND)=1375.628 E(ANGL)=954.939 | | E(DIHE)=846.462 E(IMPR)=104.637 E(VDW )=989.524 E(ELEC)=-20025.691 | | E(HARM)=930.816 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=52.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.481 E(kin)=104.287 temperature=5.874 | | Etotal =103.590 grad(E)=1.046 E(BOND)=66.019 E(ANGL)=62.145 | | E(DIHE)=3.984 E(IMPR)=2.671 E(VDW )=59.479 E(ELEC)=51.487 | | E(HARM)=31.496 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11441.626 E(kin)=3432.018 temperature=193.314 | | Etotal =-14873.644 grad(E)=22.294 E(BOND)=1348.766 E(ANGL)=944.546 | | E(DIHE)=846.983 E(IMPR)=107.319 E(VDW )=966.901 E(ELEC)=-20066.936 | | E(HARM)=920.469 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=51.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=602.590 E(kin)=245.659 temperature=13.837 | | Etotal =449.623 grad(E)=1.615 E(BOND)=108.636 E(ANGL)=95.927 | | E(DIHE)=3.139 E(IMPR)=5.648 E(VDW )=65.908 E(ELEC)=135.180 | | E(HARM)=223.247 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11302.306 E(kin)=3656.520 temperature=205.960 | | Etotal =-14958.826 grad(E)=21.919 E(BOND)=1358.506 E(ANGL)=876.315 | | E(DIHE)=853.971 E(IMPR)=99.984 E(VDW )=1016.060 E(ELEC)=-20094.928 | | E(HARM)=872.685 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=47.132 | | 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)=-11226.265 E(kin)=3572.217 temperature=201.211 | | Etotal =-14798.483 grad(E)=22.612 E(BOND)=1367.586 E(ANGL)=957.983 | | E(DIHE)=857.768 E(IMPR)=106.645 E(VDW )=952.006 E(ELEC)=-20035.776 | | E(HARM)=939.249 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=49.889 | | 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)=23.760 E(kin)=74.721 temperature=4.209 | | Etotal =80.587 grad(E)=0.565 E(BOND)=59.709 E(ANGL)=44.724 | | E(DIHE)=1.262 E(IMPR)=3.556 E(VDW )=46.985 E(ELEC)=51.218 | | E(HARM)=29.401 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=5.031 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11387.786 E(kin)=3467.068 temperature=195.289 | | Etotal =-14854.854 grad(E)=22.373 E(BOND)=1353.471 E(ANGL)=947.905 | | E(DIHE)=849.679 E(IMPR)=107.150 E(VDW )=963.177 E(ELEC)=-20059.146 | | E(HARM)=925.164 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=51.137 | | 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 200 steps ----------------------- | E(kin)+E(total)=530.258 E(kin)=224.371 temperature=12.638 | | Etotal =392.815 grad(E)=1.433 E(BOND)=99.041 E(ANGL)=86.229 | | E(DIHE)=5.440 E(IMPR)=5.212 E(VDW )=62.060 E(ELEC)=120.595 | | E(HARM)=194.066 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=4.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76422 -19.89541 -18.81758 velocity [A/ps] : -0.05965 0.01597 0.01138 ang. mom. [amu A/ps] : -73436.84789 289671.66074 138768.24566 kin. ener. [Kcal/mol] : 1.40297 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76422 -19.89541 -18.81758 velocity [A/ps] : -0.00034 0.01214 0.02031 ang. mom. [amu A/ps] : -43872.57213 -30992.70307 -26073.87317 kin. ener. [Kcal/mol] : 0.19926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76422 -19.89541 -18.81758 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10540.228 E(kin)=5291.283 temperature=298.041 | | Etotal =-15831.511 grad(E)=21.558 E(BOND)=1358.506 E(ANGL)=876.315 | | E(DIHE)=853.971 E(IMPR)=99.984 E(VDW )=1016.060 E(ELEC)=-20094.928 | | E(HARM)=0.000 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7502.788 E(kin)=5074.296 temperature=285.818 | | Etotal =-12577.084 grad(E)=29.574 E(BOND)=2089.173 E(ANGL)=1427.641 | | E(DIHE)=846.495 E(IMPR)=122.037 E(VDW )=887.526 E(ELEC)=-19495.731 | | E(HARM)=1467.311 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=66.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8760.749 E(kin)=4827.032 temperature=271.891 | | Etotal =-13587.781 grad(E)=27.124 E(BOND)=1838.646 E(ANGL)=1283.353 | | E(DIHE)=853.365 E(IMPR)=106.723 E(VDW )=987.601 E(ELEC)=-19863.267 | | E(HARM)=1138.688 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=58.058 | | 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 50 steps ----------------------- | E(kin)+E(total)=984.648 E(kin)=241.260 temperature=13.589 | | Etotal =848.480 grad(E)=1.610 E(BOND)=152.889 E(ANGL)=132.441 | | E(DIHE)=2.563 E(IMPR)=7.702 E(VDW )=81.998 E(ELEC)=214.498 | | E(HARM)=493.023 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7550.270 E(kin)=5331.473 temperature=300.304 | | Etotal =-12881.743 grad(E)=29.811 E(BOND)=2035.978 E(ANGL)=1452.506 | | E(DIHE)=850.360 E(IMPR)=116.834 E(VDW )=1120.180 E(ELEC)=-19837.998 | | E(HARM)=1307.691 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=66.718 | | 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)=-7487.005 E(kin)=5342.318 temperature=300.915 | | Etotal =-12829.323 grad(E)=28.867 E(BOND)=2021.930 E(ANGL)=1397.804 | | E(DIHE)=847.565 E(IMPR)=121.742 E(VDW )=977.508 E(ELEC)=-19616.321 | | E(HARM)=1351.149 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=59.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.060 E(kin)=107.448 temperature=6.052 | | Etotal =111.372 grad(E)=0.849 E(BOND)=80.327 E(ANGL)=66.984 | | E(DIHE)=3.495 E(IMPR)=2.739 E(VDW )=74.808 E(ELEC)=119.257 | | E(HARM)=27.335 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8123.877 E(kin)=5084.675 temperature=286.403 | | Etotal =-13208.552 grad(E)=27.996 E(BOND)=1930.288 E(ANGL)=1340.579 | | E(DIHE)=850.465 E(IMPR)=114.232 E(VDW )=982.555 E(ELEC)=-19739.794 | | E(HARM)=1244.919 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=58.819 | | 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 100 steps ----------------------- | E(kin)+E(total)=943.775 E(kin)=318.207 temperature=17.924 | | Etotal =714.126 grad(E)=1.554 E(BOND)=152.682 E(ANGL)=119.534 | | E(DIHE)=4.220 E(IMPR)=9.476 E(VDW )=78.647 E(ELEC)=212.982 | | E(HARM)=364.958 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=5.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7639.629 E(kin)=5288.732 temperature=297.897 | | Etotal =-12928.361 grad(E)=28.710 E(BOND)=1996.103 E(ANGL)=1388.682 | | E(DIHE)=857.199 E(IMPR)=115.257 E(VDW )=958.969 E(ELEC)=-19659.456 | | E(HARM)=1343.522 E(CDIH)=13.791 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7639.746 E(kin)=5338.190 temperature=300.683 | | Etotal =-12977.936 grad(E)=28.592 E(BOND)=1989.314 E(ANGL)=1388.505 | | E(DIHE)=853.226 E(IMPR)=114.485 E(VDW )=1006.102 E(ELEC)=-19692.156 | | E(HARM)=1293.159 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=59.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.063 E(kin)=94.964 temperature=5.349 | | Etotal =90.349 grad(E)=0.741 E(BOND)=72.864 E(ANGL)=53.979 | | E(DIHE)=3.129 E(IMPR)=1.709 E(VDW )=71.665 E(ELEC)=81.285 | | E(HARM)=18.021 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=1.972 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7962.500 E(kin)=5169.180 temperature=291.163 | | Etotal =-13131.680 grad(E)=28.194 E(BOND)=1949.963 E(ANGL)=1356.554 | | E(DIHE)=851.385 E(IMPR)=114.316 E(VDW )=990.404 E(ELEC)=-19723.915 | | E(HARM)=1260.999 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=59.141 | | 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 150 steps ----------------------- | E(kin)+E(total)=803.795 E(kin)=291.191 temperature=16.402 | | Etotal =595.419 grad(E)=1.368 E(BOND)=134.481 E(ANGL)=104.916 | | E(DIHE)=4.102 E(IMPR)=7.801 E(VDW )=77.193 E(ELEC)=181.515 | | E(HARM)=299.035 E(CDIH)=2.829 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 576152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7696.742 E(kin)=5525.046 temperature=311.208 | | Etotal =-13221.788 grad(E)=27.145 E(BOND)=1878.002 E(ANGL)=1308.798 | | E(DIHE)=865.660 E(IMPR)=112.883 E(VDW )=1012.729 E(ELEC)=-19717.672 | | E(HARM)=1246.767 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=58.969 | | 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)=-7631.747 E(kin)=5340.180 temperature=300.795 | | Etotal =-12971.927 grad(E)=28.584 E(BOND)=1986.324 E(ANGL)=1400.928 | | E(DIHE)=862.744 E(IMPR)=118.013 E(VDW )=1004.687 E(ELEC)=-19738.821 | | E(HARM)=1323.981 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=59.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.142 E(kin)=79.593 temperature=4.483 | | Etotal =88.702 grad(E)=0.633 E(BOND)=68.364 E(ANGL)=47.739 | | E(DIHE)=3.324 E(IMPR)=3.155 E(VDW )=15.516 E(ELEC)=48.842 | | E(HARM)=46.169 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=6.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7879.812 E(kin)=5211.930 temperature=293.571 | | Etotal =-13091.742 grad(E)=28.292 E(BOND)=1959.053 E(ANGL)=1367.647 | | E(DIHE)=854.225 E(IMPR)=115.240 E(VDW )=993.975 E(ELEC)=-19727.641 | | E(HARM)=1276.744 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=59.221 | | 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 200 steps ----------------------- | E(kin)+E(total)=710.827 E(kin)=265.820 temperature=14.973 | | Etotal =522.154 grad(E)=1.238 E(BOND)=122.394 E(ANGL)=95.888 | | E(DIHE)=6.291 E(IMPR)=7.120 E(VDW )=67.583 E(ELEC)=159.213 | | E(HARM)=261.425 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=5.307 | | 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] : -18.76674 -19.90033 -18.81773 velocity [A/ps] : 0.02412 -0.01157 -0.02088 ang. mom. [amu A/ps] : -62392.00386 125944.54956 49681.67460 kin. ener. [Kcal/mol] : 0.40988 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76674 -19.90033 -18.81773 velocity [A/ps] : 0.02697 -0.02442 0.00702 ang. mom. [amu A/ps] : -89819.37264 -40458.06412 -96013.19819 kin. ener. [Kcal/mol] : 0.48859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76674 -19.90033 -18.81773 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7278.138 E(kin)=7190.416 temperature=405.013 | | Etotal =-14468.555 grad(E)=26.692 E(BOND)=1878.002 E(ANGL)=1308.798 | | E(DIHE)=865.660 E(IMPR)=112.883 E(VDW )=1012.729 E(ELEC)=-19717.672 | | E(HARM)=0.000 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=58.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3755.170 E(kin)=6873.137 temperature=387.141 | | Etotal =-10628.307 grad(E)=34.190 E(BOND)=2794.753 E(ANGL)=1786.473 | | E(DIHE)=867.089 E(IMPR)=134.626 E(VDW )=843.844 E(ELEC)=-19079.543 | | E(HARM)=1942.701 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=69.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5298.166 E(kin)=6521.109 temperature=367.313 | | Etotal =-11819.275 grad(E)=32.164 E(BOND)=2450.112 E(ANGL)=1674.960 | | E(DIHE)=865.759 E(IMPR)=124.253 E(VDW )=962.661 E(ELEC)=-19462.234 | | E(HARM)=1486.269 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=66.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1166.415 E(kin)=264.323 temperature=14.888 | | Etotal =1052.223 grad(E)=1.709 E(BOND)=190.474 E(ANGL)=132.963 | | E(DIHE)=2.918 E(IMPR)=6.468 E(VDW )=89.939 E(ELEC)=231.072 | | E(HARM)=659.679 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3923.525 E(kin)=7133.683 temperature=401.817 | | Etotal =-11057.208 grad(E)=34.323 E(BOND)=2619.946 E(ANGL)=1892.123 | | E(DIHE)=864.351 E(IMPR)=127.350 E(VDW )=1087.116 E(ELEC)=-19428.606 | | E(HARM)=1701.034 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=64.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3822.738 E(kin)=7137.828 temperature=402.050 | | Etotal =-10960.566 grad(E)=33.910 E(BOND)=2665.369 E(ANGL)=1826.949 | | E(DIHE)=860.991 E(IMPR)=138.191 E(VDW )=909.449 E(ELEC)=-19150.007 | | E(HARM)=1714.746 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=61.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=83.344 E(kin)=112.343 temperature=6.328 | | Etotal =136.096 grad(E)=0.635 E(BOND)=106.858 E(ANGL)=66.990 | | E(DIHE)=3.941 E(IMPR)=5.764 E(VDW )=77.526 E(ELEC)=126.429 | | E(HARM)=69.043 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=4.647 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4560.452 E(kin)=6829.468 temperature=384.682 | | Etotal =-11389.920 grad(E)=33.037 E(BOND)=2557.741 E(ANGL)=1750.954 | | E(DIHE)=863.375 E(IMPR)=131.222 E(VDW )=936.055 E(ELEC)=-19306.121 | | E(HARM)=1600.507 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=64.028 | | 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 100 steps ----------------------- | E(kin)+E(total)=1108.132 E(kin)=369.228 temperature=20.797 | | Etotal =864.404 grad(E)=1.557 E(BOND)=188.238 E(ANGL)=129.840 | | E(DIHE)=4.208 E(IMPR)=9.279 E(VDW )=88.077 E(ELEC)=243.024 | | E(HARM)=482.723 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3898.810 E(kin)=6973.651 temperature=392.803 | | Etotal =-10872.461 grad(E)=34.185 E(BOND)=2674.411 E(ANGL)=1841.756 | | E(DIHE)=857.789 E(IMPR)=132.044 E(VDW )=968.801 E(ELEC)=-19145.537 | | E(HARM)=1724.473 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=64.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3962.031 E(kin)=7092.688 temperature=399.508 | | Etotal =-11054.719 grad(E)=33.710 E(BOND)=2641.524 E(ANGL)=1781.322 | | E(DIHE)=862.783 E(IMPR)=125.053 E(VDW )=1008.617 E(ELEC)=-19242.784 | | E(HARM)=1691.158 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=66.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.341 E(kin)=111.423 temperature=6.276 | | Etotal =116.995 grad(E)=0.620 E(BOND)=91.692 E(ANGL)=57.514 | | E(DIHE)=2.554 E(IMPR)=5.101 E(VDW )=45.072 E(ELEC)=79.261 | | E(HARM)=26.301 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4360.978 E(kin)=6917.208 temperature=389.624 | | Etotal =-11278.186 grad(E)=33.261 E(BOND)=2585.668 E(ANGL)=1761.077 | | E(DIHE)=863.178 E(IMPR)=129.166 E(VDW )=960.242 E(ELEC)=-19285.008 | | E(HARM)=1630.724 E(CDIH)=11.980 E(NCS )=0.000 E(NOE )=64.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=947.976 E(kin)=332.297 temperature=18.717 | | Etotal =726.402 grad(E)=1.358 E(BOND)=167.286 E(ANGL)=112.011 | | E(DIHE)=3.749 E(IMPR)=8.633 E(VDW )=83.779 E(ELEC)=205.814 | | E(HARM)=396.742 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=4.869 | | 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 575920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4056.281 E(kin)=7202.784 temperature=405.709 | | Etotal =-11259.064 grad(E)=33.157 E(BOND)=2570.236 E(ANGL)=1756.433 | | E(DIHE)=871.626 E(IMPR)=132.637 E(VDW )=987.188 E(ELEC)=-19284.543 | | E(HARM)=1632.301 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=65.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3933.155 E(kin)=7131.969 temperature=401.720 | | Etotal =-11065.124 grad(E)=33.735 E(BOND)=2644.573 E(ANGL)=1796.832 | | E(DIHE)=870.237 E(IMPR)=132.897 E(VDW )=930.669 E(ELEC)=-19215.163 | | E(HARM)=1698.520 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=64.972 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.804 E(kin)=74.971 temperature=4.223 | | Etotal =100.953 grad(E)=0.374 E(BOND)=74.787 E(ANGL)=32.150 | | E(DIHE)=5.570 E(IMPR)=5.119 E(VDW )=27.220 E(ELEC)=64.246 | | E(HARM)=54.526 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=5.944 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4254.022 E(kin)=6970.899 temperature=392.648 | | Etotal =-11224.921 grad(E)=33.380 E(BOND)=2600.394 E(ANGL)=1770.016 | | E(DIHE)=864.943 E(IMPR)=130.099 E(VDW )=952.849 E(ELEC)=-19267.547 | | E(HARM)=1647.673 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=64.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=842.075 E(kin)=304.744 temperature=17.165 | | Etotal =637.813 grad(E)=1.209 E(BOND)=151.781 E(ANGL)=99.539 | | E(DIHE)=5.258 E(IMPR)=8.066 E(VDW )=74.922 E(ELEC)=183.620 | | E(HARM)=345.917 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76642 -19.89455 -18.82000 velocity [A/ps] : -0.00785 0.02707 0.06382 ang. mom. [amu A/ps] : 106708.05283-175474.66472 64392.52605 kin. ener. [Kcal/mol] : 1.73222 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76642 -19.89455 -18.82000 velocity [A/ps] : -0.07361 -0.01375 0.02631 ang. mom. [amu A/ps] : -31332.23850 356529.49560-158217.95383 kin. ener. [Kcal/mol] : 2.24196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76642 -19.89455 -18.82000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4007.696 E(kin)=8883.669 temperature=500.388 | | Etotal =-12891.365 grad(E)=32.614 E(BOND)=2570.236 E(ANGL)=1756.433 | | E(DIHE)=871.626 E(IMPR)=132.637 E(VDW )=987.188 E(ELEC)=-19284.543 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=65.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-28.010 E(kin)=8631.012 temperature=486.157 | | Etotal =-8659.022 grad(E)=38.447 E(BOND)=3388.958 E(ANGL)=2248.173 | | E(DIHE)=857.352 E(IMPR)=167.915 E(VDW )=744.808 E(ELEC)=-18588.252 | | E(HARM)=2434.060 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=74.793 | | 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)=-1842.889 E(kin)=8219.259 temperature=462.964 | | Etotal =-10062.148 grad(E)=36.286 E(BOND)=2986.418 E(ANGL)=2065.508 | | E(DIHE)=872.651 E(IMPR)=146.897 E(VDW )=895.982 E(ELEC)=-18939.833 | | E(HARM)=1823.746 E(CDIH)=14.042 E(NCS )=0.000 E(NOE )=72.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1355.568 E(kin)=297.483 temperature=16.756 | | Etotal =1264.216 grad(E)=1.564 E(BOND)=198.848 E(ANGL)=148.233 | | E(DIHE)=5.674 E(IMPR)=10.327 E(VDW )=103.783 E(ELEC)=271.382 | | E(HARM)=817.338 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-277.958 E(kin)=8805.250 temperature=495.971 | | Etotal =-9083.208 grad(E)=38.554 E(BOND)=3223.534 E(ANGL)=2372.989 | | E(DIHE)=862.831 E(IMPR)=148.773 E(VDW )=1040.535 E(ELEC)=-18974.597 | | E(HARM)=2147.448 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=81.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-162.311 E(kin)=8924.425 temperature=502.684 | | Etotal =-9086.736 grad(E)=38.101 E(BOND)=3231.386 E(ANGL)=2245.214 | | E(DIHE)=863.082 E(IMPR)=150.197 E(VDW )=865.201 E(ELEC)=-18673.374 | | E(HARM)=2141.337 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=74.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.536 E(kin)=113.635 temperature=6.401 | | Etotal =169.540 grad(E)=0.513 E(BOND)=93.993 E(ANGL)=72.860 | | E(DIHE)=2.837 E(IMPR)=7.099 E(VDW )=105.032 E(ELEC)=142.204 | | E(HARM)=110.413 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1002.600 E(kin)=8571.842 temperature=482.824 | | Etotal =-9574.442 grad(E)=37.194 E(BOND)=3108.902 E(ANGL)=2155.361 | | E(DIHE)=867.866 E(IMPR)=148.547 E(VDW )=880.592 E(ELEC)=-18806.603 | | E(HARM)=1982.542 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1278.794 E(kin)=418.353 temperature=23.564 | | Etotal =1025.353 grad(E)=1.476 E(BOND)=197.964 E(ANGL)=147.358 | | E(DIHE)=6.559 E(IMPR)=9.014 E(VDW )=105.538 E(ELEC)=254.333 | | E(HARM)=604.427 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-366.523 E(kin)=8867.238 temperature=499.462 | | Etotal =-9233.761 grad(E)=37.635 E(BOND)=3158.393 E(ANGL)=2191.512 | | E(DIHE)=863.574 E(IMPR)=140.407 E(VDW )=945.538 E(ELEC)=-18666.585 | | E(HARM)=2049.812 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=71.498 | | 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)=-360.137 E(kin)=8889.778 temperature=500.732 | | Etotal =-9249.916 grad(E)=37.915 E(BOND)=3182.676 E(ANGL)=2208.998 | | E(DIHE)=862.492 E(IMPR)=143.581 E(VDW )=941.957 E(ELEC)=-18759.917 | | E(HARM)=2081.270 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=74.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.589 E(kin)=85.527 temperature=4.817 | | Etotal =88.028 grad(E)=0.550 E(BOND)=68.492 E(ANGL)=64.704 | | E(DIHE)=2.242 E(IMPR)=7.048 E(VDW )=54.714 E(ELEC)=68.494 | | E(HARM)=30.757 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-788.446 E(kin)=8677.821 temperature=488.793 | | Etotal =-9466.267 grad(E)=37.434 E(BOND)=3133.494 E(ANGL)=2173.240 | | E(DIHE)=866.075 E(IMPR)=146.892 E(VDW )=901.047 E(ELEC)=-18791.041 | | E(HARM)=2015.451 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=73.588 | | 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)=1087.459 E(kin)=376.272 temperature=21.194 | | Etotal =852.576 grad(E)=1.292 E(BOND)=169.999 E(ANGL)=128.496 | | E(DIHE)=6.064 E(IMPR)=8.729 E(VDW )=96.230 E(ELEC)=212.536 | | E(HARM)=496.020 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-310.560 E(kin)=9075.554 temperature=511.196 | | Etotal =-9386.115 grad(E)=36.859 E(BOND)=3075.724 E(ANGL)=2161.033 | | E(DIHE)=868.971 E(IMPR)=148.878 E(VDW )=959.591 E(ELEC)=-18714.543 | | E(HARM)=2022.657 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=72.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-301.968 E(kin)=8873.028 temperature=499.789 | | Etotal =-9174.997 grad(E)=37.851 E(BOND)=3180.653 E(ANGL)=2241.893 | | E(DIHE)=869.305 E(IMPR)=150.093 E(VDW )=898.944 E(ELEC)=-18685.130 | | E(HARM)=2080.296 E(CDIH)=17.897 E(NCS )=0.000 E(NOE )=71.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.375 E(kin)=92.206 temperature=5.194 | | Etotal =93.603 grad(E)=0.627 E(BOND)=77.055 E(ANGL)=66.860 | | E(DIHE)=3.195 E(IMPR)=6.176 E(VDW )=30.426 E(ELEC)=39.412 | | E(HARM)=31.360 E(CDIH)=3.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-666.826 E(kin)=8726.623 temperature=491.542 | | Etotal =-9393.449 grad(E)=37.538 E(BOND)=3145.284 E(ANGL)=2190.403 | | E(DIHE)=866.882 E(IMPR)=147.692 E(VDW )=900.521 E(ELEC)=-18764.563 | | E(HARM)=2031.662 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=72.954 | | 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 200 steps ----------------------- | E(kin)+E(total)=965.128 E(kin)=339.788 temperature=19.139 | | Etotal =750.508 grad(E)=1.176 E(BOND)=153.545 E(ANGL)=119.936 | | E(DIHE)=5.665 E(IMPR)=8.283 E(VDW )=84.719 E(ELEC)=190.710 | | E(HARM)=430.768 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.05041 -0.02356 0.02064 ang. mom. [amu A/ps] : 150705.24950 -40451.03086-156063.61488 kin. ener. [Kcal/mol] : 1.25364 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.02640 -0.00099 -0.01300 ang. mom. [amu A/ps] : 61820.09561 288396.02589-250122.92630 kin. ener. [Kcal/mol] : 0.30847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 576092 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)=-822.476 E(kin)=8848.354 temperature=498.399 | | Etotal =-9670.830 grad(E)=36.396 E(BOND)=3075.724 E(ANGL)=2161.033 | | E(DIHE)=2606.912 E(IMPR)=148.878 E(VDW )=959.591 E(ELEC)=-18714.543 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=72.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-775.980 E(kin)=8945.977 temperature=503.898 | | Etotal =-9721.958 grad(E)=36.217 E(BOND)=2962.999 E(ANGL)=2361.340 | | E(DIHE)=2158.239 E(IMPR)=177.136 E(VDW )=712.033 E(ELEC)=-18200.885 | | E(HARM)=0.000 E(CDIH)=15.256 E(NCS )=0.000 E(NOE )=91.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-697.804 E(kin)=8872.324 temperature=499.749 | | Etotal =-9570.129 grad(E)=36.537 E(BOND)=2996.195 E(ANGL)=2332.899 | | E(DIHE)=2360.501 E(IMPR)=157.608 E(VDW )=896.045 E(ELEC)=-18413.753 | | E(HARM)=0.000 E(CDIH)=19.193 E(NCS )=0.000 E(NOE )=81.183 | | 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 50 steps ----------------------- | E(kin)+E(total)=92.094 E(kin)=103.260 temperature=5.816 | | Etotal =125.479 grad(E)=0.288 E(BOND)=64.347 E(ANGL)=70.498 | | E(DIHE)=126.240 E(IMPR)=9.050 E(VDW )=119.994 E(ELEC)=180.575 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1085.498 E(kin)=8904.724 temperature=501.574 | | Etotal =-9990.221 grad(E)=36.224 E(BOND)=2903.975 E(ANGL)=2447.906 | | E(DIHE)=2052.436 E(IMPR)=196.151 E(VDW )=662.412 E(ELEC)=-18367.142 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=102.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-945.124 E(kin)=8915.128 temperature=502.160 | | Etotal =-9860.253 grad(E)=36.234 E(BOND)=2937.812 E(ANGL)=2417.303 | | E(DIHE)=2080.307 E(IMPR)=191.908 E(VDW )=594.882 E(ELEC)=-18195.897 | | E(HARM)=0.000 E(CDIH)=18.191 E(NCS )=0.000 E(NOE )=95.241 | | 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)=92.570 E(kin)=65.444 temperature=3.686 | | Etotal =104.978 grad(E)=0.249 E(BOND)=53.731 E(ANGL)=43.731 | | E(DIHE)=29.729 E(IMPR)=8.421 E(VDW )=68.944 E(ELEC)=70.464 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=8.336 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-821.464 E(kin)=8893.726 temperature=500.954 | | Etotal =-9715.191 grad(E)=36.385 E(BOND)=2967.003 E(ANGL)=2375.101 | | E(DIHE)=2220.404 E(IMPR)=174.758 E(VDW )=745.463 E(ELEC)=-18304.825 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=88.212 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.328 E(kin)=89.055 temperature=5.016 | | Etotal =185.541 grad(E)=0.309 E(BOND)=66.075 E(ANGL)=72.265 | | E(DIHE)=167.443 E(IMPR)=19.249 E(VDW )=179.585 E(ELEC)=175.076 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=9.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1455.202 E(kin)=9019.823 temperature=508.057 | | Etotal =-10475.024 grad(E)=35.352 E(BOND)=2777.682 E(ANGL)=2370.799 | | E(DIHE)=2020.275 E(IMPR)=185.850 E(VDW )=620.164 E(ELEC)=-18577.158 | | E(HARM)=0.000 E(CDIH)=18.844 E(NCS )=0.000 E(NOE )=108.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1275.792 E(kin)=8924.464 temperature=502.686 | | Etotal =-10200.256 grad(E)=35.869 E(BOND)=2894.462 E(ANGL)=2434.429 | | E(DIHE)=2024.979 E(IMPR)=198.983 E(VDW )=640.958 E(ELEC)=-18515.634 | | E(HARM)=0.000 E(CDIH)=21.370 E(NCS )=0.000 E(NOE )=100.198 | | 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)=122.750 E(kin)=58.964 temperature=3.321 | | Etotal =135.312 grad(E)=0.263 E(BOND)=47.102 E(ANGL)=36.399 | | E(DIHE)=11.791 E(IMPR)=8.023 E(VDW )=33.093 E(ELEC)=64.127 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-972.907 E(kin)=8903.972 temperature=501.532 | | Etotal =-9876.879 grad(E)=36.213 E(BOND)=2942.823 E(ANGL)=2394.877 | | E(DIHE)=2155.262 E(IMPR)=182.833 E(VDW )=710.628 E(ELEC)=-18375.095 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=92.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=258.400 E(kin)=81.585 temperature=4.595 | | Etotal =285.201 grad(E)=0.382 E(BOND)=69.423 E(ANGL)=68.595 | | E(DIHE)=164.999 E(IMPR)=19.972 E(VDW )=155.860 E(ELEC)=177.991 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=10.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1699.657 E(kin)=8957.257 temperature=504.533 | | Etotal =-10656.914 grad(E)=35.425 E(BOND)=2802.743 E(ANGL)=2399.396 | | E(DIHE)=2015.717 E(IMPR)=181.008 E(VDW )=769.930 E(ELEC)=-18936.576 | | E(HARM)=0.000 E(CDIH)=20.672 E(NCS )=0.000 E(NOE )=90.196 | | 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)=-1566.425 E(kin)=8906.418 temperature=501.669 | | Etotal =-10472.843 grad(E)=35.619 E(BOND)=2851.817 E(ANGL)=2439.532 | | E(DIHE)=2009.837 E(IMPR)=185.929 E(VDW )=690.804 E(ELEC)=-18773.259 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=103.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.815 E(kin)=54.309 temperature=3.059 | | Etotal =95.183 grad(E)=0.243 E(BOND)=35.531 E(ANGL)=44.732 | | E(DIHE)=12.656 E(IMPR)=8.013 E(VDW )=69.176 E(ELEC)=124.256 | | E(HARM)=0.000 E(CDIH)=5.370 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 200 steps ----------------------------- | E(kin)+E(total)=-1121.286 E(kin)=8904.584 temperature=501.566 | | Etotal =-10025.870 grad(E)=36.065 E(BOND)=2920.072 E(ANGL)=2406.041 | | E(DIHE)=2118.906 E(IMPR)=183.607 E(VDW )=705.672 E(ELEC)=-18474.636 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=95.036 | | 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 200 steps ----------------------- | E(kin)+E(total)=342.558 E(kin)=75.700 temperature=4.264 | | Etotal =360.367 grad(E)=0.436 E(BOND)=74.048 E(ANGL)=66.356 | | E(DIHE)=156.282 E(IMPR)=17.805 E(VDW )=139.604 E(ELEC)=239.470 | | E(HARM)=0.000 E(CDIH)=4.748 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 | ------------------------------------------------------------------------------- NBONDS: found 599704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1943.223 E(kin)=8919.883 temperature=502.428 | | Etotal =-10863.106 grad(E)=35.073 E(BOND)=2788.053 E(ANGL)=2408.670 | | E(DIHE)=2012.395 E(IMPR)=222.584 E(VDW )=787.760 E(ELEC)=-19211.241 | | E(HARM)=0.000 E(CDIH)=27.456 E(NCS )=0.000 E(NOE )=101.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.542 E(kin)=8904.624 temperature=501.568 | | Etotal =-10757.165 grad(E)=35.358 E(BOND)=2830.907 E(ANGL)=2429.739 | | E(DIHE)=2032.324 E(IMPR)=206.839 E(VDW )=795.402 E(ELEC)=-19179.604 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=107.722 | | 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)=63.109 E(kin)=50.107 temperature=2.822 | | Etotal =69.936 grad(E)=0.221 E(BOND)=46.410 E(ANGL)=39.159 | | E(DIHE)=15.513 E(IMPR)=12.600 E(VDW )=33.292 E(ELEC)=81.725 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1267.538 E(kin)=8904.592 temperature=501.566 | | Etotal =-10172.129 grad(E)=35.923 E(BOND)=2902.239 E(ANGL)=2410.780 | | E(DIHE)=2101.589 E(IMPR)=188.253 E(VDW )=723.618 E(ELEC)=-18615.630 | | E(HARM)=0.000 E(CDIH)=19.447 E(NCS )=0.000 E(NOE )=97.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=424.536 E(kin)=71.320 temperature=4.017 | | Etotal =436.391 grad(E)=0.492 E(BOND)=78.034 E(ANGL)=62.602 | | E(DIHE)=144.176 E(IMPR)=19.280 E(VDW )=130.772 E(ELEC)=355.991 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=12.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2089.161 E(kin)=8867.517 temperature=499.478 | | Etotal =-10956.678 grad(E)=35.003 E(BOND)=2864.148 E(ANGL)=2440.678 | | E(DIHE)=1984.587 E(IMPR)=209.400 E(VDW )=754.813 E(ELEC)=-19329.667 | | E(HARM)=0.000 E(CDIH)=23.040 E(NCS )=0.000 E(NOE )=96.324 | | 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)=-1968.727 E(kin)=8892.513 temperature=500.886 | | Etotal =-10861.240 grad(E)=35.290 E(BOND)=2824.945 E(ANGL)=2464.574 | | E(DIHE)=1986.867 E(IMPR)=207.532 E(VDW )=767.400 E(ELEC)=-19234.416 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=102.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.914 E(kin)=55.101 temperature=3.104 | | Etotal =77.240 grad(E)=0.276 E(BOND)=42.607 E(ANGL)=33.176 | | E(DIHE)=8.324 E(IMPR)=10.638 E(VDW )=8.345 E(ELEC)=36.561 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1384.402 E(kin)=8902.579 temperature=501.453 | | Etotal =-10286.981 grad(E)=35.818 E(BOND)=2889.356 E(ANGL)=2419.746 | | E(DIHE)=2082.469 E(IMPR)=191.466 E(VDW )=730.915 E(ELEC)=-18718.761 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=98.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=467.761 E(kin)=69.030 temperature=3.888 | | Etotal =475.022 grad(E)=0.520 E(BOND)=78.783 E(ANGL)=62.058 | | E(DIHE)=138.426 E(IMPR)=19.500 E(VDW )=120.536 E(ELEC)=398.761 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=11.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2027.308 E(kin)=8894.115 temperature=500.976 | | Etotal =-10921.423 grad(E)=35.059 E(BOND)=2790.781 E(ANGL)=2434.284 | | E(DIHE)=1957.978 E(IMPR)=205.841 E(VDW )=689.843 E(ELEC)=-19121.548 | | E(HARM)=0.000 E(CDIH)=24.590 E(NCS )=0.000 E(NOE )=96.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.573 E(kin)=8869.825 temperature=499.608 | | Etotal =-10951.398 grad(E)=35.190 E(BOND)=2799.432 E(ANGL)=2433.635 | | E(DIHE)=1984.385 E(IMPR)=203.575 E(VDW )=663.013 E(ELEC)=-19158.522 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=103.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.955 E(kin)=63.808 temperature=3.594 | | Etotal =74.178 grad(E)=0.494 E(BOND)=41.100 E(ANGL)=50.329 | | E(DIHE)=12.627 E(IMPR)=4.133 E(VDW )=44.037 E(ELEC)=65.400 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=4.515 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1483.998 E(kin)=8897.900 temperature=501.189 | | Etotal =-10381.898 grad(E)=35.728 E(BOND)=2876.510 E(ANGL)=2421.730 | | E(DIHE)=2068.457 E(IMPR)=193.196 E(VDW )=721.215 E(ELEC)=-18781.584 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=99.183 | | 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 350 steps ----------------------- | E(kin)+E(total)=497.133 E(kin)=69.263 temperature=3.901 | | Etotal =498.249 grad(E)=0.561 E(BOND)=80.942 E(ANGL)=60.716 | | E(DIHE)=132.760 E(IMPR)=18.610 E(VDW )=115.304 E(ELEC)=400.732 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=11.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2079.643 E(kin)=8817.309 temperature=496.650 | | Etotal =-10896.952 grad(E)=35.743 E(BOND)=2800.197 E(ANGL)=2502.907 | | E(DIHE)=1943.563 E(IMPR)=198.628 E(VDW )=637.986 E(ELEC)=-19084.625 | | E(HARM)=0.000 E(CDIH)=18.385 E(NCS )=0.000 E(NOE )=86.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.437 E(kin)=8884.466 temperature=500.433 | | Etotal =-10966.903 grad(E)=35.189 E(BOND)=2794.209 E(ANGL)=2424.345 | | E(DIHE)=1953.518 E(IMPR)=196.508 E(VDW )=687.803 E(ELEC)=-19134.019 | | E(HARM)=0.000 E(CDIH)=18.019 E(NCS )=0.000 E(NOE )=92.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.541 E(kin)=63.878 temperature=3.598 | | Etotal =68.079 grad(E)=0.463 E(BOND)=37.110 E(ANGL)=49.437 | | E(DIHE)=7.464 E(IMPR)=5.833 E(VDW )=27.141 E(ELEC)=31.516 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=8.072 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1558.803 E(kin)=8896.220 temperature=501.095 | | Etotal =-10455.023 grad(E)=35.661 E(BOND)=2866.222 E(ANGL)=2422.057 | | E(DIHE)=2054.090 E(IMPR)=193.610 E(VDW )=717.038 E(ELEC)=-18825.638 | | E(HARM)=0.000 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=98.374 | | 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 400 steps ----------------------- | E(kin)+E(total)=505.505 E(kin)=68.757 temperature=3.873 | | Etotal =505.205 grad(E)=0.578 E(BOND)=81.521 E(ANGL)=59.430 | | E(DIHE)=129.900 E(IMPR)=17.564 E(VDW )=108.845 E(ELEC)=392.712 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=11.014 | | 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 631973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2203.355 E(kin)=8917.274 temperature=502.281 | | Etotal =-11120.629 grad(E)=35.536 E(BOND)=2735.566 E(ANGL)=2454.137 | | E(DIHE)=1895.992 E(IMPR)=230.096 E(VDW )=513.165 E(ELEC)=-19062.759 | | E(HARM)=0.000 E(CDIH)=16.847 E(NCS )=0.000 E(NOE )=96.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.786 E(kin)=8894.846 temperature=501.017 | | Etotal =-11069.632 grad(E)=35.114 E(BOND)=2780.594 E(ANGL)=2414.465 | | E(DIHE)=1924.368 E(IMPR)=209.704 E(VDW )=534.731 E(ELEC)=-19049.786 | | E(HARM)=0.000 E(CDIH)=20.404 E(NCS )=0.000 E(NOE )=95.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.255 E(kin)=60.275 temperature=3.395 | | Etotal =69.129 grad(E)=0.452 E(BOND)=49.521 E(ANGL)=49.686 | | E(DIHE)=20.678 E(IMPR)=13.939 E(VDW )=47.013 E(ELEC)=40.803 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=10.115 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1627.246 E(kin)=8896.068 temperature=501.086 | | Etotal =-10523.313 grad(E)=35.600 E(BOND)=2856.708 E(ANGL)=2421.214 | | E(DIHE)=2039.676 E(IMPR)=195.399 E(VDW )=696.782 E(ELEC)=-18850.543 | | E(HARM)=0.000 E(CDIH)=19.354 E(NCS )=0.000 E(NOE )=98.098 | | 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 450 steps ----------------------- | E(kin)+E(total)=514.622 E(kin)=67.868 temperature=3.823 | | Etotal =514.501 grad(E)=0.591 E(BOND)=83.090 E(ANGL)=58.476 | | E(DIHE)=129.262 E(IMPR)=17.927 E(VDW )=118.571 E(ELEC)=377.139 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=10.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2346.525 E(kin)=8977.164 temperature=505.654 | | Etotal =-11323.689 grad(E)=34.908 E(BOND)=2696.470 E(ANGL)=2444.316 | | E(DIHE)=1911.498 E(IMPR)=192.622 E(VDW )=669.942 E(ELEC)=-19352.406 | | E(HARM)=0.000 E(CDIH)=23.173 E(NCS )=0.000 E(NOE )=90.695 | | 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)=-2279.099 E(kin)=8894.999 temperature=501.026 | | Etotal =-11174.098 grad(E)=35.015 E(BOND)=2773.047 E(ANGL)=2411.474 | | E(DIHE)=1897.302 E(IMPR)=218.453 E(VDW )=649.786 E(ELEC)=-19241.320 | | E(HARM)=0.000 E(CDIH)=23.300 E(NCS )=0.000 E(NOE )=93.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.385 E(kin)=60.702 temperature=3.419 | | Etotal =70.139 grad(E)=0.360 E(BOND)=41.145 E(ANGL)=36.958 | | E(DIHE)=8.550 E(IMPR)=7.002 E(VDW )=80.467 E(ELEC)=120.934 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=9.292 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1692.431 E(kin)=8895.961 temperature=501.080 | | Etotal =-10588.392 grad(E)=35.541 E(BOND)=2848.342 E(ANGL)=2420.240 | | E(DIHE)=2025.439 E(IMPR)=197.704 E(VDW )=692.082 E(ELEC)=-18889.621 | | E(HARM)=0.000 E(CDIH)=19.749 E(NCS )=0.000 E(NOE )=97.674 | | 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 500 steps ----------------------- | E(kin)+E(total)=526.010 E(kin)=67.187 temperature=3.784 | | Etotal =526.165 grad(E)=0.598 E(BOND)=83.742 E(ANGL)=56.768 | | E(DIHE)=129.882 E(IMPR)=18.493 E(VDW )=116.187 E(ELEC)=378.440 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=10.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2428.627 E(kin)=8881.848 temperature=500.285 | | Etotal =-11310.475 grad(E)=34.740 E(BOND)=2714.646 E(ANGL)=2392.605 | | E(DIHE)=1957.881 E(IMPR)=190.765 E(VDW )=651.277 E(ELEC)=-19319.745 | | E(HARM)=0.000 E(CDIH)=16.983 E(NCS )=0.000 E(NOE )=85.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2478.679 E(kin)=8883.672 temperature=500.388 | | Etotal =-11362.352 grad(E)=34.857 E(BOND)=2753.965 E(ANGL)=2385.197 | | E(DIHE)=1912.286 E(IMPR)=196.741 E(VDW )=675.648 E(ELEC)=-19398.757 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=92.175 | | 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)=52.418 E(kin)=57.139 temperature=3.218 | | Etotal =64.018 grad(E)=0.186 E(BOND)=33.003 E(ANGL)=46.515 | | E(DIHE)=17.266 E(IMPR)=5.698 E(VDW )=26.908 E(ELEC)=63.844 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=7.545 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1763.908 E(kin)=8894.844 temperature=501.017 | | Etotal =-10658.752 grad(E)=35.479 E(BOND)=2839.762 E(ANGL)=2417.054 | | E(DIHE)=2015.152 E(IMPR)=197.616 E(VDW )=690.588 E(ELEC)=-18935.906 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=97.174 | | 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 550 steps ----------------------- | E(kin)+E(total)=550.339 E(kin)=66.430 temperature=3.742 | | Etotal =549.144 grad(E)=0.606 E(BOND)=84.914 E(ANGL)=56.814 | | E(DIHE)=128.144 E(IMPR)=17.718 E(VDW )=111.177 E(ELEC)=389.860 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2550.791 E(kin)=8860.455 temperature=499.080 | | Etotal =-11411.246 grad(E)=35.008 E(BOND)=2785.990 E(ANGL)=2409.580 | | E(DIHE)=1910.735 E(IMPR)=217.732 E(VDW )=522.906 E(ELEC)=-19380.498 | | E(HARM)=0.000 E(CDIH)=22.424 E(NCS )=0.000 E(NOE )=99.884 | | 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)=-2518.820 E(kin)=8892.580 temperature=500.890 | | Etotal =-11411.400 grad(E)=34.836 E(BOND)=2748.031 E(ANGL)=2398.460 | | E(DIHE)=1917.971 E(IMPR)=204.429 E(VDW )=631.247 E(ELEC)=-19431.711 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=99.313 | | 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)=55.973 E(kin)=45.835 temperature=2.582 | | Etotal =63.030 grad(E)=0.252 E(BOND)=33.850 E(ANGL)=47.862 | | E(DIHE)=25.836 E(IMPR)=12.623 E(VDW )=56.272 E(ELEC)=42.464 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=5.588 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1826.817 E(kin)=8894.655 temperature=501.007 | | Etotal =-10721.472 grad(E)=35.426 E(BOND)=2832.118 E(ANGL)=2415.504 | | E(DIHE)=2007.054 E(IMPR)=198.184 E(VDW )=685.643 E(ELEC)=-18977.223 | | E(HARM)=0.000 E(CDIH)=19.895 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 600 steps ----------------------- | E(kin)+E(total)=566.946 E(kin)=64.967 temperature=3.659 | | Etotal =565.714 grad(E)=0.611 E(BOND)=85.719 E(ANGL)=56.358 | | E(DIHE)=125.816 E(IMPR)=17.452 E(VDW )=108.918 E(ELEC)=397.810 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=10.411 | | 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 664823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2515.712 E(kin)=8915.435 temperature=502.177 | | Etotal =-11431.147 grad(E)=34.710 E(BOND)=2741.692 E(ANGL)=2423.676 | | E(DIHE)=1853.716 E(IMPR)=199.461 E(VDW )=597.828 E(ELEC)=-19371.948 | | E(HARM)=0.000 E(CDIH)=26.664 E(NCS )=0.000 E(NOE )=97.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.382 E(kin)=8872.550 temperature=499.762 | | Etotal =-11454.932 grad(E)=34.795 E(BOND)=2744.426 E(ANGL)=2418.388 | | E(DIHE)=1872.578 E(IMPR)=205.932 E(VDW )=607.645 E(ELEC)=-19422.099 | | E(HARM)=0.000 E(CDIH)=18.629 E(NCS )=0.000 E(NOE )=99.569 | | 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)=39.577 E(kin)=48.317 temperature=2.722 | | Etotal =63.468 grad(E)=0.247 E(BOND)=44.664 E(ANGL)=36.476 | | E(DIHE)=14.606 E(IMPR)=4.590 E(VDW )=34.925 E(ELEC)=61.653 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=10.972 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1884.938 E(kin)=8892.955 temperature=500.911 | | Etotal =-10777.892 grad(E)=35.377 E(BOND)=2825.372 E(ANGL)=2415.726 | | E(DIHE)=1996.709 E(IMPR)=198.780 E(VDW )=679.643 E(ELEC)=-19011.445 | | E(HARM)=0.000 E(CDIH)=19.798 E(NCS )=0.000 E(NOE )=97.523 | | 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 650 steps ----------------------- | E(kin)+E(total)=580.826 E(kin)=64.111 temperature=3.611 | | Etotal =577.861 grad(E)=0.615 E(BOND)=86.498 E(ANGL)=55.089 | | E(DIHE)=126.144 E(IMPR)=16.942 E(VDW )=107.128 E(ELEC)=400.531 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2559.640 E(kin)=8940.237 temperature=503.574 | | Etotal =-11499.876 grad(E)=34.847 E(BOND)=2735.483 E(ANGL)=2387.688 | | E(DIHE)=1870.665 E(IMPR)=203.102 E(VDW )=593.369 E(ELEC)=-19402.286 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=91.364 | | 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)=-2536.446 E(kin)=8883.611 temperature=500.385 | | Etotal =-11420.057 grad(E)=34.892 E(BOND)=2754.992 E(ANGL)=2412.613 | | E(DIHE)=1860.585 E(IMPR)=203.093 E(VDW )=636.383 E(ELEC)=-19411.973 | | E(HARM)=0.000 E(CDIH)=21.348 E(NCS )=0.000 E(NOE )=102.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.639 E(kin)=49.966 temperature=2.814 | | Etotal =50.952 grad(E)=0.258 E(BOND)=35.125 E(ANGL)=40.658 | | E(DIHE)=10.565 E(IMPR)=5.210 E(VDW )=34.670 E(ELEC)=18.575 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=11.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1931.474 E(kin)=8892.287 temperature=500.873 | | Etotal =-10823.761 grad(E)=35.342 E(BOND)=2820.345 E(ANGL)=2415.504 | | E(DIHE)=1986.986 E(IMPR)=199.088 E(VDW )=676.553 E(ELEC)=-19040.054 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=97.907 | | 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 700 steps ----------------------- | E(kin)+E(total)=584.324 E(kin)=63.252 temperature=3.563 | | Etotal =581.041 grad(E)=0.609 E(BOND)=85.815 E(ANGL)=54.192 | | E(DIHE)=126.542 E(IMPR)=16.423 E(VDW )=104.244 E(ELEC)=399.539 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=10.640 | | 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 678505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2509.958 E(kin)=8843.910 temperature=498.148 | | Etotal =-11353.868 grad(E)=35.167 E(BOND)=2733.503 E(ANGL)=2473.089 | | E(DIHE)=1886.514 E(IMPR)=202.693 E(VDW )=491.309 E(ELEC)=-19255.016 | | E(HARM)=0.000 E(CDIH)=28.702 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.084 E(kin)=8869.594 temperature=499.595 | | Etotal =-11435.678 grad(E)=34.880 E(BOND)=2747.139 E(ANGL)=2410.732 | | E(DIHE)=1884.009 E(IMPR)=202.007 E(VDW )=503.259 E(ELEC)=-19294.619 | | E(HARM)=0.000 E(CDIH)=19.034 E(NCS )=0.000 E(NOE )=92.761 | | 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)=37.874 E(kin)=42.349 temperature=2.385 | | Etotal =56.997 grad(E)=0.164 E(BOND)=30.367 E(ANGL)=37.822 | | E(DIHE)=6.505 E(IMPR)=8.622 E(VDW )=46.666 E(ELEC)=56.249 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1973.781 E(kin)=8890.774 temperature=500.788 | | Etotal =-10864.556 grad(E)=35.312 E(BOND)=2815.465 E(ANGL)=2415.186 | | E(DIHE)=1980.121 E(IMPR)=199.283 E(VDW )=665.000 E(ELEC)=-19057.025 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=97.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=586.367 E(kin)=62.335 temperature=3.511 | | Etotal =581.908 grad(E)=0.601 E(BOND)=85.254 E(ANGL)=53.271 | | E(DIHE)=124.932 E(IMPR)=16.038 E(VDW )=110.255 E(ELEC)=391.449 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=10.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2645.802 E(kin)=8891.823 temperature=500.847 | | Etotal =-11537.625 grad(E)=35.099 E(BOND)=2753.683 E(ANGL)=2390.044 | | E(DIHE)=1872.543 E(IMPR)=209.525 E(VDW )=530.459 E(ELEC)=-19401.190 | | E(HARM)=0.000 E(CDIH)=15.275 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)=-2585.538 E(kin)=8894.615 temperature=501.004 | | Etotal =-11480.153 grad(E)=34.893 E(BOND)=2753.168 E(ANGL)=2408.720 | | E(DIHE)=1876.825 E(IMPR)=210.962 E(VDW )=496.576 E(ELEC)=-19336.093 | | E(HARM)=0.000 E(CDIH)=21.441 E(NCS )=0.000 E(NOE )=88.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.217 E(kin)=37.830 temperature=2.131 | | Etotal =47.774 grad(E)=0.190 E(BOND)=35.125 E(ANGL)=36.384 | | E(DIHE)=7.354 E(IMPR)=4.760 E(VDW )=22.065 E(ELEC)=36.724 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=10.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2012.016 E(kin)=8891.014 temperature=500.802 | | Etotal =-10903.031 grad(E)=35.285 E(BOND)=2811.571 E(ANGL)=2414.782 | | E(DIHE)=1973.665 E(IMPR)=200.013 E(VDW )=654.474 E(ELEC)=-19074.467 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=96.982 | | 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 800 steps ----------------------- | E(kin)+E(total)=586.804 E(kin)=61.099 temperature=3.442 | | Etotal =582.924 grad(E)=0.593 E(BOND)=84.371 E(ANGL)=52.398 | | E(DIHE)=123.536 E(IMPR)=15.828 E(VDW )=114.406 E(ELEC)=385.101 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=10.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2679.522 E(kin)=8867.198 temperature=499.460 | | Etotal =-11546.720 grad(E)=34.730 E(BOND)=2761.713 E(ANGL)=2353.610 | | E(DIHE)=1900.959 E(IMPR)=209.245 E(VDW )=537.302 E(ELEC)=-19431.238 | | E(HARM)=0.000 E(CDIH)=23.415 E(NCS )=0.000 E(NOE )=98.275 | | 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)=-2698.623 E(kin)=8879.922 temperature=500.177 | | Etotal =-11578.545 grad(E)=34.759 E(BOND)=2758.841 E(ANGL)=2336.636 | | E(DIHE)=1896.840 E(IMPR)=204.948 E(VDW )=568.638 E(ELEC)=-19456.525 | | E(HARM)=0.000 E(CDIH)=18.465 E(NCS )=0.000 E(NOE )=93.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.124 E(kin)=41.261 temperature=2.324 | | Etotal =44.624 grad(E)=0.251 E(BOND)=36.839 E(ANGL)=37.349 | | E(DIHE)=14.667 E(IMPR)=7.878 E(VDW )=24.650 E(ELEC)=31.938 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=4.771 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2052.405 E(kin)=8890.362 temperature=500.765 | | Etotal =-10942.767 grad(E)=35.255 E(BOND)=2808.470 E(ANGL)=2410.185 | | E(DIHE)=1969.146 E(IMPR)=200.303 E(VDW )=649.425 E(ELEC)=-19096.941 | | E(HARM)=0.000 E(CDIH)=19.862 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 850 steps ----------------------- | E(kin)+E(total)=591.790 E(kin)=60.171 temperature=3.389 | | Etotal =587.531 grad(E)=0.591 E(BOND)=83.268 E(ANGL)=54.811 | | E(DIHE)=121.255 E(IMPR)=15.518 E(VDW )=112.971 E(ELEC)=384.344 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=10.401 | | 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 693287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2660.698 E(kin)=8858.426 temperature=498.966 | | Etotal =-11519.125 grad(E)=34.616 E(BOND)=2785.622 E(ANGL)=2400.402 | | E(DIHE)=1870.048 E(IMPR)=214.489 E(VDW )=544.230 E(ELEC)=-19455.862 | | E(HARM)=0.000 E(CDIH)=17.280 E(NCS )=0.000 E(NOE )=104.667 | | 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)=-2680.626 E(kin)=8873.543 temperature=499.818 | | Etotal =-11554.170 grad(E)=34.727 E(BOND)=2751.814 E(ANGL)=2400.119 | | E(DIHE)=1895.177 E(IMPR)=209.665 E(VDW )=487.398 E(ELEC)=-19414.970 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=97.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.865 E(kin)=49.518 temperature=2.789 | | Etotal =54.674 grad(E)=0.316 E(BOND)=25.932 E(ANGL)=49.254 | | E(DIHE)=9.052 E(IMPR)=6.149 E(VDW )=29.407 E(ELEC)=31.773 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=7.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2087.306 E(kin)=8889.428 temperature=500.712 | | Etotal =-10976.734 grad(E)=35.225 E(BOND)=2805.322 E(ANGL)=2409.626 | | E(DIHE)=1965.037 E(IMPR)=200.823 E(VDW )=640.423 E(ELEC)=-19114.609 | | E(HARM)=0.000 E(CDIH)=19.834 E(NCS )=0.000 E(NOE )=96.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=592.871 E(kin)=59.753 temperature=3.366 | | Etotal =588.043 grad(E)=0.592 E(BOND)=82.183 E(ANGL)=54.566 | | E(DIHE)=119.070 E(IMPR)=15.301 E(VDW )=116.099 E(ELEC)=380.627 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=10.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2691.652 E(kin)=8939.639 temperature=503.541 | | Etotal =-11631.291 grad(E)=34.374 E(BOND)=2728.251 E(ANGL)=2374.699 | | E(DIHE)=1847.438 E(IMPR)=203.956 E(VDW )=448.532 E(ELEC)=-19350.557 | | E(HARM)=0.000 E(CDIH)=15.630 E(NCS )=0.000 E(NOE )=100.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2670.470 E(kin)=8882.473 temperature=500.321 | | Etotal =-11552.943 grad(E)=34.703 E(BOND)=2745.813 E(ANGL)=2409.409 | | E(DIHE)=1879.510 E(IMPR)=214.439 E(VDW )=466.052 E(ELEC)=-19384.364 | | E(HARM)=0.000 E(CDIH)=17.868 E(NCS )=0.000 E(NOE )=98.330 | | 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)=15.126 E(kin)=35.696 temperature=2.011 | | Etotal =37.938 grad(E)=0.218 E(BOND)=30.645 E(ANGL)=36.998 | | E(DIHE)=27.315 E(IMPR)=5.397 E(VDW )=41.253 E(ELEC)=41.599 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2117.999 E(kin)=8889.061 temperature=500.692 | | Etotal =-11007.060 grad(E)=35.198 E(BOND)=2802.190 E(ANGL)=2409.614 | | E(DIHE)=1960.535 E(IMPR)=201.540 E(VDW )=631.246 E(ELEC)=-19128.806 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=96.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=591.578 E(kin)=58.754 temperature=3.309 | | Etotal =586.708 grad(E)=0.590 E(BOND)=81.392 E(ANGL)=53.784 | | E(DIHE)=117.624 E(IMPR)=15.251 E(VDW )=119.897 E(ELEC)=375.461 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=10.168 | | 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 699741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2782.877 E(kin)=8926.176 temperature=502.782 | | Etotal =-11709.053 grad(E)=34.404 E(BOND)=2703.458 E(ANGL)=2372.477 | | E(DIHE)=1854.779 E(IMPR)=207.742 E(VDW )=507.813 E(ELEC)=-19475.104 | | E(HARM)=0.000 E(CDIH)=26.398 E(NCS )=0.000 E(NOE )=93.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2742.732 E(kin)=8888.670 temperature=500.670 | | Etotal =-11631.401 grad(E)=34.603 E(BOND)=2733.424 E(ANGL)=2360.164 | | E(DIHE)=1841.156 E(IMPR)=203.584 E(VDW )=514.614 E(ELEC)=-19401.641 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=98.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.053 E(kin)=38.990 temperature=2.196 | | Etotal =43.127 grad(E)=0.246 E(BOND)=32.307 E(ANGL)=42.694 | | E(DIHE)=6.097 E(IMPR)=4.336 E(VDW )=36.874 E(ELEC)=45.335 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2149.235 E(kin)=8889.042 temperature=500.691 | | Etotal =-11038.277 grad(E)=35.168 E(BOND)=2798.752 E(ANGL)=2407.142 | | E(DIHE)=1954.566 E(IMPR)=201.642 E(VDW )=625.414 E(ELEC)=-19142.448 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=96.977 | | 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 1000 steps ----------------------- | E(kin)+E(total)=592.476 E(kin)=57.926 temperature=3.263 | | Etotal =587.897 grad(E)=0.592 E(BOND)=81.057 E(ANGL)=54.364 | | E(DIHE)=117.569 E(IMPR)=14.903 E(VDW )=119.877 E(ELEC)=370.892 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=10.112 | | 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 702169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2861.349 E(kin)=8788.768 temperature=495.042 | | Etotal =-11650.116 grad(E)=34.821 E(BOND)=2724.411 E(ANGL)=2426.096 | | E(DIHE)=1871.740 E(IMPR)=207.184 E(VDW )=531.709 E(ELEC)=-19542.305 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=113.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2793.626 E(kin)=8883.550 temperature=500.381 | | Etotal =-11677.176 grad(E)=34.617 E(BOND)=2734.010 E(ANGL)=2356.413 | | E(DIHE)=1859.579 E(IMPR)=204.051 E(VDW )=554.463 E(ELEC)=-19505.074 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=99.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.500 E(kin)=47.833 temperature=2.694 | | Etotal =65.060 grad(E)=0.246 E(BOND)=34.104 E(ANGL)=39.193 | | E(DIHE)=12.108 E(IMPR)=5.119 E(VDW )=32.413 E(ELEC)=86.811 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2179.921 E(kin)=8888.780 temperature=500.676 | | Etotal =-11068.701 grad(E)=35.142 E(BOND)=2795.669 E(ANGL)=2404.726 | | E(DIHE)=1950.043 E(IMPR)=201.757 E(VDW )=622.036 E(ELEC)=-19159.716 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=97.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=594.335 E(kin)=57.497 temperature=3.239 | | Etotal =589.812 grad(E)=0.592 E(BOND)=80.640 E(ANGL)=54.814 | | E(DIHE)=116.535 E(IMPR)=14.595 E(VDW )=118.172 E(ELEC)=370.585 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=9.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2687.285 E(kin)=8861.497 temperature=499.139 | | Etotal =-11548.782 grad(E)=34.859 E(BOND)=2738.627 E(ANGL)=2418.685 | | E(DIHE)=1848.199 E(IMPR)=201.345 E(VDW )=337.832 E(ELEC)=-19202.986 | | E(HARM)=0.000 E(CDIH)=23.511 E(NCS )=0.000 E(NOE )=86.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.869 E(kin)=8857.246 temperature=498.900 | | Etotal =-11621.116 grad(E)=34.628 E(BOND)=2720.487 E(ANGL)=2380.608 | | E(DIHE)=1854.965 E(IMPR)=204.140 E(VDW )=447.958 E(ELEC)=-19347.635 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=99.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.328 E(kin)=42.028 temperature=2.367 | | Etotal =68.843 grad(E)=0.247 E(BOND)=30.676 E(ANGL)=27.573 | | E(DIHE)=10.042 E(IMPR)=3.664 E(VDW )=41.527 E(ELEC)=75.569 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2206.464 E(kin)=8887.347 temperature=500.595 | | Etotal =-11093.811 grad(E)=35.118 E(BOND)=2792.251 E(ANGL)=2403.630 | | E(DIHE)=1945.721 E(IMPR)=201.865 E(VDW )=614.123 E(ELEC)=-19168.258 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=97.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=593.403 E(kin)=57.263 temperature=3.225 | | Etotal =587.811 grad(E)=0.591 E(BOND)=80.593 E(ANGL)=54.109 | | E(DIHE)=115.585 E(IMPR)=14.290 E(VDW )=121.339 E(ELEC)=364.530 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=10.009 | | 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 704114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2785.784 E(kin)=9019.234 temperature=508.024 | | Etotal =-11805.018 grad(E)=34.164 E(BOND)=2649.236 E(ANGL)=2323.300 | | E(DIHE)=1839.373 E(IMPR)=208.784 E(VDW )=375.519 E(ELEC)=-19315.872 | | E(HARM)=0.000 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=99.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2717.131 E(kin)=8892.804 temperature=500.902 | | Etotal =-11609.935 grad(E)=34.586 E(BOND)=2709.128 E(ANGL)=2393.512 | | E(DIHE)=1840.025 E(IMPR)=206.903 E(VDW )=402.462 E(ELEC)=-19272.819 | | E(HARM)=0.000 E(CDIH)=17.953 E(NCS )=0.000 E(NOE )=92.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.382 E(kin)=55.049 temperature=3.101 | | Etotal =66.070 grad(E)=0.246 E(BOND)=37.963 E(ANGL)=32.223 | | E(DIHE)=7.546 E(IMPR)=5.751 E(VDW )=27.143 E(ELEC)=38.634 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2228.667 E(kin)=8887.584 temperature=500.608 | | Etotal =-11116.251 grad(E)=35.095 E(BOND)=2788.637 E(ANGL)=2403.190 | | E(DIHE)=1941.126 E(IMPR)=202.084 E(VDW )=604.920 E(ELEC)=-19172.804 | | E(HARM)=0.000 E(CDIH)=19.560 E(NCS )=0.000 E(NOE )=97.036 | | 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 1150 steps ----------------------- | E(kin)+E(total)=589.661 E(kin)=57.180 temperature=3.221 | | Etotal =584.609 grad(E)=0.590 E(BOND)=81.011 E(ANGL)=53.384 | | E(DIHE)=115.092 E(IMPR)=14.065 E(VDW )=126.404 E(ELEC)=357.246 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=9.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2789.301 E(kin)=8842.344 temperature=498.060 | | Etotal =-11631.645 grad(E)=34.360 E(BOND)=2653.652 E(ANGL)=2326.419 | | E(DIHE)=1840.096 E(IMPR)=197.768 E(VDW )=530.962 E(ELEC)=-19304.041 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=105.030 | | 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)=-2819.517 E(kin)=8872.137 temperature=499.738 | | Etotal =-11691.655 grad(E)=34.457 E(BOND)=2697.308 E(ANGL)=2342.771 | | E(DIHE)=1842.084 E(IMPR)=201.758 E(VDW )=441.022 E(ELEC)=-19335.951 | | E(HARM)=0.000 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=103.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.124 E(kin)=50.757 temperature=2.859 | | Etotal =57.362 grad(E)=0.236 E(BOND)=40.471 E(ANGL)=34.362 | | E(DIHE)=5.960 E(IMPR)=4.898 E(VDW )=64.558 E(ELEC)=63.484 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=9.353 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2253.286 E(kin)=8886.941 temperature=500.572 | | Etotal =-11140.226 grad(E)=35.069 E(BOND)=2784.832 E(ANGL)=2400.672 | | E(DIHE)=1936.999 E(IMPR)=202.071 E(VDW )=598.091 E(ELEC)=-19179.602 | | E(HARM)=0.000 E(CDIH)=19.422 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 1200 steps ----------------------- | E(kin)+E(total)=589.231 E(kin)=57.010 temperature=3.211 | | Etotal =583.853 grad(E)=0.593 E(BOND)=81.797 E(ANGL)=54.093 | | E(DIHE)=114.400 E(IMPR)=13.805 E(VDW )=128.680 E(ELEC)=351.479 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=9.985 | | 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 705825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2796.325 E(kin)=8853.365 temperature=498.681 | | Etotal =-11649.690 grad(E)=34.413 E(BOND)=2713.472 E(ANGL)=2349.504 | | E(DIHE)=1874.885 E(IMPR)=188.066 E(VDW )=465.298 E(ELEC)=-19345.401 | | E(HARM)=0.000 E(CDIH)=16.538 E(NCS )=0.000 E(NOE )=87.949 | | 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)=-2757.803 E(kin)=8877.772 temperature=500.056 | | Etotal =-11635.574 grad(E)=34.559 E(BOND)=2712.479 E(ANGL)=2355.165 | | E(DIHE)=1845.095 E(IMPR)=198.132 E(VDW )=485.286 E(ELEC)=-19346.492 | | E(HARM)=0.000 E(CDIH)=18.536 E(NCS )=0.000 E(NOE )=96.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.762 E(kin)=49.558 temperature=2.791 | | Etotal =59.830 grad(E)=0.228 E(BOND)=44.215 E(ANGL)=25.012 | | E(DIHE)=9.921 E(IMPR)=4.690 E(VDW )=19.755 E(ELEC)=37.937 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2273.466 E(kin)=8886.574 temperature=500.552 | | Etotal =-11160.040 grad(E)=35.048 E(BOND)=2781.938 E(ANGL)=2398.852 | | E(DIHE)=1933.323 E(IMPR)=201.913 E(VDW )=593.579 E(ELEC)=-19186.277 | | E(HARM)=0.000 E(CDIH)=19.386 E(NCS )=0.000 E(NOE )=97.246 | | 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 1250 steps ----------------------- | E(kin)+E(total)=585.781 E(kin)=56.759 temperature=3.197 | | Etotal =580.357 grad(E)=0.592 E(BOND)=81.867 E(ANGL)=53.978 | | E(DIHE)=113.543 E(IMPR)=13.580 E(VDW )=128.065 E(ELEC)=346.010 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2732.195 E(kin)=8893.170 temperature=500.923 | | Etotal =-11625.365 grad(E)=34.583 E(BOND)=2688.562 E(ANGL)=2433.030 | | E(DIHE)=1854.579 E(IMPR)=209.830 E(VDW )=407.346 E(ELEC)=-19334.093 | | E(HARM)=0.000 E(CDIH)=21.561 E(NCS )=0.000 E(NOE )=93.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2696.864 E(kin)=8870.581 temperature=499.651 | | Etotal =-11567.445 grad(E)=34.652 E(BOND)=2718.460 E(ANGL)=2397.161 | | E(DIHE)=1882.283 E(IMPR)=204.178 E(VDW )=448.599 E(ELEC)=-19330.120 | | E(HARM)=0.000 E(CDIH)=20.196 E(NCS )=0.000 E(NOE )=91.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.356 E(kin)=45.149 temperature=2.543 | | Etotal =53.354 grad(E)=0.235 E(BOND)=35.663 E(ANGL)=39.728 | | E(DIHE)=12.293 E(IMPR)=9.165 E(VDW )=22.507 E(ELEC)=27.171 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=9.196 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2289.751 E(kin)=8885.959 temperature=500.517 | | Etotal =-11175.710 grad(E)=35.033 E(BOND)=2779.496 E(ANGL)=2398.787 | | E(DIHE)=1931.360 E(IMPR)=202.000 E(VDW )=588.003 E(ELEC)=-19191.810 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=97.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=580.210 E(kin)=56.441 temperature=3.179 | | Etotal =574.550 grad(E)=0.587 E(BOND)=81.501 E(ANGL)=53.501 | | E(DIHE)=111.796 E(IMPR)=13.444 E(VDW )=128.711 E(ELEC)=340.459 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=9.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2783.793 E(kin)=8926.182 temperature=502.783 | | Etotal =-11709.975 grad(E)=34.472 E(BOND)=2647.554 E(ANGL)=2362.616 | | E(DIHE)=1850.826 E(IMPR)=194.202 E(VDW )=397.588 E(ELEC)=-19275.099 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=95.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2764.322 E(kin)=8884.147 temperature=500.415 | | Etotal =-11648.469 grad(E)=34.641 E(BOND)=2713.371 E(ANGL)=2376.488 | | E(DIHE)=1864.300 E(IMPR)=201.500 E(VDW )=369.263 E(ELEC)=-19285.872 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=95.603 | | 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)=23.912 E(kin)=43.597 temperature=2.456 | | Etotal =44.554 grad(E)=0.139 E(BOND)=42.719 E(ANGL)=25.380 | | E(DIHE)=9.118 E(IMPR)=6.156 E(VDW )=15.120 E(ELEC)=30.901 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=7.786 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2307.327 E(kin)=8885.892 temperature=500.513 | | Etotal =-11193.219 grad(E)=35.019 E(BOND)=2777.047 E(ANGL)=2397.961 | | E(DIHE)=1928.876 E(IMPR)=201.982 E(VDW )=579.901 E(ELEC)=-19195.294 | | E(HARM)=0.000 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=96.983 | | 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 1350 steps ----------------------- | E(kin)+E(total)=576.393 E(kin)=56.019 temperature=3.155 | | Etotal =570.900 grad(E)=0.581 E(BOND)=81.363 E(ANGL)=52.895 | | E(DIHE)=110.449 E(IMPR)=13.247 E(VDW )=132.921 E(ELEC)=334.619 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2679.051 E(kin)=8863.506 temperature=499.252 | | Etotal =-11542.556 grad(E)=34.860 E(BOND)=2777.547 E(ANGL)=2397.554 | | E(DIHE)=1855.167 E(IMPR)=197.024 E(VDW )=394.694 E(ELEC)=-19287.604 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=108.455 | | 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)=-2711.773 E(kin)=8863.659 temperature=499.261 | | Etotal =-11575.432 grad(E)=34.676 E(BOND)=2729.718 E(ANGL)=2385.461 | | E(DIHE)=1849.464 E(IMPR)=197.110 E(VDW )=389.564 E(ELEC)=-19247.098 | | E(HARM)=0.000 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=100.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.618 E(kin)=50.201 temperature=2.828 | | Etotal =51.887 grad(E)=0.157 E(BOND)=42.980 E(ANGL)=31.184 | | E(DIHE)=7.068 E(IMPR)=3.944 E(VDW )=29.607 E(ELEC)=36.157 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=4.771 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2321.772 E(kin)=8885.098 temperature=500.468 | | Etotal =-11206.870 grad(E)=35.006 E(BOND)=2775.357 E(ANGL)=2397.515 | | E(DIHE)=1926.040 E(IMPR)=201.808 E(VDW )=573.104 E(ELEC)=-19197.144 | | E(HARM)=0.000 E(CDIH)=19.328 E(NCS )=0.000 E(NOE )=97.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=571.009 E(kin)=55.974 temperature=3.153 | | Etotal =565.167 grad(E)=0.575 E(BOND)=80.788 E(ANGL)=52.327 | | E(DIHE)=109.464 E(IMPR)=13.061 E(VDW )=135.336 E(ELEC)=328.801 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=9.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2701.317 E(kin)=8830.713 temperature=497.405 | | Etotal =-11532.030 grad(E)=34.877 E(BOND)=2726.265 E(ANGL)=2483.683 | | E(DIHE)=1859.462 E(IMPR)=208.235 E(VDW )=405.210 E(ELEC)=-19320.517 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=89.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.605 E(kin)=8877.866 temperature=500.061 | | Etotal =-11547.471 grad(E)=34.796 E(BOND)=2737.691 E(ANGL)=2394.583 | | E(DIHE)=1844.657 E(IMPR)=193.909 E(VDW )=427.769 E(ELEC)=-19268.939 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=102.866 | | 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)=23.010 E(kin)=43.291 temperature=2.438 | | Etotal =45.893 grad(E)=0.156 E(BOND)=39.442 E(ANGL)=33.670 | | E(DIHE)=7.069 E(IMPR)=4.891 E(VDW )=15.768 E(ELEC)=43.866 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2333.766 E(kin)=8884.848 temperature=500.454 | | Etotal =-11218.615 grad(E)=34.999 E(BOND)=2774.058 E(ANGL)=2397.414 | | E(DIHE)=1923.234 E(IMPR)=201.535 E(VDW )=568.092 E(ELEC)=-19199.619 | | E(HARM)=0.000 E(CDIH)=19.350 E(NCS )=0.000 E(NOE )=97.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=564.672 E(kin)=55.600 temperature=3.132 | | Etotal =558.869 grad(E)=0.567 E(BOND)=80.015 E(ANGL)=51.798 | | E(DIHE)=108.588 E(IMPR)=12.946 E(VDW )=135.632 E(ELEC)=323.450 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=9.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2666.985 E(kin)=8874.728 temperature=499.884 | | Etotal =-11541.713 grad(E)=35.002 E(BOND)=2746.240 E(ANGL)=2428.328 | | E(DIHE)=1850.218 E(IMPR)=196.127 E(VDW )=453.320 E(ELEC)=-19333.409 | | E(HARM)=0.000 E(CDIH)=24.468 E(NCS )=0.000 E(NOE )=92.994 | | 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)=-2663.738 E(kin)=8874.651 temperature=499.880 | | Etotal =-11538.389 grad(E)=34.780 E(BOND)=2740.320 E(ANGL)=2422.329 | | E(DIHE)=1854.259 E(IMPR)=201.634 E(VDW )=465.027 E(ELEC)=-19341.366 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=99.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.166 E(kin)=36.114 temperature=2.034 | | Etotal =45.261 grad(E)=0.169 E(BOND)=34.209 E(ANGL)=32.044 | | E(DIHE)=6.197 E(IMPR)=5.022 E(VDW )=36.036 E(ELEC)=35.984 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=12.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2344.765 E(kin)=8884.508 temperature=500.435 | | Etotal =-11229.274 grad(E)=34.992 E(BOND)=2772.933 E(ANGL)=2398.244 | | E(DIHE)=1920.934 E(IMPR)=201.539 E(VDW )=564.657 E(ELEC)=-19204.344 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=97.391 | | 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 1500 steps ----------------------- | E(kin)+E(total)=558.362 E(kin)=55.092 temperature=3.103 | | Etotal =552.527 grad(E)=0.560 E(BOND)=79.150 E(ANGL)=51.457 | | E(DIHE)=107.484 E(IMPR)=12.761 E(VDW )=134.791 E(ELEC)=319.098 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=9.879 | | 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 707387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2653.779 E(kin)=8974.966 temperature=505.530 | | Etotal =-11628.745 grad(E)=34.469 E(BOND)=2683.365 E(ANGL)=2393.320 | | E(DIHE)=1856.128 E(IMPR)=206.333 E(VDW )=483.377 E(ELEC)=-19351.693 | | E(HARM)=0.000 E(CDIH)=17.488 E(NCS )=0.000 E(NOE )=82.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.185 E(kin)=8876.495 temperature=499.984 | | Etotal =-11582.680 grad(E)=34.678 E(BOND)=2730.088 E(ANGL)=2361.700 | | E(DIHE)=1843.424 E(IMPR)=197.036 E(VDW )=515.551 E(ELEC)=-19339.236 | | E(HARM)=0.000 E(CDIH)=18.636 E(NCS )=0.000 E(NOE )=90.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.818 E(kin)=60.038 temperature=3.382 | | Etotal =79.320 grad(E)=0.201 E(BOND)=39.113 E(ANGL)=39.166 | | E(DIHE)=10.349 E(IMPR)=6.135 E(VDW )=34.944 E(ELEC)=40.820 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.944 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2356.424 E(kin)=8884.250 temperature=500.421 | | Etotal =-11240.674 grad(E)=34.982 E(BOND)=2771.551 E(ANGL)=2397.065 | | E(DIHE)=1918.434 E(IMPR)=201.393 E(VDW )=563.073 E(ELEC)=-19208.696 | | E(HARM)=0.000 E(CDIH)=19.349 E(NCS )=0.000 E(NOE )=97.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=553.083 E(kin)=55.277 temperature=3.114 | | Etotal =547.303 grad(E)=0.555 E(BOND)=78.545 E(ANGL)=51.513 | | E(DIHE)=106.636 E(IMPR)=12.627 E(VDW )=133.030 E(ELEC)=314.898 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=9.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2594.802 E(kin)=8932.607 temperature=503.144 | | Etotal =-11527.409 grad(E)=34.232 E(BOND)=2628.544 E(ANGL)=2418.918 | | E(DIHE)=1888.658 E(IMPR)=206.974 E(VDW )=271.814 E(ELEC)=-19059.450 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=102.603 | | 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)=-2664.681 E(kin)=8867.517 temperature=499.478 | | Etotal =-11532.198 grad(E)=34.725 E(BOND)=2725.142 E(ANGL)=2402.086 | | E(DIHE)=1857.714 E(IMPR)=198.543 E(VDW )=421.831 E(ELEC)=-19258.244 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=101.044 | | 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)=56.001 E(kin)=51.667 temperature=2.910 | | Etotal =76.704 grad(E)=0.226 E(BOND)=47.799 E(ANGL)=28.318 | | E(DIHE)=17.948 E(IMPR)=3.449 E(VDW )=81.100 E(ELEC)=115.987 | | E(HARM)=0.000 E(CDIH)=5.810 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 1600 steps ----------------------------- | E(kin)+E(total)=-2366.057 E(kin)=8883.727 temperature=500.391 | | Etotal =-11249.784 grad(E)=34.974 E(BOND)=2770.101 E(ANGL)=2397.222 | | E(DIHE)=1916.537 E(IMPR)=201.304 E(VDW )=558.659 E(ELEC)=-19210.244 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=97.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=547.098 E(kin)=55.245 temperature=3.112 | | Etotal =541.236 grad(E)=0.549 E(BOND)=78.186 E(ANGL)=50.956 | | E(DIHE)=105.534 E(IMPR)=12.453 E(VDW )=133.991 E(ELEC)=310.735 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=9.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2642.183 E(kin)=8983.864 temperature=506.032 | | Etotal =-11626.048 grad(E)=34.559 E(BOND)=2709.358 E(ANGL)=2271.904 | | E(DIHE)=1846.839 E(IMPR)=201.765 E(VDW )=391.375 E(ELEC)=-19165.818 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=96.884 | | 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)=-2561.915 E(kin)=8884.689 temperature=500.445 | | Etotal =-11446.604 grad(E)=34.876 E(BOND)=2757.237 E(ANGL)=2402.685 | | E(DIHE)=1872.279 E(IMPR)=196.933 E(VDW )=373.783 E(ELEC)=-19160.476 | | E(HARM)=0.000 E(CDIH)=19.788 E(NCS )=0.000 E(NOE )=91.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.610 E(kin)=55.035 temperature=3.100 | | Etotal =71.783 grad(E)=0.303 E(BOND)=34.987 E(ANGL)=47.980 | | E(DIHE)=12.151 E(IMPR)=4.691 E(VDW )=53.229 E(ELEC)=50.270 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2371.992 E(kin)=8883.756 temperature=500.393 | | Etotal =-11255.748 grad(E)=34.971 E(BOND)=2769.711 E(ANGL)=2397.388 | | E(DIHE)=1915.196 E(IMPR)=201.172 E(VDW )=553.056 E(ELEC)=-19208.736 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=97.092 | | 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 1650 steps ----------------------- | E(kin)+E(total)=539.830 E(kin)=55.238 temperature=3.111 | | Etotal =534.185 grad(E)=0.544 E(BOND)=77.265 E(ANGL)=50.877 | | E(DIHE)=104.221 E(IMPR)=12.313 E(VDW )=136.013 E(ELEC)=306.235 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=9.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2680.238 E(kin)=9002.293 temperature=507.070 | | Etotal =-11682.531 grad(E)=34.619 E(BOND)=2722.606 E(ANGL)=2306.981 | | E(DIHE)=1834.081 E(IMPR)=206.555 E(VDW )=367.745 E(ELEC)=-19256.002 | | E(HARM)=0.000 E(CDIH)=22.511 E(NCS )=0.000 E(NOE )=112.992 | | 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)=-2667.306 E(kin)=8882.555 temperature=500.325 | | Etotal =-11549.861 grad(E)=34.880 E(BOND)=2756.707 E(ANGL)=2351.460 | | E(DIHE)=1839.725 E(IMPR)=201.139 E(VDW )=442.984 E(ELEC)=-19259.471 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=101.064 | | 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)=13.592 E(kin)=51.853 temperature=2.921 | | Etotal =54.387 grad(E)=0.352 E(BOND)=43.736 E(ANGL)=35.460 | | E(DIHE)=9.653 E(IMPR)=2.572 E(VDW )=37.509 E(ELEC)=26.352 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=9.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2380.678 E(kin)=8883.721 temperature=500.391 | | Etotal =-11264.399 grad(E)=34.968 E(BOND)=2769.329 E(ANGL)=2396.037 | | E(DIHE)=1912.976 E(IMPR)=201.171 E(VDW )=549.819 E(ELEC)=-19210.228 | | E(HARM)=0.000 E(CDIH)=19.289 E(NCS )=0.000 E(NOE )=97.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=534.172 E(kin)=55.142 temperature=3.106 | | Etotal =528.694 grad(E)=0.539 E(BOND)=76.520 E(ANGL)=51.084 | | E(DIHE)=103.479 E(IMPR)=12.139 E(VDW )=135.436 E(ELEC)=301.854 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2640.304 E(kin)=8837.858 temperature=497.808 | | Etotal =-11478.163 grad(E)=35.199 E(BOND)=2760.039 E(ANGL)=2378.746 | | E(DIHE)=1830.536 E(IMPR)=198.824 E(VDW )=318.796 E(ELEC)=-19086.904 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=104.223 | | 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)=-2704.589 E(kin)=8869.596 temperature=499.595 | | Etotal =-11574.185 grad(E)=34.882 E(BOND)=2748.172 E(ANGL)=2358.157 | | E(DIHE)=1829.411 E(IMPR)=190.625 E(VDW )=363.493 E(ELEC)=-19179.677 | | E(HARM)=0.000 E(CDIH)=19.694 E(NCS )=0.000 E(NOE )=95.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.925 E(kin)=61.826 temperature=3.482 | | Etotal =71.271 grad(E)=0.228 E(BOND)=43.115 E(ANGL)=45.497 | | E(DIHE)=6.460 E(IMPR)=10.454 E(VDW )=28.169 E(ELEC)=59.715 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=8.392 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2389.932 E(kin)=8883.317 temperature=500.368 | | Etotal =-11273.250 grad(E)=34.966 E(BOND)=2768.724 E(ANGL)=2394.955 | | E(DIHE)=1910.588 E(IMPR)=200.870 E(VDW )=544.495 E(ELEC)=-19209.355 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=97.173 | | 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 1750 steps ----------------------- | E(kin)+E(total)=529.287 E(kin)=55.394 temperature=3.120 | | Etotal =523.775 grad(E)=0.533 E(BOND)=75.852 E(ANGL)=51.322 | | E(DIHE)=102.942 E(IMPR)=12.221 E(VDW )=137.131 E(ELEC)=297.725 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=9.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2574.453 E(kin)=8833.894 temperature=497.584 | | Etotal =-11408.347 grad(E)=35.148 E(BOND)=2786.851 E(ANGL)=2407.408 | | E(DIHE)=1798.156 E(IMPR)=196.522 E(VDW )=455.587 E(ELEC)=-19174.365 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=102.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.457 E(kin)=8868.712 temperature=499.545 | | Etotal =-11498.169 grad(E)=34.911 E(BOND)=2738.676 E(ANGL)=2366.639 | | E(DIHE)=1822.561 E(IMPR)=189.990 E(VDW )=364.904 E(ELEC)=-19099.311 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=98.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.093 E(kin)=48.154 temperature=2.712 | | Etotal =62.943 grad(E)=0.370 E(BOND)=42.457 E(ANGL)=39.581 | | E(DIHE)=15.564 E(IMPR)=8.006 E(VDW )=56.382 E(ELEC)=35.343 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=9.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2396.586 E(kin)=8882.912 temperature=500.345 | | Etotal =-11279.497 grad(E)=34.964 E(BOND)=2767.890 E(ANGL)=2394.168 | | E(DIHE)=1908.143 E(IMPR)=200.567 E(VDW )=539.507 E(ELEC)=-19206.298 | | E(HARM)=0.000 E(CDIH)=19.328 E(NCS )=0.000 E(NOE )=97.198 | | 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 1800 steps ----------------------- | E(kin)+E(total)=523.396 E(kin)=55.258 temperature=3.113 | | Etotal =517.876 grad(E)=0.529 E(BOND)=75.288 E(ANGL)=51.244 | | E(DIHE)=102.560 E(IMPR)=12.255 E(VDW )=138.715 E(ELEC)=294.176 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=9.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2608.936 E(kin)=8818.608 temperature=496.723 | | Etotal =-11427.545 grad(E)=35.199 E(BOND)=2818.915 E(ANGL)=2385.532 | | E(DIHE)=1819.773 E(IMPR)=206.268 E(VDW )=376.852 E(ELEC)=-19161.638 | | E(HARM)=0.000 E(CDIH)=21.620 E(NCS )=0.000 E(NOE )=105.132 | | 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)=-2625.749 E(kin)=8880.943 temperature=500.234 | | Etotal =-11506.692 grad(E)=34.920 E(BOND)=2746.813 E(ANGL)=2376.084 | | E(DIHE)=1823.454 E(IMPR)=201.492 E(VDW )=385.575 E(ELEC)=-19160.491 | | E(HARM)=0.000 E(CDIH)=21.017 E(NCS )=0.000 E(NOE )=99.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.631 E(kin)=54.522 temperature=3.071 | | Etotal =59.353 grad(E)=0.259 E(BOND)=41.179 E(ANGL)=26.516 | | E(DIHE)=9.693 E(IMPR)=9.077 E(VDW )=20.729 E(ELEC)=29.424 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2402.779 E(kin)=8882.858 temperature=500.342 | | Etotal =-11285.638 grad(E)=34.963 E(BOND)=2767.320 E(ANGL)=2393.679 | | E(DIHE)=1905.854 E(IMPR)=200.592 E(VDW )=535.346 E(ELEC)=-19205.060 | | E(HARM)=0.000 E(CDIH)=19.374 E(NCS )=0.000 E(NOE )=97.256 | | 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 1850 steps ----------------------- | E(kin)+E(total)=517.645 E(kin)=55.239 temperature=3.111 | | Etotal =512.250 grad(E)=0.524 E(BOND)=74.649 E(ANGL)=50.819 | | E(DIHE)=102.105 E(IMPR)=12.180 E(VDW )=139.128 E(ELEC)=290.309 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2568.910 E(kin)=8837.949 temperature=497.813 | | Etotal =-11406.859 grad(E)=35.156 E(BOND)=2828.485 E(ANGL)=2396.194 | | E(DIHE)=1832.584 E(IMPR)=199.506 E(VDW )=473.914 E(ELEC)=-19248.607 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=101.103 | | 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)=-2626.591 E(kin)=8872.414 temperature=499.754 | | Etotal =-11499.005 grad(E)=34.889 E(BOND)=2743.177 E(ANGL)=2380.483 | | E(DIHE)=1834.692 E(IMPR)=196.718 E(VDW )=429.013 E(ELEC)=-19204.069 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=101.472 | | 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)=33.841 E(kin)=47.387 temperature=2.669 | | Etotal =57.801 grad(E)=0.199 E(BOND)=40.120 E(ANGL)=22.939 | | E(DIHE)=9.358 E(IMPR)=4.618 E(VDW )=38.089 E(ELEC)=33.226 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=7.494 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2408.669 E(kin)=8882.583 temperature=500.327 | | Etotal =-11291.253 grad(E)=34.961 E(BOND)=2766.685 E(ANGL)=2393.332 | | E(DIHE)=1903.981 E(IMPR)=200.490 E(VDW )=532.548 E(ELEC)=-19205.034 | | E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=97.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=512.073 E(kin)=55.072 temperature=3.102 | | Etotal =506.704 grad(E)=0.518 E(BOND)=74.048 E(ANGL)=50.328 | | E(DIHE)=101.406 E(IMPR)=12.058 E(VDW )=138.474 E(ELEC)=286.514 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=9.694 | | 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 701890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2543.170 E(kin)=8920.413 temperature=502.458 | | Etotal =-11463.584 grad(E)=34.829 E(BOND)=2730.338 E(ANGL)=2326.489 | | E(DIHE)=1838.137 E(IMPR)=196.962 E(VDW )=351.896 E(ELEC)=-18999.780 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=83.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.563 E(kin)=8874.594 temperature=499.877 | | Etotal =-11465.157 grad(E)=34.842 E(BOND)=2737.345 E(ANGL)=2340.857 | | E(DIHE)=1824.028 E(IMPR)=193.153 E(VDW )=369.696 E(ELEC)=-19043.664 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=96.499 | | 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)=28.695 E(kin)=47.999 temperature=2.704 | | Etotal =53.768 grad(E)=0.214 E(BOND)=41.796 E(ANGL)=39.147 | | E(DIHE)=9.615 E(IMPR)=7.908 E(VDW )=63.568 E(ELEC)=92.976 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2413.333 E(kin)=8882.379 temperature=500.315 | | Etotal =-11295.712 grad(E)=34.958 E(BOND)=2765.932 E(ANGL)=2391.987 | | E(DIHE)=1901.931 E(IMPR)=200.302 E(VDW )=528.373 E(ELEC)=-19200.897 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=97.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=506.303 E(kin)=54.917 temperature=3.093 | | Etotal =500.994 grad(E)=0.513 E(BOND)=73.545 E(ANGL)=50.755 | | E(DIHE)=100.904 E(IMPR)=12.026 E(VDW )=139.462 E(ELEC)=284.355 | | E(HARM)=0.000 E(CDIH)=5.233 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 700381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2556.103 E(kin)=8848.446 temperature=498.404 | | Etotal =-11404.548 grad(E)=35.047 E(BOND)=2742.141 E(ANGL)=2414.227 | | E(DIHE)=1830.765 E(IMPR)=214.196 E(VDW )=364.923 E(ELEC)=-19084.086 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=99.377 | | 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)=-2524.301 E(kin)=8877.125 temperature=500.019 | | Etotal =-11401.426 grad(E)=34.928 E(BOND)=2745.876 E(ANGL)=2395.056 | | E(DIHE)=1834.101 E(IMPR)=199.110 E(VDW )=366.005 E(ELEC)=-19057.188 | | E(HARM)=0.000 E(CDIH)=16.097 E(NCS )=0.000 E(NOE )=99.516 | | 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)=31.661 E(kin)=39.242 temperature=2.210 | | Etotal =49.180 grad(E)=0.231 E(BOND)=41.037 E(ANGL)=33.682 | | E(DIHE)=12.003 E(IMPR)=9.486 E(VDW )=18.189 E(ELEC)=31.801 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2416.107 E(kin)=8882.247 temperature=500.308 | | Etotal =-11298.355 grad(E)=34.957 E(BOND)=2765.431 E(ANGL)=2392.063 | | E(DIHE)=1900.236 E(IMPR)=200.272 E(VDW )=524.313 E(ELEC)=-19197.304 | | E(HARM)=0.000 E(CDIH)=19.234 E(NCS )=0.000 E(NOE )=97.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=500.259 E(kin)=54.586 temperature=3.075 | | Etotal =495.029 grad(E)=0.508 E(BOND)=72.976 E(ANGL)=50.401 | | E(DIHE)=100.214 E(IMPR)=11.971 E(VDW )=140.051 E(ELEC)=281.718 | | E(HARM)=0.000 E(CDIH)=5.228 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.02896 -0.02332 0.02487 ang. mom. [amu A/ps] : -19330.45324-398581.86632 -43543.01073 kin. ener. [Kcal/mol] : 0.71196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 698537 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)=-1348.784 E(kin)=8735.598 temperature=492.048 | | Etotal =-10084.382 grad(E)=34.569 E(BOND)=2692.495 E(ANGL)=2477.851 | | E(DIHE)=3051.276 E(IMPR)=299.875 E(VDW )=364.923 E(ELEC)=-19084.086 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=99.377 | | 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 698566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1254.528 E(kin)=8869.404 temperature=499.584 | | Etotal =-10123.933 grad(E)=35.307 E(BOND)=2921.109 E(ANGL)=2410.059 | | E(DIHE)=2895.499 E(IMPR)=261.465 E(VDW )=301.256 E(ELEC)=-19030.985 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=98.960 | | 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)=-1201.962 E(kin)=8869.824 temperature=499.608 | | Etotal =-10071.786 grad(E)=35.344 E(BOND)=2801.655 E(ANGL)=2491.154 | | E(DIHE)=2930.089 E(IMPR)=263.376 E(VDW )=335.584 E(ELEC)=-19006.679 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=98.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.295 E(kin)=91.718 temperature=5.166 | | Etotal =84.734 grad(E)=0.397 E(BOND)=64.344 E(ANGL)=48.712 | | E(DIHE)=34.177 E(IMPR)=14.025 E(VDW )=20.735 E(ELEC)=36.927 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=5.939 | | 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 699503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1313.741 E(kin)=8833.403 temperature=497.557 | | Etotal =-10147.145 grad(E)=35.405 E(BOND)=2864.181 E(ANGL)=2493.824 | | E(DIHE)=2912.044 E(IMPR)=233.518 E(VDW )=338.035 E(ELEC)=-19112.302 | | E(HARM)=0.000 E(CDIH)=26.233 E(NCS )=0.000 E(NOE )=97.322 | | 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)=-1301.403 E(kin)=8883.479 temperature=500.377 | | Etotal =-10184.882 grad(E)=35.240 E(BOND)=2792.843 E(ANGL)=2422.817 | | E(DIHE)=2921.460 E(IMPR)=242.316 E(VDW )=353.571 E(ELEC)=-19030.194 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=93.974 | | 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)=30.653 E(kin)=66.050 temperature=3.720 | | Etotal =68.454 grad(E)=0.389 E(BOND)=50.456 E(ANGL)=51.889 | | E(DIHE)=8.354 E(IMPR)=7.746 E(VDW )=24.341 E(ELEC)=33.733 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=5.597 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1251.682 E(kin)=8876.652 temperature=499.993 | | Etotal =-10128.334 grad(E)=35.292 E(BOND)=2797.249 E(ANGL)=2456.986 | | E(DIHE)=2925.774 E(IMPR)=252.846 E(VDW )=344.578 E(ELEC)=-19018.436 | | E(HARM)=0.000 E(CDIH)=16.192 E(NCS )=0.000 E(NOE )=96.477 | | 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)=59.706 E(kin)=80.212 temperature=4.518 | | Etotal =95.554 grad(E)=0.397 E(BOND)=57.986 E(ANGL)=60.829 | | E(DIHE)=25.250 E(IMPR)=15.467 E(VDW )=24.333 E(ELEC)=37.269 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1374.895 E(kin)=8742.043 temperature=492.411 | | Etotal =-10116.938 grad(E)=35.905 E(BOND)=2868.348 E(ANGL)=2573.954 | | E(DIHE)=2907.868 E(IMPR)=223.560 E(VDW )=369.617 E(ELEC)=-19191.830 | | E(HARM)=0.000 E(CDIH)=22.161 E(NCS )=0.000 E(NOE )=109.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1377.531 E(kin)=8884.340 temperature=500.426 | | Etotal =-10261.872 grad(E)=35.175 E(BOND)=2792.146 E(ANGL)=2436.455 | | E(DIHE)=2898.783 E(IMPR)=232.846 E(VDW )=408.872 E(ELEC)=-19155.326 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=104.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.373 E(kin)=65.108 temperature=3.667 | | Etotal =69.586 grad(E)=0.476 E(BOND)=44.821 E(ANGL)=57.143 | | E(DIHE)=6.422 E(IMPR)=4.776 E(VDW )=33.447 E(ELEC)=44.581 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1293.632 E(kin)=8879.215 temperature=500.137 | | Etotal =-10172.847 grad(E)=35.253 E(BOND)=2795.548 E(ANGL)=2450.142 | | E(DIHE)=2916.777 E(IMPR)=246.179 E(VDW )=366.009 E(ELEC)=-19064.066 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=99.212 | | 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 150 steps ----------------------- | E(kin)+E(total)=78.893 E(kin)=75.601 temperature=4.258 | | Etotal =107.999 grad(E)=0.428 E(BOND)=54.009 E(ANGL)=60.406 | | E(DIHE)=24.509 E(IMPR)=16.000 E(VDW )=41.064 E(ELEC)=75.846 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1329.042 E(kin)=8881.440 temperature=500.262 | | Etotal =-10210.482 grad(E)=35.382 E(BOND)=2798.772 E(ANGL)=2432.422 | | E(DIHE)=2881.054 E(IMPR)=240.295 E(VDW )=314.214 E(ELEC)=-19002.861 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=109.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1375.177 E(kin)=8873.495 temperature=499.815 | | Etotal =-10248.673 grad(E)=35.143 E(BOND)=2783.935 E(ANGL)=2447.395 | | E(DIHE)=2887.915 E(IMPR)=242.879 E(VDW )=339.008 E(ELEC)=-19075.458 | | E(HARM)=0.000 E(CDIH)=20.549 E(NCS )=0.000 E(NOE )=105.105 | | 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)=22.529 E(kin)=53.746 temperature=3.027 | | Etotal =56.707 grad(E)=0.246 E(BOND)=46.534 E(ANGL)=45.339 | | E(DIHE)=8.711 E(IMPR)=7.358 E(VDW )=10.056 E(ELEC)=38.671 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1314.018 E(kin)=8877.785 temperature=500.056 | | Etotal =-10191.803 grad(E)=35.226 E(BOND)=2792.645 E(ANGL)=2449.455 | | E(DIHE)=2909.562 E(IMPR)=245.354 E(VDW )=359.259 E(ELEC)=-19066.914 | | E(HARM)=0.000 E(CDIH)=18.151 E(NCS )=0.000 E(NOE )=100.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.729 E(kin)=70.816 temperature=3.989 | | Etotal =103.101 grad(E)=0.394 E(BOND)=52.482 E(ANGL)=57.026 | | E(DIHE)=25.013 E(IMPR)=14.407 E(VDW )=37.771 E(ELEC)=68.649 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=7.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.05592 0.05062 -0.01455 ang. mom. [amu A/ps] :-148729.13934-229211.68453 -14219.65488 kin. ener. [Kcal/mol] : 2.09992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1542.998 E(kin)=8561.226 temperature=482.226 | | Etotal =-10104.224 grad(E)=34.882 E(BOND)=2746.604 E(ANGL)=2494.730 | | E(DIHE)=2881.054 E(IMPR)=336.413 E(VDW )=314.214 E(ELEC)=-19002.861 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=109.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1957.074 E(kin)=8416.700 temperature=474.085 | | Etotal =-10373.774 grad(E)=35.307 E(BOND)=2816.724 E(ANGL)=2351.565 | | E(DIHE)=2889.225 E(IMPR)=264.510 E(VDW )=319.168 E(ELEC)=-19126.985 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=97.409 | | 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)=-1817.118 E(kin)=8483.175 temperature=477.829 | | Etotal =-10300.293 grad(E)=35.246 E(BOND)=2780.128 E(ANGL)=2362.117 | | E(DIHE)=2883.226 E(IMPR)=292.571 E(VDW )=336.332 E(ELEC)=-19068.996 | | E(HARM)=0.000 E(CDIH)=16.581 E(NCS )=0.000 E(NOE )=97.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.557 E(kin)=85.248 temperature=4.802 | | Etotal =114.644 grad(E)=0.364 E(BOND)=56.028 E(ANGL)=58.034 | | E(DIHE)=9.991 E(IMPR)=20.245 E(VDW )=26.842 E(ELEC)=46.827 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2170.219 E(kin)=8439.614 temperature=475.376 | | Etotal =-10609.834 grad(E)=34.945 E(BOND)=2682.523 E(ANGL)=2269.865 | | E(DIHE)=2895.728 E(IMPR)=249.130 E(VDW )=397.705 E(ELEC)=-19211.113 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=86.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2144.062 E(kin)=8459.850 temperature=476.516 | | Etotal =-10603.912 grad(E)=34.858 E(BOND)=2731.276 E(ANGL)=2277.736 | | E(DIHE)=2887.152 E(IMPR)=254.886 E(VDW )=406.223 E(ELEC)=-19279.652 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=98.568 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.455 E(kin)=63.038 temperature=3.551 | | Etotal =67.998 grad(E)=0.233 E(BOND)=52.207 E(ANGL)=42.035 | | E(DIHE)=10.248 E(IMPR)=14.016 E(VDW )=32.024 E(ELEC)=78.070 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=14.903 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1980.590 E(kin)=8471.512 temperature=477.172 | | Etotal =-10452.103 grad(E)=35.052 E(BOND)=2755.702 E(ANGL)=2319.926 | | E(DIHE)=2885.189 E(IMPR)=273.729 E(VDW )=371.277 E(ELEC)=-19174.324 | | E(HARM)=0.000 E(CDIH)=18.240 E(NCS )=0.000 E(NOE )=98.157 | | 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)=192.127 E(kin)=75.871 temperature=4.274 | | Etotal =178.689 grad(E)=0.362 E(BOND)=59.405 E(ANGL)=65.936 | | E(DIHE)=10.309 E(IMPR)=25.655 E(VDW )=45.762 E(ELEC)=123.442 | | E(HARM)=0.000 E(CDIH)=4.822 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 | ------------------------------------------------------------------------------- NBONDS: found 701740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2119.871 E(kin)=8394.590 temperature=472.840 | | Etotal =-10514.462 grad(E)=35.025 E(BOND)=2658.298 E(ANGL)=2411.691 | | E(DIHE)=2874.315 E(IMPR)=274.889 E(VDW )=295.043 E(ELEC)=-19132.768 | | E(HARM)=0.000 E(CDIH)=12.753 E(NCS )=0.000 E(NOE )=91.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.841 E(kin)=8425.806 temperature=474.598 | | Etotal =-10574.648 grad(E)=34.835 E(BOND)=2727.260 E(ANGL)=2284.076 | | E(DIHE)=2892.729 E(IMPR)=262.637 E(VDW )=363.512 E(ELEC)=-19216.815 | | E(HARM)=0.000 E(CDIH)=18.853 E(NCS )=0.000 E(NOE )=93.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.435 E(kin)=54.873 temperature=3.091 | | Etotal =60.464 grad(E)=0.237 E(BOND)=43.416 E(ANGL)=43.995 | | E(DIHE)=14.000 E(IMPR)=7.897 E(VDW )=39.260 E(ELEC)=48.462 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2036.674 E(kin)=8456.277 temperature=476.314 | | Etotal =-10492.951 grad(E)=34.980 E(BOND)=2746.222 E(ANGL)=2307.976 | | E(DIHE)=2887.702 E(IMPR)=270.031 E(VDW )=368.689 E(ELEC)=-19188.488 | | E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=96.472 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.776 E(kin)=72.839 temperature=4.103 | | Etotal =160.755 grad(E)=0.341 E(BOND)=56.221 E(ANGL)=61.880 | | E(DIHE)=12.199 E(IMPR)=22.066 E(VDW )=43.856 E(ELEC)=106.502 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=10.339 | | 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 701584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2278.712 E(kin)=8444.541 temperature=475.653 | | Etotal =-10723.253 grad(E)=34.917 E(BOND)=2660.712 E(ANGL)=2225.346 | | E(DIHE)=2908.967 E(IMPR)=274.238 E(VDW )=362.325 E(ELEC)=-19263.090 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=90.169 | | 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)=-2206.890 E(kin)=8454.909 temperature=476.237 | | Etotal =-10661.799 grad(E)=34.784 E(BOND)=2720.046 E(ANGL)=2298.472 | | E(DIHE)=2889.287 E(IMPR)=268.448 E(VDW )=373.105 E(ELEC)=-19331.389 | | E(HARM)=0.000 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=104.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.549 E(kin)=56.479 temperature=3.181 | | Etotal =81.586 grad(E)=0.269 E(BOND)=50.046 E(ANGL)=41.755 | | E(DIHE)=20.577 E(IMPR)=12.059 E(VDW )=26.552 E(ELEC)=77.767 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=9.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2079.228 E(kin)=8455.935 temperature=476.295 | | Etotal =-10535.163 grad(E)=34.931 E(BOND)=2739.678 E(ANGL)=2305.600 | | E(DIHE)=2888.099 E(IMPR)=269.636 E(VDW )=369.793 E(ELEC)=-19224.213 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=98.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.950 E(kin)=69.116 temperature=3.893 | | Etotal =162.454 grad(E)=0.336 E(BOND)=55.903 E(ANGL)=57.660 | | E(DIHE)=14.763 E(IMPR)=20.050 E(VDW )=40.279 E(ELEC)=117.677 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=10.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.03347 -0.01762 -0.01708 ang. mom. [amu A/ps] : -11631.70415 257399.98363-275546.47870 kin. ener. [Kcal/mol] : 0.61303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2538.332 E(kin)=8065.603 temperature=454.309 | | Etotal =-10603.935 grad(E)=34.521 E(BOND)=2611.506 E(ANGL)=2284.175 | | E(DIHE)=2908.967 E(IMPR)=383.933 E(VDW )=362.325 E(ELEC)=-19263.090 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=90.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2970.194 E(kin)=7938.415 temperature=447.145 | | Etotal =-10908.609 grad(E)=33.898 E(BOND)=2539.879 E(ANGL)=2272.828 | | E(DIHE)=2869.003 E(IMPR)=316.230 E(VDW )=380.423 E(ELEC)=-19384.794 | | E(HARM)=0.000 E(CDIH)=20.620 E(NCS )=0.000 E(NOE )=77.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2846.503 E(kin)=8038.810 temperature=452.800 | | Etotal =-10885.313 grad(E)=33.798 E(BOND)=2576.326 E(ANGL)=2237.625 | | E(DIHE)=2884.266 E(IMPR)=323.935 E(VDW )=376.449 E(ELEC)=-19393.185 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=94.101 | | 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)=117.117 E(kin)=61.268 temperature=3.451 | | Etotal =86.663 grad(E)=0.240 E(BOND)=38.592 E(ANGL)=36.496 | | E(DIHE)=13.937 E(IMPR)=23.324 E(VDW )=17.272 E(ELEC)=49.524 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=10.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3014.115 E(kin)=7995.293 temperature=450.349 | | Etotal =-11009.408 grad(E)=33.688 E(BOND)=2519.076 E(ANGL)=2227.778 | | E(DIHE)=2893.896 E(IMPR)=269.489 E(VDW )=425.223 E(ELEC)=-19454.932 | | E(HARM)=0.000 E(CDIH)=17.173 E(NCS )=0.000 E(NOE )=92.891 | | 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)=-3014.610 E(kin)=7995.815 temperature=450.378 | | Etotal =-11010.425 grad(E)=33.644 E(BOND)=2549.609 E(ANGL)=2191.074 | | E(DIHE)=2882.893 E(IMPR)=279.705 E(VDW )=394.893 E(ELEC)=-19423.736 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=97.844 | | 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)=27.073 E(kin)=38.073 temperature=2.145 | | Etotal =42.046 grad(E)=0.235 E(BOND)=46.860 E(ANGL)=33.822 | | E(DIHE)=12.787 E(IMPR)=11.527 E(VDW )=15.110 E(ELEC)=41.102 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=7.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2930.557 E(kin)=8017.313 temperature=451.589 | | Etotal =-10947.869 grad(E)=33.721 E(BOND)=2562.968 E(ANGL)=2214.350 | | E(DIHE)=2883.580 E(IMPR)=301.820 E(VDW )=385.671 E(ELEC)=-19408.460 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=95.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.539 E(kin)=55.352 temperature=3.118 | | Etotal =92.479 grad(E)=0.250 E(BOND)=44.956 E(ANGL)=42.186 | | E(DIHE)=13.392 E(IMPR)=28.767 E(VDW )=18.664 E(ELEC)=48.004 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3191.974 E(kin)=8022.319 temperature=451.871 | | Etotal =-11214.293 grad(E)=33.593 E(BOND)=2534.459 E(ANGL)=2173.716 | | E(DIHE)=2881.730 E(IMPR)=262.121 E(VDW )=450.047 E(ELEC)=-19614.871 | | E(HARM)=0.000 E(CDIH)=15.142 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3071.889 E(kin)=8012.303 temperature=451.307 | | Etotal =-11084.191 grad(E)=33.628 E(BOND)=2549.026 E(ANGL)=2194.780 | | E(DIHE)=2894.689 E(IMPR)=286.665 E(VDW )=455.822 E(ELEC)=-19571.070 | | E(HARM)=0.000 E(CDIH)=15.636 E(NCS )=0.000 E(NOE )=90.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.952 E(kin)=33.381 temperature=1.880 | | Etotal =74.229 grad(E)=0.178 E(BOND)=35.781 E(ANGL)=29.939 | | E(DIHE)=13.135 E(IMPR)=10.292 E(VDW )=19.728 E(ELEC)=58.284 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=9.606 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2977.667 E(kin)=8015.643 temperature=451.495 | | Etotal =-10993.310 grad(E)=33.690 E(BOND)=2558.320 E(ANGL)=2207.827 | | E(DIHE)=2887.283 E(IMPR)=296.768 E(VDW )=409.054 E(ELEC)=-19462.664 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=94.068 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.065 E(kin)=49.189 temperature=2.771 | | Etotal =108.018 grad(E)=0.232 E(BOND)=42.630 E(ANGL)=39.627 | | E(DIHE)=14.301 E(IMPR)=25.259 E(VDW )=38.152 E(ELEC)=92.437 | | E(HARM)=0.000 E(CDIH)=3.993 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 701127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3199.940 E(kin)=7973.089 temperature=449.098 | | Etotal =-11173.029 grad(E)=33.366 E(BOND)=2530.259 E(ANGL)=2177.870 | | E(DIHE)=2879.296 E(IMPR)=318.778 E(VDW )=558.113 E(ELEC)=-19760.271 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=107.152 | | 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)=-3234.113 E(kin)=7987.312 temperature=449.899 | | Etotal =-11221.425 grad(E)=33.454 E(BOND)=2533.867 E(ANGL)=2169.652 | | E(DIHE)=2870.285 E(IMPR)=295.439 E(VDW )=468.826 E(ELEC)=-19679.660 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=103.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.011 E(kin)=36.772 temperature=2.071 | | Etotal =44.426 grad(E)=0.168 E(BOND)=41.599 E(ANGL)=47.078 | | E(DIHE)=9.618 E(IMPR)=20.432 E(VDW )=38.378 E(ELEC)=43.910 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=10.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3041.779 E(kin)=8008.560 temperature=451.096 | | Etotal =-11050.339 grad(E)=33.631 E(BOND)=2552.207 E(ANGL)=2198.283 | | E(DIHE)=2883.033 E(IMPR)=296.436 E(VDW )=423.997 E(ELEC)=-19516.913 | | E(HARM)=0.000 E(CDIH)=16.070 E(NCS )=0.000 E(NOE )=96.548 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.909 E(kin)=47.992 temperature=2.703 | | Etotal =137.845 grad(E)=0.241 E(BOND)=43.677 E(ANGL)=44.778 | | E(DIHE)=15.188 E(IMPR)=24.150 E(VDW )=46.149 E(ELEC)=125.377 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=10.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.03038 0.02681 0.04641 ang. mom. [amu A/ps] : -32821.11714-425774.39944-193337.35811 kin. ener. [Kcal/mol] : 1.35090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3487.379 E(kin)=7543.953 temperature=424.926 | | Etotal =-11031.332 grad(E)=33.078 E(BOND)=2487.119 E(ANGL)=2235.195 | | E(DIHE)=2879.296 E(IMPR)=446.289 E(VDW )=558.113 E(ELEC)=-19760.271 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=107.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4073.455 E(kin)=7596.637 temperature=427.894 | | Etotal =-11670.092 grad(E)=32.069 E(BOND)=2397.352 E(ANGL)=2013.933 | | E(DIHE)=2865.532 E(IMPR)=303.991 E(VDW )=356.926 E(ELEC)=-19709.013 | | E(HARM)=0.000 E(CDIH)=10.978 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3798.688 E(kin)=7617.619 temperature=429.075 | | Etotal =-11416.307 grad(E)=32.491 E(BOND)=2448.615 E(ANGL)=2106.814 | | E(DIHE)=2870.715 E(IMPR)=338.020 E(VDW )=441.076 E(ELEC)=-19735.732 | | E(HARM)=0.000 E(CDIH)=14.461 E(NCS )=0.000 E(NOE )=99.723 | | 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)=196.444 E(kin)=58.723 temperature=3.308 | | Etotal =195.209 grad(E)=0.401 E(BOND)=49.780 E(ANGL)=61.298 | | E(DIHE)=10.926 E(IMPR)=34.660 E(VDW )=55.653 E(ELEC)=52.311 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=4.767 | | 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 700867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4131.771 E(kin)=7546.504 temperature=425.070 | | Etotal =-11678.274 grad(E)=31.994 E(BOND)=2358.844 E(ANGL)=2009.174 | | E(DIHE)=2889.210 E(IMPR)=310.488 E(VDW )=435.722 E(ELEC)=-19795.937 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=99.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4100.190 E(kin)=7551.512 temperature=425.352 | | Etotal =-11651.702 grad(E)=32.199 E(BOND)=2414.332 E(ANGL)=2049.340 | | E(DIHE)=2876.237 E(IMPR)=307.954 E(VDW )=391.440 E(ELEC)=-19800.910 | | E(HARM)=0.000 E(CDIH)=15.216 E(NCS )=0.000 E(NOE )=94.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.625 E(kin)=37.401 temperature=2.107 | | Etotal =42.066 grad(E)=0.227 E(BOND)=32.019 E(ANGL)=24.636 | | E(DIHE)=7.261 E(IMPR)=11.416 E(VDW )=29.696 E(ELEC)=32.016 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3949.439 E(kin)=7584.565 temperature=427.214 | | Etotal =-11534.004 grad(E)=32.345 E(BOND)=2431.473 E(ANGL)=2078.077 | | E(DIHE)=2873.476 E(IMPR)=322.987 E(VDW )=416.258 E(ELEC)=-19768.321 | | E(HARM)=0.000 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=97.206 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.560 E(kin)=59.297 temperature=3.340 | | Etotal =183.823 grad(E)=0.357 E(BOND)=45.227 E(ANGL)=54.845 | | E(DIHE)=9.678 E(IMPR)=29.864 E(VDW )=51.044 E(ELEC)=54.247 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=5.357 | | 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 701880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4286.284 E(kin)=7554.608 temperature=425.526 | | Etotal =-11840.891 grad(E)=32.080 E(BOND)=2406.768 E(ANGL)=2090.052 | | E(DIHE)=2862.577 E(IMPR)=285.846 E(VDW )=524.318 E(ELEC)=-20105.154 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=79.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4206.130 E(kin)=7565.222 temperature=426.124 | | Etotal =-11771.352 grad(E)=32.081 E(BOND)=2410.055 E(ANGL)=2031.101 | | E(DIHE)=2887.956 E(IMPR)=296.570 E(VDW )=476.367 E(ELEC)=-19986.992 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=97.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.201 E(kin)=51.981 temperature=2.928 | | Etotal =73.629 grad(E)=0.195 E(BOND)=41.119 E(ANGL)=40.645 | | E(DIHE)=9.611 E(IMPR)=8.447 E(VDW )=39.382 E(ELEC)=93.568 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=10.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4035.003 E(kin)=7578.118 temperature=426.850 | | Etotal =-11613.120 grad(E)=32.257 E(BOND)=2424.334 E(ANGL)=2062.418 | | E(DIHE)=2878.303 E(IMPR)=314.181 E(VDW )=436.295 E(ELEC)=-19841.211 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=97.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.440 E(kin)=57.688 temperature=3.249 | | Etotal =191.971 grad(E)=0.336 E(BOND)=45.046 E(ANGL)=55.194 | | E(DIHE)=11.825 E(IMPR)=27.810 E(VDW )=55.289 E(ELEC)=124.524 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4207.246 E(kin)=7522.077 temperature=423.694 | | Etotal =-11729.324 grad(E)=32.206 E(BOND)=2416.399 E(ANGL)=2053.089 | | E(DIHE)=2878.596 E(IMPR)=339.906 E(VDW )=557.452 E(ELEC)=-20091.322 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=102.830 | | 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)=-4291.204 E(kin)=7534.930 temperature=424.418 | | Etotal =-11826.134 grad(E)=31.993 E(BOND)=2403.220 E(ANGL)=2060.587 | | E(DIHE)=2872.093 E(IMPR)=311.580 E(VDW )=486.737 E(ELEC)=-20072.131 | | E(HARM)=0.000 E(CDIH)=13.231 E(NCS )=0.000 E(NOE )=98.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.145 E(kin)=50.318 temperature=2.834 | | Etotal =74.660 grad(E)=0.166 E(BOND)=49.570 E(ANGL)=23.235 | | E(DIHE)=10.919 E(IMPR)=18.427 E(VDW )=43.302 E(ELEC)=23.917 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4099.053 E(kin)=7567.321 temperature=426.242 | | Etotal =-11666.374 grad(E)=32.191 E(BOND)=2419.056 E(ANGL)=2061.961 | | E(DIHE)=2876.750 E(IMPR)=313.531 E(VDW )=448.905 E(ELEC)=-19898.941 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=97.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.210 E(kin)=58.980 temperature=3.322 | | Etotal =193.755 grad(E)=0.324 E(BOND)=47.114 E(ANGL)=49.197 | | E(DIHE)=11.913 E(IMPR)=25.811 E(VDW )=56.908 E(ELEC)=147.550 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=6.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.01629 -0.02838 -0.02264 ang. mom. [amu A/ps] : 259521.72372-380220.76485 -33688.47955 kin. ener. [Kcal/mol] : 0.56333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4531.745 E(kin)=7048.716 temperature=397.031 | | Etotal =-11580.461 grad(E)=32.008 E(BOND)=2375.376 E(ANGL)=2107.013 | | E(DIHE)=2878.596 E(IMPR)=475.869 E(VDW )=557.452 E(ELEC)=-20091.322 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=102.830 | | 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 705292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5079.066 E(kin)=7159.898 temperature=403.294 | | Etotal =-12238.964 grad(E)=31.348 E(BOND)=2357.519 E(ANGL)=1928.364 | | E(DIHE)=2863.220 E(IMPR)=318.668 E(VDW )=541.145 E(ELEC)=-20342.648 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=83.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4837.430 E(kin)=7171.170 temperature=403.928 | | Etotal =-12008.600 grad(E)=31.457 E(BOND)=2367.297 E(ANGL)=1987.699 | | E(DIHE)=2870.846 E(IMPR)=346.633 E(VDW )=522.492 E(ELEC)=-20216.960 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=97.781 | | 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)=181.326 E(kin)=43.286 temperature=2.438 | | Etotal =171.292 grad(E)=0.236 E(BOND)=43.765 E(ANGL)=48.246 | | E(DIHE)=12.530 E(IMPR)=32.000 E(VDW )=40.023 E(ELEC)=53.078 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=9.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5305.932 E(kin)=7100.875 temperature=399.969 | | Etotal =-12406.808 grad(E)=30.770 E(BOND)=2287.359 E(ANGL)=1921.459 | | E(DIHE)=2874.165 E(IMPR)=306.557 E(VDW )=572.878 E(ELEC)=-20485.517 | | E(HARM)=0.000 E(CDIH)=16.784 E(NCS )=0.000 E(NOE )=99.508 | | 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)=-5219.725 E(kin)=7126.658 temperature=401.421 | | Etotal =-12346.383 grad(E)=31.059 E(BOND)=2332.662 E(ANGL)=1910.590 | | E(DIHE)=2882.805 E(IMPR)=310.613 E(VDW )=549.236 E(ELEC)=-20443.389 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=95.321 | | 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)=68.048 E(kin)=42.237 temperature=2.379 | | Etotal =71.339 grad(E)=0.288 E(BOND)=45.769 E(ANGL)=42.541 | | E(DIHE)=8.239 E(IMPR)=10.504 E(VDW )=11.164 E(ELEC)=51.886 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5028.578 E(kin)=7148.914 temperature=402.675 | | Etotal =-12177.491 grad(E)=31.258 E(BOND)=2349.980 E(ANGL)=1949.145 | | E(DIHE)=2876.825 E(IMPR)=328.623 E(VDW )=535.864 E(ELEC)=-20330.174 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=96.551 | | 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 100 steps ----------------------- | E(kin)+E(total)=235.143 E(kin)=48.210 temperature=2.716 | | Etotal =213.867 grad(E)=0.330 E(BOND)=48.010 E(ANGL)=59.625 | | E(DIHE)=12.174 E(IMPR)=29.858 E(VDW )=32.281 E(ELEC)=124.788 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=8.100 | | 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 706634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5260.902 E(kin)=7123.422 temperature=401.239 | | Etotal =-12384.324 grad(E)=31.090 E(BOND)=2349.193 E(ANGL)=1861.405 | | E(DIHE)=2874.778 E(IMPR)=315.294 E(VDW )=564.911 E(ELEC)=-20460.175 | | E(HARM)=0.000 E(CDIH)=13.654 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)=-5242.759 E(kin)=7097.550 temperature=399.782 | | Etotal =-12340.309 grad(E)=31.084 E(BOND)=2339.796 E(ANGL)=1922.062 | | E(DIHE)=2875.372 E(IMPR)=321.841 E(VDW )=584.659 E(ELEC)=-20497.697 | | E(HARM)=0.000 E(CDIH)=19.949 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)=23.843 E(kin)=41.835 temperature=2.356 | | Etotal =41.926 grad(E)=0.216 E(BOND)=37.324 E(ANGL)=31.386 | | E(DIHE)=5.563 E(IMPR)=11.613 E(VDW )=10.629 E(ELEC)=30.762 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=4.786 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5099.971 E(kin)=7131.792 temperature=401.710 | | Etotal =-12231.764 grad(E)=31.200 E(BOND)=2346.585 E(ANGL)=1940.117 | | E(DIHE)=2876.341 E(IMPR)=326.363 E(VDW )=552.129 E(ELEC)=-20386.015 | | E(HARM)=0.000 E(CDIH)=17.113 E(NCS )=0.000 E(NOE )=95.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.359 E(kin)=52.145 temperature=2.937 | | Etotal =192.275 grad(E)=0.308 E(BOND)=44.990 E(ANGL)=53.493 | | E(DIHE)=10.468 E(IMPR)=25.486 E(VDW )=35.517 E(ELEC)=130.128 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5333.202 E(kin)=7135.808 temperature=401.937 | | Etotal =-12469.010 grad(E)=30.804 E(BOND)=2309.775 E(ANGL)=1871.827 | | E(DIHE)=2880.262 E(IMPR)=336.856 E(VDW )=590.214 E(ELEC)=-20565.328 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=99.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.270 E(kin)=7110.107 temperature=400.489 | | Etotal =-12463.377 grad(E)=30.981 E(BOND)=2335.478 E(ANGL)=1872.155 | | E(DIHE)=2862.030 E(IMPR)=331.846 E(VDW )=594.998 E(ELEC)=-20576.965 | | E(HARM)=0.000 E(CDIH)=17.926 E(NCS )=0.000 E(NOE )=99.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.847 E(kin)=49.168 temperature=2.769 | | Etotal =57.965 grad(E)=0.236 E(BOND)=34.538 E(ANGL)=32.172 | | E(DIHE)=10.706 E(IMPR)=8.690 E(VDW )=16.866 E(ELEC)=54.816 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5163.296 E(kin)=7126.371 temperature=401.405 | | Etotal =-12289.667 grad(E)=31.145 E(BOND)=2343.808 E(ANGL)=1923.126 | | E(DIHE)=2872.763 E(IMPR)=327.733 E(VDW )=562.846 E(ELEC)=-20433.753 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=96.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.171 E(kin)=52.267 temperature=2.944 | | Etotal =196.534 grad(E)=0.307 E(BOND)=42.888 E(ANGL)=57.192 | | E(DIHE)=12.217 E(IMPR)=22.620 E(VDW )=36.902 E(ELEC)=142.435 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=7.132 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.02295 0.00536 -0.00521 ang. mom. [amu A/ps] : 71246.71573 76369.69588 36222.93486 kin. ener. [Kcal/mol] : 0.20728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5561.864 E(kin)=6758.851 temperature=380.704 | | Etotal =-12320.716 grad(E)=30.679 E(BOND)=2270.722 E(ANGL)=1924.431 | | E(DIHE)=2880.262 E(IMPR)=471.599 E(VDW )=590.214 E(ELEC)=-20565.328 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=99.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6147.947 E(kin)=6654.935 temperature=374.851 | | Etotal =-12802.882 grad(E)=30.181 E(BOND)=2278.301 E(ANGL)=1822.190 | | E(DIHE)=2853.865 E(IMPR)=334.028 E(VDW )=563.081 E(ELEC)=-20761.665 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=91.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5934.947 E(kin)=6727.355 temperature=378.930 | | Etotal =-12662.303 grad(E)=30.467 E(BOND)=2264.272 E(ANGL)=1836.644 | | E(DIHE)=2856.715 E(IMPR)=357.851 E(VDW )=564.767 E(ELEC)=-20664.015 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=102.866 | | 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)=170.399 E(kin)=52.540 temperature=2.959 | | Etotal =138.615 grad(E)=0.351 E(BOND)=27.949 E(ANGL)=37.417 | | E(DIHE)=8.113 E(IMPR)=29.274 E(VDW )=40.720 E(ELEC)=94.048 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=8.100 | | 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 710462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6248.934 E(kin)=6661.858 temperature=375.241 | | Etotal =-12910.792 grad(E)=29.795 E(BOND)=2195.232 E(ANGL)=1798.410 | | E(DIHE)=2887.224 E(IMPR)=327.661 E(VDW )=759.457 E(ELEC)=-20983.630 | | E(HARM)=0.000 E(CDIH)=22.743 E(NCS )=0.000 E(NOE )=82.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6247.439 E(kin)=6669.743 temperature=375.685 | | Etotal =-12917.182 grad(E)=30.072 E(BOND)=2227.219 E(ANGL)=1807.377 | | E(DIHE)=2871.004 E(IMPR)=326.691 E(VDW )=657.930 E(ELEC)=-20915.331 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=91.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.295 E(kin)=51.892 temperature=2.923 | | Etotal =61.352 grad(E)=0.223 E(BOND)=29.552 E(ANGL)=35.651 | | E(DIHE)=6.053 E(IMPR)=10.182 E(VDW )=77.669 E(ELEC)=90.727 | | E(HARM)=0.000 E(CDIH)=3.225 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 100 steps ----------------------------- | E(kin)+E(total)=-6091.193 E(kin)=6698.549 temperature=377.307 | | Etotal =-12789.742 grad(E)=30.269 E(BOND)=2245.746 E(ANGL)=1822.011 | | E(DIHE)=2863.859 E(IMPR)=342.271 E(VDW )=611.348 E(ELEC)=-20789.673 | | E(HARM)=0.000 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=97.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.009 E(kin)=59.636 temperature=3.359 | | Etotal =166.523 grad(E)=0.354 E(BOND)=34.212 E(ANGL)=39.366 | | E(DIHE)=10.113 E(IMPR)=26.890 E(VDW )=77.557 E(ELEC)=155.974 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=8.718 | | 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 712623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6433.004 E(kin)=6697.281 temperature=377.236 | | Etotal =-13130.285 grad(E)=29.743 E(BOND)=2186.050 E(ANGL)=1748.331 | | E(DIHE)=2864.361 E(IMPR)=336.497 E(VDW )=668.523 E(ELEC)=-21044.365 | | E(HARM)=0.000 E(CDIH)=19.468 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6318.011 E(kin)=6682.514 temperature=376.404 | | Etotal =-13000.525 grad(E)=29.940 E(BOND)=2221.412 E(ANGL)=1784.480 | | E(DIHE)=2878.462 E(IMPR)=332.873 E(VDW )=677.672 E(ELEC)=-21006.255 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=95.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.552 E(kin)=55.306 temperature=3.115 | | Etotal =98.943 grad(E)=0.270 E(BOND)=37.674 E(ANGL)=28.527 | | E(DIHE)=9.593 E(IMPR)=12.868 E(VDW )=34.010 E(ELEC)=32.022 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=6.860 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6166.799 E(kin)=6693.204 temperature=377.006 | | Etotal =-12860.003 grad(E)=30.160 E(BOND)=2237.634 E(ANGL)=1809.500 | | E(DIHE)=2868.727 E(IMPR)=339.138 E(VDW )=633.456 E(ELEC)=-20861.867 | | E(HARM)=0.000 E(CDIH)=16.533 E(NCS )=0.000 E(NOE )=96.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.193 E(kin)=58.717 temperature=3.307 | | Etotal =177.829 grad(E)=0.363 E(BOND)=37.216 E(ANGL)=40.217 | | E(DIHE)=12.093 E(IMPR)=23.598 E(VDW )=73.302 E(ELEC)=164.269 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=8.172 | | 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 715170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6342.489 E(kin)=6588.425 temperature=371.104 | | Etotal =-12930.914 grad(E)=30.246 E(BOND)=2244.466 E(ANGL)=1854.993 | | E(DIHE)=2875.957 E(IMPR)=343.453 E(VDW )=728.587 E(ELEC)=-21074.072 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=82.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6394.715 E(kin)=6644.482 temperature=374.262 | | Etotal =-13039.197 grad(E)=29.872 E(BOND)=2214.011 E(ANGL)=1784.708 | | E(DIHE)=2883.724 E(IMPR)=327.580 E(VDW )=672.102 E(ELEC)=-21023.117 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=88.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.092 E(kin)=29.053 temperature=1.636 | | Etotal =50.602 grad(E)=0.190 E(BOND)=24.670 E(ANGL)=46.768 | | E(DIHE)=8.799 E(IMPR)=12.682 E(VDW )=18.589 E(ELEC)=19.324 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=5.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6223.778 E(kin)=6681.024 temperature=376.320 | | Etotal =-12904.801 grad(E)=30.088 E(BOND)=2231.728 E(ANGL)=1803.302 | | E(DIHE)=2872.476 E(IMPR)=336.248 E(VDW )=643.118 E(ELEC)=-20902.180 | | E(HARM)=0.000 E(CDIH)=15.701 E(NCS )=0.000 E(NOE )=94.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.298 E(kin)=56.937 temperature=3.207 | | Etotal =174.293 grad(E)=0.351 E(BOND)=35.994 E(ANGL)=43.302 | | E(DIHE)=13.085 E(IMPR)=21.975 E(VDW )=66.305 E(ELEC)=158.767 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=8.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.00828 0.04763 0.04790 ang. mom. [amu A/ps] : 46064.89125 -34788.27892-319704.32107 kin. ener. [Kcal/mol] : 1.64821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6589.724 E(kin)=6186.208 temperature=348.449 | | Etotal =-12775.932 grad(E)=30.202 E(BOND)=2207.889 E(ANGL)=1909.170 | | E(DIHE)=2875.957 E(IMPR)=480.835 E(VDW )=728.587 E(ELEC)=-21074.072 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=82.649 | | 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 717603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7251.313 E(kin)=6232.229 temperature=351.041 | | Etotal =-13483.542 grad(E)=29.022 E(BOND)=2105.812 E(ANGL)=1696.130 | | E(DIHE)=2874.788 E(IMPR)=333.785 E(VDW )=727.014 E(ELEC)=-21323.820 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=93.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6982.303 E(kin)=6295.121 temperature=354.583 | | Etotal =-13277.424 grad(E)=29.251 E(BOND)=2139.873 E(ANGL)=1745.138 | | E(DIHE)=2880.118 E(IMPR)=335.832 E(VDW )=686.473 E(ELEC)=-21167.517 | | E(HARM)=0.000 E(CDIH)=11.700 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.404 E(kin)=51.579 temperature=2.905 | | Etotal =178.240 grad(E)=0.321 E(BOND)=45.335 E(ANGL)=54.005 | | E(DIHE)=10.103 E(IMPR)=32.673 E(VDW )=36.760 E(ELEC)=90.525 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=5.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7263.223 E(kin)=6297.722 temperature=354.730 | | Etotal =-13560.946 grad(E)=28.687 E(BOND)=2119.032 E(ANGL)=1639.298 | | E(DIHE)=2868.986 E(IMPR)=300.078 E(VDW )=781.940 E(ELEC)=-21376.537 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=89.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7306.048 E(kin)=6216.142 temperature=350.135 | | Etotal =-13522.190 grad(E)=28.888 E(BOND)=2108.469 E(ANGL)=1665.695 | | E(DIHE)=2871.520 E(IMPR)=318.979 E(VDW )=768.726 E(ELEC)=-21360.930 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=92.811 | | 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)=33.002 E(kin)=47.642 temperature=2.684 | | Etotal =52.416 grad(E)=0.185 E(BOND)=38.464 E(ANGL)=38.593 | | E(DIHE)=10.291 E(IMPR)=8.808 E(VDW )=36.942 E(ELEC)=29.667 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7144.175 E(kin)=6255.631 temperature=352.359 | | Etotal =-13399.807 grad(E)=29.070 E(BOND)=2124.171 E(ANGL)=1705.417 | | E(DIHE)=2875.819 E(IMPR)=327.406 E(VDW )=727.600 E(ELEC)=-21264.224 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=91.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.327 E(kin)=63.439 temperature=3.573 | | Etotal =179.544 grad(E)=0.319 E(BOND)=44.876 E(ANGL)=61.488 | | E(DIHE)=11.066 E(IMPR)=25.368 E(VDW )=55.222 E(ELEC)=117.854 | | E(HARM)=0.000 E(CDIH)=3.135 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 717625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7375.966 E(kin)=6169.575 temperature=347.512 | | Etotal =-13545.541 grad(E)=28.572 E(BOND)=2135.786 E(ANGL)=1731.823 | | E(DIHE)=2859.599 E(IMPR)=311.344 E(VDW )=737.282 E(ELEC)=-21433.226 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=100.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7326.375 E(kin)=6223.777 temperature=350.565 | | Etotal =-13550.152 grad(E)=28.901 E(BOND)=2107.266 E(ANGL)=1696.302 | | E(DIHE)=2861.350 E(IMPR)=311.316 E(VDW )=730.597 E(ELEC)=-21365.768 | | E(HARM)=0.000 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=92.805 | | 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)=52.621 E(kin)=52.517 temperature=2.958 | | Etotal =69.788 grad(E)=0.307 E(BOND)=38.911 E(ANGL)=39.380 | | E(DIHE)=8.212 E(IMPR)=14.290 E(VDW )=26.732 E(ELEC)=51.098 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7204.908 E(kin)=6245.013 temperature=351.761 | | Etotal =-13449.922 grad(E)=29.014 E(BOND)=2118.536 E(ANGL)=1702.378 | | E(DIHE)=2870.996 E(IMPR)=322.042 E(VDW )=728.599 E(ELEC)=-21298.072 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=92.192 | | 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)=199.468 E(kin)=61.870 temperature=3.485 | | Etotal =167.742 grad(E)=0.325 E(BOND)=43.713 E(ANGL)=55.281 | | E(DIHE)=12.274 E(IMPR)=23.551 E(VDW )=47.678 E(ELEC)=111.452 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=5.594 | | 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 718060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7496.875 E(kin)=6226.254 temperature=350.704 | | Etotal =-13723.129 grad(E)=28.601 E(BOND)=2154.273 E(ANGL)=1666.368 | | E(DIHE)=2852.837 E(IMPR)=288.170 E(VDW )=772.017 E(ELEC)=-21565.955 | | E(HARM)=0.000 E(CDIH)=11.077 E(NCS )=0.000 E(NOE )=98.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7401.382 E(kin)=6231.185 temperature=350.982 | | Etotal =-13632.568 grad(E)=28.772 E(BOND)=2093.242 E(ANGL)=1689.681 | | E(DIHE)=2854.646 E(IMPR)=316.116 E(VDW )=720.166 E(ELEC)=-21417.456 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=96.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.698 E(kin)=43.447 temperature=2.447 | | Etotal =79.480 grad(E)=0.175 E(BOND)=38.248 E(ANGL)=32.066 | | E(DIHE)=5.828 E(IMPR)=15.294 E(VDW )=38.095 E(ELEC)=70.302 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=6.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7254.027 E(kin)=6241.556 temperature=351.566 | | Etotal =-13495.583 grad(E)=28.953 E(BOND)=2112.212 E(ANGL)=1699.204 | | E(DIHE)=2866.908 E(IMPR)=320.561 E(VDW )=726.491 E(ELEC)=-21327.918 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=93.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.174 E(kin)=58.126 temperature=3.274 | | Etotal =170.109 grad(E)=0.312 E(BOND)=43.804 E(ANGL)=50.786 | | E(DIHE)=13.100 E(IMPR)=21.933 E(VDW )=45.618 E(ELEC)=114.996 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.01969 -0.01902 -0.00603 ang. mom. [amu A/ps] :-176867.79958 261161.29957 75883.56361 kin. ener. [Kcal/mol] : 0.27957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7862.584 E(kin)=5735.383 temperature=323.055 | | Etotal =-13597.967 grad(E)=28.606 E(BOND)=2114.756 E(ANGL)=1715.778 | | E(DIHE)=2852.837 E(IMPR)=403.438 E(VDW )=772.017 E(ELEC)=-21565.955 | | E(HARM)=0.000 E(CDIH)=11.077 E(NCS )=0.000 E(NOE )=98.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8177.333 E(kin)=5813.143 temperature=327.435 | | Etotal =-13990.476 grad(E)=27.854 E(BOND)=2049.204 E(ANGL)=1582.413 | | E(DIHE)=2875.933 E(IMPR)=329.298 E(VDW )=666.862 E(ELEC)=-21604.753 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=98.661 | | 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)=-8043.977 E(kin)=5810.114 temperature=327.265 | | Etotal =-13854.091 grad(E)=27.909 E(BOND)=2030.966 E(ANGL)=1619.272 | | E(DIHE)=2857.919 E(IMPR)=340.823 E(VDW )=716.723 E(ELEC)=-21527.793 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=96.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.071 E(kin)=40.119 temperature=2.260 | | Etotal =89.571 grad(E)=0.347 E(BOND)=39.582 E(ANGL)=40.960 | | E(DIHE)=6.240 E(IMPR)=15.102 E(VDW )=53.983 E(ELEC)=37.625 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=6.135 | | 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 719257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8405.751 E(kin)=5766.279 temperature=324.796 | | Etotal =-14172.031 grad(E)=27.294 E(BOND)=2037.822 E(ANGL)=1566.275 | | E(DIHE)=2889.486 E(IMPR)=290.625 E(VDW )=755.409 E(ELEC)=-21812.869 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=91.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8324.124 E(kin)=5796.094 temperature=326.475 | | Etotal =-14120.218 grad(E)=27.559 E(BOND)=1991.169 E(ANGL)=1557.759 | | E(DIHE)=2879.279 E(IMPR)=312.439 E(VDW )=709.267 E(ELEC)=-21676.814 | | E(HARM)=0.000 E(CDIH)=14.498 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)=59.762 E(kin)=37.841 temperature=2.131 | | Etotal =56.583 grad(E)=0.250 E(BOND)=27.452 E(ANGL)=27.034 | | E(DIHE)=8.789 E(IMPR)=14.120 E(VDW )=34.728 E(ELEC)=76.330 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8184.051 E(kin)=5803.104 temperature=326.870 | | Etotal =-13987.155 grad(E)=27.734 E(BOND)=2011.068 E(ANGL)=1588.516 | | E(DIHE)=2868.599 E(IMPR)=326.631 E(VDW )=712.995 E(ELEC)=-21602.303 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=94.106 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.571 E(kin)=39.622 temperature=2.232 | | Etotal =152.703 grad(E)=0.349 E(BOND)=39.448 E(ANGL)=46.371 | | E(DIHE)=13.121 E(IMPR)=20.375 E(VDW )=45.541 E(ELEC)=95.775 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8462.597 E(kin)=5796.461 temperature=326.496 | | Etotal =-14259.057 grad(E)=27.283 E(BOND)=1990.212 E(ANGL)=1554.893 | | E(DIHE)=2858.573 E(IMPR)=333.435 E(VDW )=783.774 E(ELEC)=-21881.138 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=86.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8424.089 E(kin)=5777.631 temperature=325.435 | | Etotal =-14201.720 grad(E)=27.377 E(BOND)=1989.101 E(ANGL)=1540.293 | | E(DIHE)=2876.316 E(IMPR)=307.404 E(VDW )=818.262 E(ELEC)=-21837.710 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=94.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.662 E(kin)=31.547 temperature=1.777 | | Etotal =36.264 grad(E)=0.194 E(BOND)=35.015 E(ANGL)=29.262 | | E(DIHE)=9.559 E(IMPR)=12.366 E(VDW )=30.386 E(ELEC)=51.697 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=6.736 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8264.063 E(kin)=5794.613 temperature=326.392 | | Etotal =-14058.677 grad(E)=27.615 E(BOND)=2003.746 E(ANGL)=1572.441 | | E(DIHE)=2871.172 E(IMPR)=320.222 E(VDW )=748.084 E(ELEC)=-21680.772 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=94.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.835 E(kin)=39.019 temperature=2.198 | | Etotal =161.909 grad(E)=0.350 E(BOND)=39.412 E(ANGL)=47.283 | | E(DIHE)=12.588 E(IMPR)=20.246 E(VDW )=64.443 E(ELEC)=138.999 | | E(HARM)=0.000 E(CDIH)=3.788 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 723452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724203 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)=-8416.648 E(kin)=5843.954 temperature=329.171 | | Etotal =-14260.601 grad(E)=27.195 E(BOND)=1962.921 E(ANGL)=1506.747 | | E(DIHE)=2877.849 E(IMPR)=304.271 E(VDW )=809.456 E(ELEC)=-21825.936 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=90.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8442.131 E(kin)=5765.638 temperature=324.759 | | Etotal =-14207.770 grad(E)=27.367 E(BOND)=1987.060 E(ANGL)=1532.688 | | E(DIHE)=2870.596 E(IMPR)=309.497 E(VDW )=823.148 E(ELEC)=-21836.095 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=90.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.266 E(kin)=35.883 temperature=2.021 | | Etotal =43.580 grad(E)=0.156 E(BOND)=37.925 E(ANGL)=28.243 | | E(DIHE)=11.383 E(IMPR)=15.327 E(VDW )=20.451 E(ELEC)=35.488 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=3.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8308.580 E(kin)=5787.369 temperature=325.984 | | Etotal =-14095.950 grad(E)=27.553 E(BOND)=1999.574 E(ANGL)=1562.503 | | E(DIHE)=2871.028 E(IMPR)=317.541 E(VDW )=766.850 E(ELEC)=-21719.603 | | E(HARM)=0.000 E(CDIH)=12.677 E(NCS )=0.000 E(NOE )=93.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.051 E(kin)=40.264 temperature=2.268 | | Etotal =155.896 grad(E)=0.331 E(BOND)=39.709 E(ANGL)=46.610 | | E(DIHE)=12.300 E(IMPR)=19.690 E(VDW )=65.389 E(ELEC)=139.028 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=5.609 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00656 -0.01719 -0.00120 ang. mom. [amu A/ps] : -71708.92737 267704.32544 -59579.12903 kin. ener. [Kcal/mol] : 0.12097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8747.718 E(kin)=5382.929 temperature=303.203 | | Etotal =-14130.647 grad(E)=27.338 E(BOND)=1930.785 E(ANGL)=1549.564 | | E(DIHE)=2877.849 E(IMPR)=423.544 E(VDW )=809.456 E(ELEC)=-21825.936 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=90.653 | | 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 725406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9315.102 E(kin)=5381.026 temperature=303.096 | | Etotal =-14696.128 grad(E)=26.266 E(BOND)=1879.520 E(ANGL)=1464.494 | | E(DIHE)=2883.476 E(IMPR)=289.694 E(VDW )=850.899 E(ELEC)=-22166.900 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=89.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9068.700 E(kin)=5395.089 temperature=303.888 | | Etotal =-14463.788 grad(E)=26.931 E(BOND)=1930.881 E(ANGL)=1488.096 | | E(DIHE)=2878.611 E(IMPR)=306.198 E(VDW )=800.050 E(ELEC)=-21977.417 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=93.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.640 E(kin)=40.022 temperature=2.254 | | Etotal =159.624 grad(E)=0.357 E(BOND)=44.654 E(ANGL)=24.505 | | E(DIHE)=9.510 E(IMPR)=27.392 E(VDW )=40.161 E(ELEC)=127.465 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9492.024 E(kin)=5366.762 temperature=302.292 | | Etotal =-14858.786 grad(E)=26.263 E(BOND)=1912.393 E(ANGL)=1410.894 | | E(DIHE)=2875.152 E(IMPR)=272.516 E(VDW )=935.420 E(ELEC)=-22372.841 | | E(HARM)=0.000 E(CDIH)=14.669 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9442.194 E(kin)=5347.724 temperature=301.220 | | Etotal =-14789.918 grad(E)=26.483 E(BOND)=1894.376 E(ANGL)=1441.886 | | E(DIHE)=2884.442 E(IMPR)=287.731 E(VDW )=872.974 E(ELEC)=-22275.542 | | E(HARM)=0.000 E(CDIH)=13.276 E(NCS )=0.000 E(NOE )=90.938 | | 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)=53.840 E(kin)=34.688 temperature=1.954 | | Etotal =47.504 grad(E)=0.234 E(BOND)=37.685 E(ANGL)=24.998 | | E(DIHE)=6.118 E(IMPR)=17.865 E(VDW )=36.645 E(ELEC)=48.846 | | E(HARM)=0.000 E(CDIH)=3.296 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9255.447 E(kin)=5371.406 temperature=302.554 | | Etotal =-14626.853 grad(E)=26.707 E(BOND)=1912.628 E(ANGL)=1464.991 | | E(DIHE)=2881.527 E(IMPR)=296.965 E(VDW )=836.512 E(ELEC)=-22126.479 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=92.050 | | 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 100 steps ----------------------- | E(kin)+E(total)=226.332 E(kin)=44.310 temperature=2.496 | | Etotal =201.143 grad(E)=0.376 E(BOND)=45.169 E(ANGL)=33.861 | | E(DIHE)=8.511 E(IMPR)=24.900 E(VDW )=52.984 E(ELEC)=177.584 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9611.981 E(kin)=5280.817 temperature=297.451 | | Etotal =-14892.798 grad(E)=26.569 E(BOND)=1993.741 E(ANGL)=1431.972 | | E(DIHE)=2878.722 E(IMPR)=293.619 E(VDW )=1026.880 E(ELEC)=-22625.395 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=92.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9599.872 E(kin)=5339.661 temperature=300.766 | | Etotal =-14939.534 grad(E)=26.315 E(BOND)=1888.708 E(ANGL)=1424.083 | | E(DIHE)=2883.490 E(IMPR)=286.209 E(VDW )=953.809 E(ELEC)=-22483.071 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=93.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.232 E(kin)=40.823 temperature=2.299 | | Etotal =47.902 grad(E)=0.241 E(BOND)=42.389 E(ANGL)=24.568 | | E(DIHE)=5.286 E(IMPR)=13.221 E(VDW )=37.938 E(ELEC)=70.958 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=3.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9370.255 E(kin)=5360.825 temperature=301.958 | | Etotal =-14731.080 grad(E)=26.576 E(BOND)=1904.655 E(ANGL)=1451.355 | | E(DIHE)=2882.181 E(IMPR)=293.379 E(VDW )=875.611 E(ELEC)=-22245.343 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=92.501 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.565 E(kin)=45.699 temperature=2.574 | | Etotal =222.404 grad(E)=0.385 E(BOND)=45.675 E(ANGL)=36.571 | | E(DIHE)=7.646 E(IMPR)=22.300 E(VDW )=73.544 E(ELEC)=225.743 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9629.158 E(kin)=5326.185 temperature=300.007 | | Etotal =-14955.343 grad(E)=26.058 E(BOND)=1940.011 E(ANGL)=1418.897 | | E(DIHE)=2876.060 E(IMPR)=302.437 E(VDW )=987.746 E(ELEC)=-22586.205 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=93.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9638.826 E(kin)=5328.417 temperature=300.132 | | Etotal =-14967.243 grad(E)=26.242 E(BOND)=1888.853 E(ANGL)=1444.350 | | E(DIHE)=2870.523 E(IMPR)=296.972 E(VDW )=985.195 E(ELEC)=-22556.232 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=87.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.989 E(kin)=30.137 temperature=1.698 | | Etotal =28.761 grad(E)=0.180 E(BOND)=43.460 E(ANGL)=23.251 | | E(DIHE)=4.025 E(IMPR)=8.092 E(VDW )=27.400 E(ELEC)=41.905 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.112 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9437.398 E(kin)=5352.723 temperature=301.501 | | Etotal =-14790.121 grad(E)=26.492 E(BOND)=1900.705 E(ANGL)=1449.604 | | E(DIHE)=2879.267 E(IMPR)=294.278 E(VDW )=903.007 E(ELEC)=-22323.065 | | E(HARM)=0.000 E(CDIH)=14.865 E(NCS )=0.000 E(NOE )=91.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.980 E(kin)=44.612 temperature=2.513 | | Etotal =218.545 grad(E)=0.374 E(BOND)=45.647 E(ANGL)=33.874 | | E(DIHE)=8.566 E(IMPR)=19.793 E(VDW )=80.597 E(ELEC)=238.288 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.00495 0.04702 -0.01102 ang. mom. [amu A/ps] : -71720.61487 233937.62671 246594.84868 kin. ener. [Kcal/mol] : 0.83871 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10058.549 E(kin)=4790.267 temperature=269.820 | | Etotal =-14848.816 grad(E)=26.273 E(BOND)=1910.759 E(ANGL)=1459.711 | | E(DIHE)=2876.060 E(IMPR)=397.403 E(VDW )=987.746 E(ELEC)=-22586.205 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=93.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10463.155 E(kin)=4872.108 temperature=274.430 | | Etotal =-15335.263 grad(E)=25.677 E(BOND)=1893.567 E(ANGL)=1350.510 | | E(DIHE)=2869.621 E(IMPR)=288.543 E(VDW )=1016.710 E(ELEC)=-22845.142 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=76.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10271.514 E(kin)=4933.452 temperature=277.885 | | Etotal =-15204.967 grad(E)=25.852 E(BOND)=1814.908 E(ANGL)=1399.684 | | E(DIHE)=2867.876 E(IMPR)=295.293 E(VDW )=966.507 E(ELEC)=-22652.911 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=88.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.638 E(kin)=40.776 temperature=2.297 | | Etotal =134.895 grad(E)=0.229 E(BOND)=43.576 E(ANGL)=24.847 | | E(DIHE)=10.007 E(IMPR)=20.371 E(VDW )=44.063 E(ELEC)=84.769 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10624.773 E(kin)=4885.340 temperature=275.175 | | Etotal =-15510.113 grad(E)=25.231 E(BOND)=1812.763 E(ANGL)=1336.581 | | E(DIHE)=2868.791 E(IMPR)=269.221 E(VDW )=1006.897 E(ELEC)=-22904.838 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=86.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10563.180 E(kin)=4901.653 temperature=276.094 | | Etotal =-15464.833 grad(E)=25.482 E(BOND)=1775.046 E(ANGL)=1340.795 | | E(DIHE)=2871.450 E(IMPR)=281.745 E(VDW )=979.616 E(ELEC)=-22821.137 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=94.489 | | 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)=61.025 E(kin)=31.205 temperature=1.758 | | Etotal =59.585 grad(E)=0.162 E(BOND)=44.034 E(ANGL)=26.888 | | E(DIHE)=7.041 E(IMPR)=9.976 E(VDW )=19.660 E(ELEC)=57.511 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=9.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10417.347 E(kin)=4917.552 temperature=276.990 | | Etotal =-15334.900 grad(E)=25.667 E(BOND)=1794.977 E(ANGL)=1370.240 | | E(DIHE)=2869.663 E(IMPR)=288.519 E(VDW )=973.062 E(ELEC)=-22737.024 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=91.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.325 E(kin)=39.636 temperature=2.233 | | Etotal =166.601 grad(E)=0.271 E(BOND)=48.127 E(ANGL)=39.207 | | E(DIHE)=8.835 E(IMPR)=17.410 E(VDW )=34.742 E(ELEC)=111.003 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=8.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10693.102 E(kin)=4950.876 temperature=278.867 | | Etotal =-15643.978 grad(E)=24.988 E(BOND)=1769.380 E(ANGL)=1297.549 | | E(DIHE)=2859.440 E(IMPR)=274.209 E(VDW )=1004.509 E(ELEC)=-22953.304 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=92.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10658.516 E(kin)=4892.029 temperature=275.552 | | Etotal =-15550.545 grad(E)=25.379 E(BOND)=1775.436 E(ANGL)=1335.814 | | E(DIHE)=2865.615 E(IMPR)=275.949 E(VDW )=978.313 E(ELEC)=-22882.727 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=90.255 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.881 E(kin)=30.949 temperature=1.743 | | Etotal =39.819 grad(E)=0.243 E(BOND)=42.827 E(ANGL)=28.310 | | E(DIHE)=6.651 E(IMPR)=7.906 E(VDW )=18.639 E(ELEC)=44.739 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=7.882 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10497.737 E(kin)=4909.045 temperature=276.510 | | Etotal =-15406.782 grad(E)=25.571 E(BOND)=1788.464 E(ANGL)=1358.764 | | E(DIHE)=2868.314 E(IMPR)=284.329 E(VDW )=974.812 E(ELEC)=-22785.591 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=90.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.263 E(kin)=38.877 temperature=2.190 | | Etotal =171.367 grad(E)=0.295 E(BOND)=47.332 E(ANGL)=39.437 | | E(DIHE)=8.392 E(IMPR)=16.063 E(VDW )=30.440 E(ELEC)=116.616 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=8.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10750.840 E(kin)=4954.095 temperature=279.048 | | Etotal =-15704.934 grad(E)=24.976 E(BOND)=1794.702 E(ANGL)=1292.573 | | E(DIHE)=2851.088 E(IMPR)=279.456 E(VDW )=1048.951 E(ELEC)=-23067.867 | | E(HARM)=0.000 E(CDIH)=11.305 E(NCS )=0.000 E(NOE )=84.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10709.163 E(kin)=4889.557 temperature=275.413 | | Etotal =-15598.720 grad(E)=25.368 E(BOND)=1774.701 E(ANGL)=1342.953 | | E(DIHE)=2854.155 E(IMPR)=273.130 E(VDW )=987.479 E(ELEC)=-22937.517 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=92.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.791 E(kin)=32.504 temperature=1.831 | | Etotal =39.440 grad(E)=0.285 E(BOND)=44.399 E(ANGL)=23.513 | | E(DIHE)=4.744 E(IMPR)=12.864 E(VDW )=29.385 E(ELEC)=66.389 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=6.287 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10550.593 E(kin)=4904.173 temperature=276.236 | | Etotal =-15454.766 grad(E)=25.520 E(BOND)=1785.023 E(ANGL)=1354.812 | | E(DIHE)=2864.774 E(IMPR)=281.529 E(VDW )=977.979 E(ELEC)=-22823.573 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=91.426 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.398 E(kin)=38.326 temperature=2.159 | | Etotal =171.235 grad(E)=0.306 E(BOND)=46.996 E(ANGL)=36.763 | | E(DIHE)=9.800 E(IMPR)=16.075 E(VDW )=30.674 E(ELEC)=125.016 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00015 0.00191 0.03526 ang. mom. [amu A/ps] : 88509.46908 17062.50113 3320.73714 kin. ener. [Kcal/mol] : 0.44370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11112.620 E(kin)=4490.165 temperature=252.916 | | Etotal =-15602.784 grad(E)=25.335 E(BOND)=1768.092 E(ANGL)=1332.166 | | E(DIHE)=2851.088 E(IMPR)=368.624 E(VDW )=1048.951 E(ELEC)=-23067.867 | | E(HARM)=0.000 E(CDIH)=11.305 E(NCS )=0.000 E(NOE )=84.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11561.929 E(kin)=4454.430 temperature=250.903 | | Etotal =-16016.359 grad(E)=24.744 E(BOND)=1772.286 E(ANGL)=1235.584 | | E(DIHE)=2868.799 E(IMPR)=260.772 E(VDW )=983.964 E(ELEC)=-23231.669 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=80.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11400.658 E(kin)=4493.266 temperature=253.091 | | Etotal =-15893.924 grad(E)=24.822 E(BOND)=1729.166 E(ANGL)=1261.173 | | E(DIHE)=2868.224 E(IMPR)=274.019 E(VDW )=975.558 E(ELEC)=-23100.678 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=86.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.587 E(kin)=40.304 temperature=2.270 | | Etotal =102.537 grad(E)=0.211 E(BOND)=27.910 E(ANGL)=26.267 | | E(DIHE)=5.611 E(IMPR)=25.811 E(VDW )=27.464 E(ELEC)=56.431 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=4.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11766.046 E(kin)=4465.000 temperature=251.499 | | Etotal =-16231.046 grad(E)=24.241 E(BOND)=1696.041 E(ANGL)=1224.193 | | E(DIHE)=2870.788 E(IMPR)=263.662 E(VDW )=1111.244 E(ELEC)=-23506.010 | | E(HARM)=0.000 E(CDIH)=15.945 E(NCS )=0.000 E(NOE )=93.091 | | 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)=-11661.061 E(kin)=4463.605 temperature=251.420 | | Etotal =-16124.666 grad(E)=24.458 E(BOND)=1706.350 E(ANGL)=1229.474 | | E(DIHE)=2871.242 E(IMPR)=261.302 E(VDW )=1054.685 E(ELEC)=-23348.587 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=88.184 | | 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)=59.559 E(kin)=24.844 temperature=1.399 | | Etotal =66.988 grad(E)=0.228 E(BOND)=30.947 E(ANGL)=23.968 | | E(DIHE)=3.438 E(IMPR)=10.168 E(VDW )=50.817 E(ELEC)=92.638 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=3.330 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11530.860 E(kin)=4478.435 temperature=252.256 | | Etotal =-16009.295 grad(E)=24.640 E(BOND)=1717.758 E(ANGL)=1245.324 | | E(DIHE)=2869.733 E(IMPR)=267.660 E(VDW )=1015.122 E(ELEC)=-23224.632 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=87.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.906 E(kin)=36.616 temperature=2.062 | | Etotal =144.261 grad(E)=0.285 E(BOND)=31.599 E(ANGL)=29.722 | | E(DIHE)=4.892 E(IMPR)=20.621 E(VDW )=56.865 E(ELEC)=145.766 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11885.973 E(kin)=4457.482 temperature=251.075 | | Etotal =-16343.455 grad(E)=23.830 E(BOND)=1671.555 E(ANGL)=1221.372 | | E(DIHE)=2867.984 E(IMPR)=248.356 E(VDW )=1055.601 E(ELEC)=-23503.962 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=87.992 | | 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)=-11822.243 E(kin)=4452.311 temperature=250.784 | | Etotal =-16274.554 grad(E)=24.224 E(BOND)=1683.725 E(ANGL)=1209.411 | | E(DIHE)=2874.773 E(IMPR)=255.982 E(VDW )=1070.272 E(ELEC)=-23471.853 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=90.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.116 E(kin)=22.620 temperature=1.274 | | Etotal =43.706 grad(E)=0.237 E(BOND)=30.440 E(ANGL)=16.525 | | E(DIHE)=7.229 E(IMPR)=8.369 E(VDW )=49.880 E(ELEC)=36.725 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.739 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11627.987 E(kin)=4469.727 temperature=251.765 | | Etotal =-16097.715 grad(E)=24.502 E(BOND)=1706.414 E(ANGL)=1233.353 | | E(DIHE)=2871.413 E(IMPR)=263.767 E(VDW )=1033.505 E(ELEC)=-23307.039 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=88.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.844 E(kin)=34.872 temperature=1.964 | | Etotal =173.629 grad(E)=0.334 E(BOND)=35.099 E(ANGL)=31.090 | | E(DIHE)=6.247 E(IMPR)=18.361 E(VDW )=60.506 E(ELEC)=167.918 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11888.697 E(kin)=4464.490 temperature=251.470 | | Etotal =-16353.187 grad(E)=24.017 E(BOND)=1702.938 E(ANGL)=1205.919 | | E(DIHE)=2875.763 E(IMPR)=255.719 E(VDW )=1087.355 E(ELEC)=-23590.470 | | E(HARM)=0.000 E(CDIH)=16.276 E(NCS )=0.000 E(NOE )=93.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11868.446 E(kin)=4438.767 temperature=250.021 | | Etotal =-16307.213 grad(E)=24.207 E(BOND)=1686.813 E(ANGL)=1219.402 | | E(DIHE)=2867.285 E(IMPR)=256.797 E(VDW )=1056.551 E(ELEC)=-23499.751 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=91.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.863 E(kin)=30.135 temperature=1.697 | | Etotal =36.544 grad(E)=0.240 E(BOND)=33.110 E(ANGL)=17.784 | | E(DIHE)=6.580 E(IMPR)=9.644 E(VDW )=15.128 E(ELEC)=33.940 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11688.102 E(kin)=4461.987 temperature=251.329 | | Etotal =-16150.089 grad(E)=24.428 E(BOND)=1701.514 E(ANGL)=1229.865 | | E(DIHE)=2870.381 E(IMPR)=262.025 E(VDW )=1039.267 E(ELEC)=-23355.217 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=89.045 | | 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)=197.110 E(kin)=36.315 temperature=2.046 | | Etotal =176.560 grad(E)=0.338 E(BOND)=35.637 E(ANGL)=28.991 | | E(DIHE)=6.579 E(IMPR)=16.888 E(VDW )=53.875 E(ELEC)=168.519 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00407 0.00998 -0.01840 ang. mom. [amu A/ps] : 59732.46247 172548.55150-191742.51298 kin. ener. [Kcal/mol] : 0.16180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12250.633 E(kin)=4005.985 temperature=225.644 | | Etotal =-16256.619 grad(E)=24.611 E(BOND)=1678.512 E(ANGL)=1243.057 | | E(DIHE)=2875.763 E(IMPR)=339.576 E(VDW )=1087.355 E(ELEC)=-23590.470 | | E(HARM)=0.000 E(CDIH)=16.276 E(NCS )=0.000 E(NOE )=93.313 | | 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 747816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12734.583 E(kin)=4017.407 temperature=226.287 | | Etotal =-16751.990 grad(E)=23.477 E(BOND)=1614.034 E(ANGL)=1132.597 | | E(DIHE)=2880.168 E(IMPR)=247.690 E(VDW )=1012.964 E(ELEC)=-23733.746 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=85.494 | | 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)=-12522.829 E(kin)=4052.916 temperature=228.287 | | Etotal =-16575.745 grad(E)=24.004 E(BOND)=1624.018 E(ANGL)=1161.672 | | E(DIHE)=2876.246 E(IMPR)=266.467 E(VDW )=1047.687 E(ELEC)=-23657.124 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=91.603 | | 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)=152.098 E(kin)=31.901 temperature=1.797 | | Etotal =139.709 grad(E)=0.323 E(BOND)=33.527 E(ANGL)=27.211 | | E(DIHE)=7.119 E(IMPR)=15.491 E(VDW )=40.365 E(ELEC)=61.056 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=3.931 | | 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 748657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12887.355 E(kin)=3977.525 temperature=224.041 | | Etotal =-16864.879 grad(E)=23.502 E(BOND)=1590.990 E(ANGL)=1085.122 | | E(DIHE)=2876.516 E(IMPR)=257.837 E(VDW )=1233.759 E(ELEC)=-24009.928 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=89.117 | | 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)=-12807.029 E(kin)=4013.078 temperature=226.044 | | Etotal =-16820.108 grad(E)=23.603 E(BOND)=1591.162 E(ANGL)=1121.260 | | E(DIHE)=2875.837 E(IMPR)=256.007 E(VDW )=1102.917 E(ELEC)=-23869.160 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=89.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.367 E(kin)=37.376 temperature=2.105 | | Etotal =65.829 grad(E)=0.330 E(BOND)=34.402 E(ANGL)=18.439 | | E(DIHE)=4.404 E(IMPR)=11.706 E(VDW )=57.942 E(ELEC)=105.160 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.444 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12664.929 E(kin)=4032.997 temperature=227.165 | | Etotal =-16697.927 grad(E)=23.803 E(BOND)=1607.590 E(ANGL)=1141.466 | | E(DIHE)=2876.041 E(IMPR)=261.237 E(VDW )=1075.302 E(ELEC)=-23763.142 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=90.499 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.614 E(kin)=40.051 temperature=2.256 | | Etotal =163.873 grad(E)=0.383 E(BOND)=37.731 E(ANGL)=30.797 | | E(DIHE)=5.923 E(IMPR)=14.692 E(VDW )=57.061 E(ELEC)=136.503 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.338 | | 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 750864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12942.108 E(kin)=4025.811 temperature=226.761 | | Etotal =-16967.919 grad(E)=23.510 E(BOND)=1597.998 E(ANGL)=1078.779 | | E(DIHE)=2854.263 E(IMPR)=252.332 E(VDW )=1204.376 E(ELEC)=-24058.484 | | E(HARM)=0.000 E(CDIH)=15.240 E(NCS )=0.000 E(NOE )=87.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12900.516 E(kin)=4002.982 temperature=225.475 | | Etotal =-16903.498 grad(E)=23.490 E(BOND)=1601.860 E(ANGL)=1108.862 | | E(DIHE)=2864.122 E(IMPR)=249.194 E(VDW )=1240.030 E(ELEC)=-24068.139 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=90.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.903 E(kin)=18.196 temperature=1.025 | | Etotal =35.351 grad(E)=0.151 E(BOND)=23.664 E(ANGL)=22.608 | | E(DIHE)=7.578 E(IMPR)=9.241 E(VDW )=24.980 E(ELEC)=43.166 | | E(HARM)=0.000 E(CDIH)=2.146 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12743.458 E(kin)=4022.992 temperature=226.602 | | Etotal =-16766.450 grad(E)=23.699 E(BOND)=1605.680 E(ANGL)=1130.598 | | E(DIHE)=2872.068 E(IMPR)=257.223 E(VDW )=1130.211 E(ELEC)=-23864.808 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=90.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.566 E(kin)=37.148 temperature=2.092 | | Etotal =166.465 grad(E)=0.357 E(BOND)=33.809 E(ANGL)=32.232 | | E(DIHE)=8.608 E(IMPR)=14.304 E(VDW )=91.699 E(ELEC)=183.616 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=4.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12933.148 E(kin)=4019.574 temperature=226.409 | | Etotal =-16952.722 grad(E)=23.434 E(BOND)=1581.396 E(ANGL)=1110.186 | | E(DIHE)=2865.795 E(IMPR)=245.248 E(VDW )=1226.947 E(ELEC)=-24081.070 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=92.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12942.033 E(kin)=3993.126 temperature=224.920 | | Etotal =-16935.160 grad(E)=23.473 E(BOND)=1600.432 E(ANGL)=1104.498 | | E(DIHE)=2867.830 E(IMPR)=247.793 E(VDW )=1276.028 E(ELEC)=-24134.774 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=90.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.355 E(kin)=21.028 temperature=1.184 | | Etotal =27.446 grad(E)=0.122 E(BOND)=29.209 E(ANGL)=17.291 | | E(DIHE)=7.696 E(IMPR)=8.110 E(VDW )=45.598 E(ELEC)=44.388 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=4.718 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12793.102 E(kin)=4015.526 temperature=226.181 | | Etotal =-16808.628 grad(E)=23.642 E(BOND)=1604.368 E(ANGL)=1124.073 | | E(DIHE)=2871.009 E(IMPR)=254.865 E(VDW )=1166.665 E(ELEC)=-23932.299 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=90.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.309 E(kin)=36.232 temperature=2.041 | | Etotal =162.197 grad(E)=0.330 E(BOND)=32.799 E(ANGL)=31.331 | | E(DIHE)=8.588 E(IMPR)=13.659 E(VDW )=103.986 E(ELEC)=198.605 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=4.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.00697 0.00078 -0.02464 ang. mom. [amu A/ps] : 137759.80013 97518.56034 198053.55323 kin. ener. [Kcal/mol] : 0.23355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13376.433 E(kin)=3546.033 temperature=199.736 | | Etotal =-16922.465 grad(E)=23.562 E(BOND)=1556.915 E(ANGL)=1146.336 | | E(DIHE)=2865.795 E(IMPR)=263.836 E(VDW )=1226.947 E(ELEC)=-24081.070 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=92.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13802.013 E(kin)=3562.760 temperature=200.679 | | Etotal =-17364.773 grad(E)=22.755 E(BOND)=1507.839 E(ANGL)=1037.177 | | E(DIHE)=2844.084 E(IMPR)=237.585 E(VDW )=1257.872 E(ELEC)=-24344.298 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=86.054 | | 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)=-13626.149 E(kin)=3602.999 temperature=202.945 | | Etotal =-17229.148 grad(E)=22.939 E(BOND)=1536.458 E(ANGL)=1068.995 | | E(DIHE)=2855.398 E(IMPR)=230.125 E(VDW )=1223.806 E(ELEC)=-24244.018 | | E(HARM)=0.000 E(CDIH)=11.231 E(NCS )=0.000 E(NOE )=88.858 | | 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)=140.658 E(kin)=28.608 temperature=1.611 | | Etotal =126.440 grad(E)=0.269 E(BOND)=20.353 E(ANGL)=28.962 | | E(DIHE)=8.131 E(IMPR)=11.580 E(VDW )=22.261 E(ELEC)=84.542 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=5.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13963.215 E(kin)=3562.893 temperature=200.686 | | Etotal =-17526.108 grad(E)=22.366 E(BOND)=1461.352 E(ANGL)=1027.836 | | E(DIHE)=2863.925 E(IMPR)=223.748 E(VDW )=1295.432 E(ELEC)=-24500.483 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=86.697 | | 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)=-13878.517 E(kin)=3570.647 temperature=201.123 | | Etotal =-17449.164 grad(E)=22.493 E(BOND)=1510.305 E(ANGL)=1034.553 | | E(DIHE)=2858.991 E(IMPR)=222.943 E(VDW )=1249.550 E(ELEC)=-24422.247 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=86.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.345 E(kin)=20.823 temperature=1.173 | | Etotal =58.487 grad(E)=0.165 E(BOND)=20.323 E(ANGL)=15.035 | | E(DIHE)=6.608 E(IMPR)=9.861 E(VDW )=16.652 E(ELEC)=55.285 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13752.333 E(kin)=3586.823 temperature=202.034 | | Etotal =-17339.156 grad(E)=22.716 E(BOND)=1523.381 E(ANGL)=1051.774 | | E(DIHE)=2857.194 E(IMPR)=226.534 E(VDW )=1236.678 E(ELEC)=-24333.132 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=87.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.038 E(kin)=29.794 temperature=1.678 | | Etotal =147.667 grad(E)=0.315 E(BOND)=24.179 E(ANGL)=28.792 | | E(DIHE)=7.624 E(IMPR)=11.339 E(VDW )=23.497 E(ELEC)=114.207 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13963.080 E(kin)=3589.425 temperature=202.181 | | Etotal =-17552.505 grad(E)=22.310 E(BOND)=1524.303 E(ANGL)=1008.444 | | E(DIHE)=2865.788 E(IMPR)=207.546 E(VDW )=1308.360 E(ELEC)=-24575.899 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=96.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13966.663 E(kin)=3550.820 temperature=200.006 | | Etotal =-17517.484 grad(E)=22.397 E(BOND)=1497.958 E(ANGL)=1016.566 | | E(DIHE)=2865.909 E(IMPR)=223.265 E(VDW )=1293.748 E(ELEC)=-24518.208 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=89.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.907 E(kin)=21.787 temperature=1.227 | | Etotal =23.863 grad(E)=0.155 E(BOND)=18.581 E(ANGL)=22.601 | | E(DIHE)=4.894 E(IMPR)=6.685 E(VDW )=10.667 E(ELEC)=28.878 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13823.776 E(kin)=3574.822 temperature=201.358 | | Etotal =-17398.598 grad(E)=22.610 E(BOND)=1514.907 E(ANGL)=1040.038 | | E(DIHE)=2860.099 E(IMPR)=225.444 E(VDW )=1255.701 E(ELEC)=-24394.824 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=88.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.589 E(kin)=32.219 temperature=1.815 | | Etotal =147.627 grad(E)=0.311 E(BOND)=25.465 E(ANGL)=31.597 | | E(DIHE)=7.975 E(IMPR)=10.148 E(VDW )=33.612 E(ELEC)=128.784 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14015.406 E(kin)=3559.338 temperature=200.486 | | Etotal =-17574.744 grad(E)=22.090 E(BOND)=1520.823 E(ANGL)=1019.455 | | E(DIHE)=2860.819 E(IMPR)=229.660 E(VDW )=1350.409 E(ELEC)=-24662.498 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=94.817 | | 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)=-14021.185 E(kin)=3556.146 temperature=200.306 | | Etotal =-17577.331 grad(E)=22.320 E(BOND)=1508.647 E(ANGL)=1014.390 | | E(DIHE)=2863.848 E(IMPR)=225.181 E(VDW )=1356.262 E(ELEC)=-24649.666 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=90.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.670 E(kin)=21.697 temperature=1.222 | | Etotal =23.775 grad(E)=0.146 E(BOND)=22.947 E(ANGL)=21.071 | | E(DIHE)=4.815 E(IMPR)=9.967 E(VDW )=17.651 E(ELEC)=32.258 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13873.129 E(kin)=3570.153 temperature=201.095 | | Etotal =-17443.281 grad(E)=22.537 E(BOND)=1513.342 E(ANGL)=1033.626 | | E(DIHE)=2861.036 E(IMPR)=225.379 E(VDW )=1280.841 E(ELEC)=-24458.535 | | E(HARM)=0.000 E(CDIH)=12.103 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 200 steps ----------------------- | E(kin)+E(total)=169.564 E(kin)=31.010 temperature=1.747 | | Etotal =149.921 grad(E)=0.306 E(BOND)=25.007 E(ANGL)=31.355 | | E(DIHE)=7.492 E(IMPR)=10.104 E(VDW )=53.116 E(ELEC)=157.722 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=5.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00352 -0.00829 0.00532 ang. mom. [amu A/ps] :-100259.80231 250970.27456 115298.80638 kin. ener. [Kcal/mol] : 0.03894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14478.888 E(kin)=3073.282 temperature=173.108 | | Etotal =-17552.170 grad(E)=22.158 E(BOND)=1499.939 E(ANGL)=1054.222 | | E(DIHE)=2860.819 E(IMPR)=238.352 E(VDW )=1350.409 E(ELEC)=-24662.498 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=94.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14858.442 E(kin)=3154.485 temperature=177.682 | | Etotal =-18012.927 grad(E)=21.051 E(BOND)=1433.488 E(ANGL)=920.132 | | E(DIHE)=2857.496 E(IMPR)=210.834 E(VDW )=1374.030 E(ELEC)=-24907.841 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=90.558 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14713.748 E(kin)=3154.739 temperature=177.696 | | Etotal =-17868.487 grad(E)=21.311 E(BOND)=1444.692 E(ANGL)=947.804 | | E(DIHE)=2859.434 E(IMPR)=210.747 E(VDW )=1341.893 E(ELEC)=-24773.850 | | E(HARM)=0.000 E(CDIH)=12.601 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 50 steps ----------------------- | E(kin)+E(total)=122.860 E(kin)=32.208 temperature=1.814 | | Etotal =106.984 grad(E)=0.258 E(BOND)=28.844 E(ANGL)=22.890 | | E(DIHE)=5.464 E(IMPR)=7.908 E(VDW )=26.092 E(ELEC)=83.415 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=5.424 | | 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 759501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14983.883 E(kin)=3086.724 temperature=173.865 | | Etotal =-18070.607 grad(E)=21.073 E(BOND)=1440.264 E(ANGL)=903.322 | | E(DIHE)=2845.578 E(IMPR)=199.863 E(VDW )=1422.913 E(ELEC)=-24982.992 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=90.059 | | 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)=-14936.377 E(kin)=3120.863 temperature=175.788 | | Etotal =-18057.240 grad(E)=20.930 E(BOND)=1417.629 E(ANGL)=917.923 | | E(DIHE)=2851.200 E(IMPR)=197.884 E(VDW )=1385.240 E(ELEC)=-24924.926 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=88.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.202 E(kin)=26.601 temperature=1.498 | | Etotal =36.091 grad(E)=0.178 E(BOND)=24.323 E(ANGL)=17.901 | | E(DIHE)=5.970 E(IMPR)=5.368 E(VDW )=15.764 E(ELEC)=29.288 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14825.063 E(kin)=3137.801 temperature=176.742 | | Etotal =-17962.864 grad(E)=21.120 E(BOND)=1431.160 E(ANGL)=932.863 | | E(DIHE)=2855.317 E(IMPR)=204.316 E(VDW )=1363.567 E(ELEC)=-24849.388 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=88.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.027 E(kin)=34.050 temperature=1.918 | | Etotal =123.616 grad(E)=0.293 E(BOND)=29.915 E(ANGL)=25.405 | | E(DIHE)=7.050 E(IMPR)=9.329 E(VDW )=30.568 E(ELEC)=98.051 | | E(HARM)=0.000 E(CDIH)=3.008 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 760842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15092.812 E(kin)=3155.453 temperature=177.736 | | Etotal =-18248.266 grad(E)=20.403 E(BOND)=1415.058 E(ANGL)=870.995 | | E(DIHE)=2840.270 E(IMPR)=201.851 E(VDW )=1432.632 E(ELEC)=-25106.890 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=86.445 | | 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)=-15031.828 E(kin)=3121.327 temperature=175.814 | | Etotal =-18153.155 grad(E)=20.753 E(BOND)=1413.508 E(ANGL)=912.872 | | E(DIHE)=2839.884 E(IMPR)=192.885 E(VDW )=1437.704 E(ELEC)=-25048.275 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=88.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.287 E(kin)=25.114 temperature=1.415 | | Etotal =45.746 grad(E)=0.182 E(BOND)=22.212 E(ANGL)=17.323 | | E(DIHE)=4.045 E(IMPR)=6.881 E(VDW )=10.033 E(ELEC)=41.944 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14893.985 E(kin)=3132.309 temperature=176.433 | | Etotal =-18026.294 grad(E)=20.998 E(BOND)=1425.276 E(ANGL)=926.200 | | E(DIHE)=2850.173 E(IMPR)=200.505 E(VDW )=1388.279 E(ELEC)=-24915.684 | | E(HARM)=0.000 E(CDIH)=10.407 E(NCS )=0.000 E(NOE )=88.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.548 E(kin)=32.303 temperature=1.820 | | Etotal =137.593 grad(E)=0.313 E(BOND)=28.815 E(ANGL)=24.882 | | E(DIHE)=9.566 E(IMPR)=10.141 E(VDW )=43.335 E(ELEC)=125.642 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=4.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15120.498 E(kin)=3101.558 temperature=174.701 | | Etotal =-18222.057 grad(E)=20.551 E(BOND)=1401.944 E(ANGL)=894.903 | | E(DIHE)=2841.562 E(IMPR)=201.652 E(VDW )=1546.135 E(ELEC)=-25203.502 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=87.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15100.835 E(kin)=3108.925 temperature=175.116 | | Etotal =-18209.760 grad(E)=20.627 E(BOND)=1402.522 E(ANGL)=910.201 | | E(DIHE)=2846.552 E(IMPR)=195.875 E(VDW )=1488.377 E(ELEC)=-25151.467 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=88.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.011 E(kin)=24.490 temperature=1.379 | | Etotal =25.646 grad(E)=0.126 E(BOND)=24.280 E(ANGL)=14.010 | | E(DIHE)=4.377 E(IMPR)=7.941 E(VDW )=38.270 E(ELEC)=48.734 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14945.697 E(kin)=3126.463 temperature=176.103 | | Etotal =-18072.161 grad(E)=20.905 E(BOND)=1419.588 E(ANGL)=922.200 | | E(DIHE)=2849.267 E(IMPR)=199.348 E(VDW )=1413.304 E(ELEC)=-24974.629 | | E(HARM)=0.000 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=88.625 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.442 E(kin)=32.173 temperature=1.812 | | Etotal =143.786 grad(E)=0.322 E(BOND)=29.448 E(ANGL)=23.694 | | E(DIHE)=8.711 E(IMPR)=9.845 E(VDW )=60.442 E(ELEC)=151.185 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=4.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.01056 0.00239 -0.02410 ang. mom. [amu A/ps] : 47898.34610 201430.80219 -50917.14165 kin. ener. [Kcal/mol] : 0.24841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15489.447 E(kin)=2702.387 temperature=152.217 | | Etotal =-18191.835 grad(E)=20.702 E(BOND)=1391.785 E(ANGL)=925.213 | | E(DIHE)=2841.562 E(IMPR)=211.723 E(VDW )=1546.135 E(ELEC)=-25203.502 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=87.879 | | 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 765509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15967.794 E(kin)=2668.801 temperature=150.325 | | Etotal =-18636.595 grad(E)=19.613 E(BOND)=1342.909 E(ANGL)=812.612 | | E(DIHE)=2847.733 E(IMPR)=185.874 E(VDW )=1510.295 E(ELEC)=-25431.532 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=85.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15782.617 E(kin)=2720.672 temperature=153.247 | | Etotal =-18503.289 grad(E)=19.863 E(BOND)=1350.535 E(ANGL)=841.956 | | E(DIHE)=2846.623 E(IMPR)=184.236 E(VDW )=1484.752 E(ELEC)=-25308.546 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=88.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.994 E(kin)=35.830 temperature=2.018 | | Etotal =124.398 grad(E)=0.351 E(BOND)=28.966 E(ANGL)=27.822 | | E(DIHE)=4.097 E(IMPR)=8.622 E(VDW )=27.192 E(ELEC)=66.239 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16044.660 E(kin)=2655.213 temperature=149.559 | | Etotal =-18699.873 grad(E)=19.452 E(BOND)=1350.155 E(ANGL)=805.593 | | E(DIHE)=2841.643 E(IMPR)=179.394 E(VDW )=1570.667 E(ELEC)=-25552.816 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=93.376 | | 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)=-16027.271 E(kin)=2672.189 temperature=150.516 | | Etotal =-18699.460 grad(E)=19.415 E(BOND)=1331.262 E(ANGL)=806.793 | | E(DIHE)=2846.366 E(IMPR)=181.298 E(VDW )=1547.195 E(ELEC)=-25506.830 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=85.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.555 E(kin)=18.921 temperature=1.066 | | Etotal =22.535 grad(E)=0.147 E(BOND)=15.554 E(ANGL)=13.791 | | E(DIHE)=3.492 E(IMPR)=5.729 E(VDW )=25.442 E(ELEC)=39.157 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=3.672 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15904.944 E(kin)=2696.430 temperature=151.881 | | Etotal =-18601.375 grad(E)=19.639 E(BOND)=1340.898 E(ANGL)=824.375 | | E(DIHE)=2846.495 E(IMPR)=182.767 E(VDW )=1515.974 E(ELEC)=-25407.688 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=86.928 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.552 E(kin)=37.531 temperature=2.114 | | Etotal =132.711 grad(E)=0.350 E(BOND)=25.166 E(ANGL)=28.129 | | E(DIHE)=3.808 E(IMPR)=7.466 E(VDW )=40.843 E(ELEC)=113.091 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16061.831 E(kin)=2669.681 temperature=150.374 | | Etotal =-18731.511 grad(E)=19.196 E(BOND)=1327.078 E(ANGL)=791.297 | | E(DIHE)=2847.591 E(IMPR)=181.446 E(VDW )=1505.532 E(ELEC)=-25481.281 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=89.778 | | 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)=-16062.513 E(kin)=2665.273 temperature=150.126 | | Etotal =-18727.786 grad(E)=19.344 E(BOND)=1326.341 E(ANGL)=805.476 | | E(DIHE)=2842.065 E(IMPR)=179.792 E(VDW )=1562.331 E(ELEC)=-25538.461 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=86.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.291 E(kin)=11.458 temperature=0.645 | | Etotal =14.297 grad(E)=0.125 E(BOND)=15.262 E(ANGL)=12.652 | | E(DIHE)=4.574 E(IMPR)=7.997 E(VDW )=29.025 E(ELEC)=34.353 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15957.467 E(kin)=2686.045 temperature=151.296 | | Etotal =-18643.512 grad(E)=19.541 E(BOND)=1336.046 E(ANGL)=818.075 | | E(DIHE)=2845.018 E(IMPR)=181.775 E(VDW )=1531.426 E(ELEC)=-25451.279 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=86.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.813 E(kin)=34.620 temperature=1.950 | | Etotal =123.938 grad(E)=0.326 E(BOND)=23.387 E(ANGL)=25.695 | | E(DIHE)=4.583 E(IMPR)=7.774 E(VDW )=43.249 E(ELEC)=112.783 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16143.693 E(kin)=2694.278 temperature=151.760 | | Etotal =-18837.970 grad(E)=19.075 E(BOND)=1295.610 E(ANGL)=802.698 | | E(DIHE)=2830.634 E(IMPR)=185.448 E(VDW )=1543.388 E(ELEC)=-25598.145 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=92.979 | | 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)=-16100.796 E(kin)=2673.638 temperature=150.597 | | Etotal =-18774.434 grad(E)=19.285 E(BOND)=1317.635 E(ANGL)=798.484 | | E(DIHE)=2841.398 E(IMPR)=179.700 E(VDW )=1506.211 E(ELEC)=-25513.328 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=85.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.070 E(kin)=17.110 temperature=0.964 | | Etotal =40.804 grad(E)=0.125 E(BOND)=16.208 E(ANGL)=13.829 | | E(DIHE)=4.678 E(IMPR)=7.838 E(VDW )=22.655 E(ELEC)=41.574 | | E(HARM)=0.000 E(CDIH)=1.789 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 200 steps ----------------------------- | E(kin)+E(total)=-15993.299 E(kin)=2682.943 temperature=151.121 | | Etotal =-18676.242 grad(E)=19.477 E(BOND)=1331.443 E(ANGL)=813.177 | | E(DIHE)=2844.113 E(IMPR)=181.256 E(VDW )=1525.122 E(ELEC)=-25466.791 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=86.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.787 E(kin)=31.638 temperature=1.782 | | Etotal =123.088 grad(E)=0.310 E(BOND)=23.226 E(ANGL)=24.798 | | E(DIHE)=4.867 E(IMPR)=7.842 E(VDW )=40.625 E(ELEC)=103.412 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00765 -0.00813 -0.01277 ang. mom. [amu A/ps] : 60992.89893-123912.20179 -7427.22888 kin. ener. [Kcal/mol] : 0.10233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16602.887 E(kin)=2200.197 temperature=123.930 | | Etotal =-18803.084 grad(E)=19.266 E(BOND)=1295.610 E(ANGL)=831.106 | | E(DIHE)=2830.634 E(IMPR)=191.928 E(VDW )=1543.388 E(ELEC)=-25598.145 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=92.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16982.250 E(kin)=2248.265 temperature=126.637 | | Etotal =-19230.515 grad(E)=17.892 E(BOND)=1227.896 E(ANGL)=707.609 | | E(DIHE)=2842.868 E(IMPR)=170.111 E(VDW )=1623.718 E(ELEC)=-25895.734 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=83.322 | | 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)=-16832.050 E(kin)=2265.902 temperature=127.631 | | Etotal =-19097.952 grad(E)=18.240 E(BOND)=1239.394 E(ANGL)=736.946 | | E(DIHE)=2839.916 E(IMPR)=163.595 E(VDW )=1520.403 E(ELEC)=-25691.165 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=84.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.182 E(kin)=25.881 temperature=1.458 | | Etotal =106.091 grad(E)=0.285 E(BOND)=18.232 E(ANGL)=23.881 | | E(DIHE)=3.627 E(IMPR)=8.448 E(VDW )=47.562 E(ELEC)=105.386 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17071.226 E(kin)=2227.092 temperature=125.445 | | Etotal =-19298.319 grad(E)=17.887 E(BOND)=1229.086 E(ANGL)=703.132 | | E(DIHE)=2831.653 E(IMPR)=163.310 E(VDW )=1691.884 E(ELEC)=-26013.392 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=85.763 | | 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)=-17041.125 E(kin)=2229.858 temperature=125.601 | | Etotal =-19270.983 grad(E)=17.853 E(BOND)=1228.406 E(ANGL)=704.498 | | E(DIHE)=2835.056 E(IMPR)=159.015 E(VDW )=1693.919 E(ELEC)=-25984.556 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=84.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.883 E(kin)=13.259 temperature=0.747 | | Etotal =20.894 grad(E)=0.145 E(BOND)=18.257 E(ANGL)=12.790 | | E(DIHE)=5.660 E(IMPR)=5.703 E(VDW )=25.277 E(ELEC)=44.060 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.091 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16936.588 E(kin)=2247.880 temperature=126.616 | | Etotal =-19184.468 grad(E)=18.046 E(BOND)=1233.900 E(ANGL)=720.722 | | E(DIHE)=2837.486 E(IMPR)=161.305 E(VDW )=1607.161 E(ELEC)=-25837.860 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=84.423 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.134 E(kin)=27.343 temperature=1.540 | | Etotal =115.459 grad(E)=0.298 E(BOND)=19.054 E(ANGL)=25.103 | | E(DIHE)=5.338 E(IMPR)=7.562 E(VDW )=94.750 E(ELEC)=167.461 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17106.365 E(kin)=2239.836 temperature=126.163 | | Etotal =-19346.201 grad(E)=17.730 E(BOND)=1205.133 E(ANGL)=687.445 | | E(DIHE)=2832.188 E(IMPR)=153.467 E(VDW )=1657.232 E(ELEC)=-25974.817 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=85.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17095.499 E(kin)=2223.840 temperature=125.262 | | Etotal =-19319.338 grad(E)=17.747 E(BOND)=1220.749 E(ANGL)=706.604 | | E(DIHE)=2831.174 E(IMPR)=157.632 E(VDW )=1699.580 E(ELEC)=-26028.189 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=85.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.141 E(kin)=12.102 temperature=0.682 | | Etotal =12.338 grad(E)=0.103 E(BOND)=19.045 E(ANGL)=13.864 | | E(DIHE)=3.526 E(IMPR)=4.594 E(VDW )=19.702 E(ELEC)=25.952 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16989.558 E(kin)=2239.866 temperature=126.164 | | Etotal =-19229.424 grad(E)=17.946 E(BOND)=1229.517 E(ANGL)=716.016 | | E(DIHE)=2835.382 E(IMPR)=160.081 E(VDW )=1637.967 E(ELEC)=-25901.303 | | E(HARM)=0.000 E(CDIH)=8.244 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.103 E(kin)=25.994 temperature=1.464 | | Etotal =113.931 grad(E)=0.287 E(BOND)=20.034 E(ANGL)=22.988 | | E(DIHE)=5.657 E(IMPR)=6.940 E(VDW )=89.512 E(ELEC)=164.226 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=3.801 | | 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 773300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17122.902 E(kin)=2224.062 temperature=125.274 | | Etotal =-19346.964 grad(E)=17.570 E(BOND)=1185.938 E(ANGL)=690.941 | | E(DIHE)=2838.639 E(IMPR)=156.126 E(VDW )=1659.683 E(ELEC)=-25969.978 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=83.795 | | 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)=-17118.374 E(kin)=2220.407 temperature=125.068 | | Etotal =-19338.782 grad(E)=17.691 E(BOND)=1209.363 E(ANGL)=705.866 | | E(DIHE)=2836.849 E(IMPR)=160.403 E(VDW )=1635.601 E(ELEC)=-25977.941 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=82.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.815 E(kin)=10.965 temperature=0.618 | | Etotal =11.471 grad(E)=0.091 E(BOND)=19.641 E(ANGL)=14.151 | | E(DIHE)=3.481 E(IMPR)=6.394 E(VDW )=12.939 E(ELEC)=29.130 | | E(HARM)=0.000 E(CDIH)=0.985 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 200 steps ----------------------------- | E(kin)+E(total)=-17021.762 E(kin)=2235.002 temperature=125.890 | | Etotal =-19256.764 grad(E)=17.883 E(BOND)=1224.478 E(ANGL)=713.478 | | E(DIHE)=2835.749 E(IMPR)=160.161 E(VDW )=1637.376 E(ELEC)=-25920.463 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=84.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.870 E(kin)=24.654 temperature=1.389 | | Etotal =109.592 grad(E)=0.276 E(BOND)=21.763 E(ANGL)=21.581 | | E(DIHE)=5.237 E(IMPR)=6.809 E(VDW )=77.796 E(ELEC)=146.768 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.01600 -0.00962 -0.00072 ang. mom. [amu A/ps] : -1069.24800 42127.71553-166802.40893 kin. ener. [Kcal/mol] : 0.12417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17560.575 E(kin)=1764.337 temperature=99.379 | | Etotal =-19324.912 grad(E)=17.683 E(BOND)=1185.938 E(ANGL)=712.992 | | E(DIHE)=2838.639 E(IMPR)=156.126 E(VDW )=1659.683 E(ELEC)=-25969.978 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=83.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17973.070 E(kin)=1786.862 temperature=100.648 | | Etotal =-19759.931 grad(E)=16.238 E(BOND)=1113.078 E(ANGL)=619.714 | | E(DIHE)=2834.558 E(IMPR)=141.183 E(VDW )=1668.577 E(ELEC)=-26232.737 | | E(HARM)=0.000 E(CDIH)=8.946 E(NCS )=0.000 E(NOE )=86.749 | | 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)=-17818.395 E(kin)=1825.832 temperature=102.843 | | Etotal =-19644.227 grad(E)=16.431 E(BOND)=1132.092 E(ANGL)=643.704 | | E(DIHE)=2839.081 E(IMPR)=142.968 E(VDW )=1629.434 E(ELEC)=-26124.005 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=84.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.035 E(kin)=29.658 temperature=1.671 | | Etotal =113.508 grad(E)=0.360 E(BOND)=26.240 E(ANGL)=22.346 | | E(DIHE)=4.740 E(IMPR)=7.682 E(VDW )=22.388 E(ELEC)=78.927 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=3.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18074.950 E(kin)=1789.566 temperature=100.800 | | Etotal =-19864.517 grad(E)=15.790 E(BOND)=1123.586 E(ANGL)=596.038 | | E(DIHE)=2826.344 E(IMPR)=131.798 E(VDW )=1818.446 E(ELEC)=-26450.551 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=81.530 | | 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)=-18027.067 E(kin)=1787.488 temperature=100.683 | | Etotal =-19814.555 grad(E)=15.995 E(BOND)=1119.163 E(ANGL)=615.159 | | E(DIHE)=2828.202 E(IMPR)=133.024 E(VDW )=1759.589 E(ELEC)=-26362.210 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=84.349 | | 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)=29.039 E(kin)=12.459 temperature=0.702 | | Etotal =30.655 grad(E)=0.137 E(BOND)=16.860 E(ANGL)=12.682 | | E(DIHE)=3.338 E(IMPR)=4.150 E(VDW )=47.739 E(ELEC)=67.875 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17922.731 E(kin)=1806.660 temperature=101.763 | | Etotal =-19729.391 grad(E)=16.213 E(BOND)=1125.628 E(ANGL)=629.432 | | E(DIHE)=2833.642 E(IMPR)=137.996 E(VDW )=1694.512 E(ELEC)=-26243.107 | | E(HARM)=0.000 E(CDIH)=8.028 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.975 E(kin)=29.748 temperature=1.676 | | Etotal =119.016 grad(E)=0.349 E(BOND)=22.982 E(ANGL)=23.104 | | E(DIHE)=6.812 E(IMPR)=7.927 E(VDW )=75.001 E(ELEC)=140.013 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=3.610 | | 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 775958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18110.311 E(kin)=1787.694 temperature=100.695 | | Etotal =-19898.006 grad(E)=15.844 E(BOND)=1123.834 E(ANGL)=613.203 | | E(DIHE)=2839.147 E(IMPR)=133.455 E(VDW )=1773.867 E(ELEC)=-26473.345 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=84.706 | | 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)=-18099.108 E(kin)=1779.879 temperature=100.255 | | Etotal =-19878.987 grad(E)=15.843 E(BOND)=1111.486 E(ANGL)=599.381 | | E(DIHE)=2833.892 E(IMPR)=134.111 E(VDW )=1807.120 E(ELEC)=-26458.819 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=85.938 | | 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)=10.529 E(kin)=9.873 temperature=0.556 | | Etotal =12.150 grad(E)=0.099 E(BOND)=18.986 E(ANGL)=10.243 | | E(DIHE)=4.457 E(IMPR)=4.580 E(VDW )=12.801 E(ELEC)=21.425 | | E(HARM)=0.000 E(CDIH)=0.856 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17981.523 E(kin)=1797.733 temperature=101.260 | | Etotal =-19779.256 grad(E)=16.090 E(BOND)=1120.914 E(ANGL)=619.415 | | E(DIHE)=2833.725 E(IMPR)=136.701 E(VDW )=1732.048 E(ELEC)=-26315.011 | | E(HARM)=0.000 E(CDIH)=7.986 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.786 E(kin)=27.962 temperature=1.575 | | Etotal =120.273 grad(E)=0.339 E(BOND)=22.732 E(ANGL)=24.321 | | E(DIHE)=6.129 E(IMPR)=7.228 E(VDW )=81.380 E(ELEC)=153.501 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18106.380 E(kin)=1778.588 temperature=100.182 | | Etotal =-19884.968 grad(E)=15.864 E(BOND)=1127.760 E(ANGL)=623.142 | | E(DIHE)=2831.640 E(IMPR)=136.635 E(VDW )=1732.330 E(ELEC)=-26433.502 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=88.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18123.829 E(kin)=1774.622 temperature=99.959 | | Etotal =-19898.451 grad(E)=15.789 E(BOND)=1104.708 E(ANGL)=605.189 | | E(DIHE)=2839.073 E(IMPR)=137.439 E(VDW )=1763.302 E(ELEC)=-26443.742 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=86.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.494 E(kin)=12.308 temperature=0.693 | | Etotal =17.757 grad(E)=0.095 E(BOND)=18.636 E(ANGL)=10.261 | | E(DIHE)=3.950 E(IMPR)=4.079 E(VDW )=13.995 E(ELEC)=28.999 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=2.931 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18017.100 E(kin)=1791.955 temperature=100.935 | | Etotal =-19809.055 grad(E)=16.015 E(BOND)=1116.862 E(ANGL)=615.858 | | E(DIHE)=2835.062 E(IMPR)=136.885 E(VDW )=1739.861 E(ELEC)=-26347.194 | | E(HARM)=0.000 E(CDIH)=8.245 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.324 E(kin)=26.915 temperature=1.516 | | Etotal =116.584 grad(E)=0.325 E(BOND)=22.883 E(ANGL)=22.537 | | E(DIHE)=6.119 E(IMPR)=6.591 E(VDW )=72.105 E(ELEC)=144.877 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=3.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.01061 -0.01999 0.02311 ang. mom. [amu A/ps] : 11046.43021 -31856.64419 -63005.65979 kin. ener. [Kcal/mol] : 0.37236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18555.619 E(kin)=1329.350 temperature=74.878 | | Etotal =-19884.968 grad(E)=15.864 E(BOND)=1127.760 E(ANGL)=623.142 | | E(DIHE)=2831.640 E(IMPR)=136.635 E(VDW )=1732.330 E(ELEC)=-26433.502 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=88.989 | | 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 777970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18977.403 E(kin)=1353.413 temperature=76.233 | | Etotal =-20330.816 grad(E)=14.062 E(BOND)=1034.382 E(ANGL)=533.523 | | E(DIHE)=2829.982 E(IMPR)=120.128 E(VDW )=1734.110 E(ELEC)=-26674.934 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=85.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18822.273 E(kin)=1383.022 temperature=77.901 | | Etotal =-20205.295 grad(E)=14.476 E(BOND)=1028.835 E(ANGL)=540.613 | | E(DIHE)=2835.550 E(IMPR)=121.280 E(VDW )=1715.875 E(ELEC)=-26541.668 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=86.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.112 E(kin)=28.626 temperature=1.612 | | Etotal =109.913 grad(E)=0.371 E(BOND)=25.181 E(ANGL)=18.951 | | E(DIHE)=4.335 E(IMPR)=4.986 E(VDW )=16.175 E(ELEC)=69.231 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19045.246 E(kin)=1336.817 temperature=75.299 | | Etotal =-20382.063 grad(E)=13.771 E(BOND)=1040.083 E(ANGL)=507.815 | | E(DIHE)=2828.631 E(IMPR)=117.743 E(VDW )=1892.199 E(ELEC)=-26853.274 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=76.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19027.664 E(kin)=1339.098 temperature=75.427 | | Etotal =-20366.763 grad(E)=13.962 E(BOND)=1013.841 E(ANGL)=518.096 | | E(DIHE)=2829.460 E(IMPR)=115.618 E(VDW )=1843.345 E(ELEC)=-26777.954 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=82.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.649 E(kin)=10.908 temperature=0.614 | | Etotal =20.461 grad(E)=0.119 E(BOND)=19.709 E(ANGL)=8.591 | | E(DIHE)=1.462 E(IMPR)=3.648 E(VDW )=46.313 E(ELEC)=67.390 | | E(HARM)=0.000 E(CDIH)=0.688 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18924.969 E(kin)=1361.060 temperature=76.664 | | Etotal =-20286.029 grad(E)=14.219 E(BOND)=1021.338 E(ANGL)=529.354 | | E(DIHE)=2832.505 E(IMPR)=118.449 E(VDW )=1779.610 E(ELEC)=-26659.811 | | E(HARM)=0.000 E(CDIH)=7.682 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.832 E(kin)=30.847 temperature=1.738 | | Etotal =112.994 grad(E)=0.377 E(BOND)=23.822 E(ANGL)=18.526 | | E(DIHE)=4.443 E(IMPR)=5.206 E(VDW )=72.563 E(ELEC)=136.473 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=3.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19080.545 E(kin)=1320.913 temperature=74.403 | | Etotal =-20401.458 grad(E)=13.895 E(BOND)=1023.104 E(ANGL)=508.073 | | E(DIHE)=2826.549 E(IMPR)=116.876 E(VDW )=1850.846 E(ELEC)=-26818.741 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=85.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19069.724 E(kin)=1335.710 temperature=75.236 | | Etotal =-20405.433 grad(E)=13.849 E(BOND)=1012.064 E(ANGL)=514.869 | | E(DIHE)=2825.381 E(IMPR)=115.533 E(VDW )=1870.939 E(ELEC)=-26836.213 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=83.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.725 E(kin)=9.527 temperature=0.537 | | Etotal =12.713 grad(E)=0.093 E(BOND)=18.595 E(ANGL)=10.127 | | E(DIHE)=2.735 E(IMPR)=4.312 E(VDW )=12.293 E(ELEC)=17.406 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=3.566 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18973.220 E(kin)=1352.610 temperature=76.188 | | Etotal =-20325.830 grad(E)=14.096 E(BOND)=1018.246 E(ANGL)=524.526 | | E(DIHE)=2830.131 E(IMPR)=117.477 E(VDW )=1810.053 E(ELEC)=-26718.611 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=84.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.213 E(kin)=28.415 temperature=1.601 | | Etotal =108.323 grad(E)=0.358 E(BOND)=22.643 E(ANGL)=17.596 | | E(DIHE)=5.189 E(IMPR)=5.114 E(VDW )=73.581 E(ELEC)=139.401 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=3.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19041.127 E(kin)=1311.192 temperature=73.855 | | Etotal =-20352.319 grad(E)=14.040 E(BOND)=1016.656 E(ANGL)=537.713 | | E(DIHE)=2822.022 E(IMPR)=112.734 E(VDW )=1834.925 E(ELEC)=-26762.637 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=78.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19059.113 E(kin)=1326.612 temperature=74.724 | | Etotal =-20385.725 grad(E)=13.866 E(BOND)=1009.389 E(ANGL)=514.494 | | E(DIHE)=2825.760 E(IMPR)=114.343 E(VDW )=1830.502 E(ELEC)=-26771.250 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=83.010 | | 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)=10.166 E(kin)=6.780 temperature=0.382 | | Etotal =12.343 grad(E)=0.123 E(BOND)=18.975 E(ANGL)=8.632 | | E(DIHE)=2.647 E(IMPR)=5.887 E(VDW )=11.671 E(ELEC)=22.181 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18994.693 E(kin)=1346.111 temperature=75.822 | | Etotal =-20340.804 grad(E)=14.038 E(BOND)=1016.032 E(ANGL)=522.018 | | E(DIHE)=2829.038 E(IMPR)=116.693 E(VDW )=1815.165 E(ELEC)=-26731.771 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=84.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.320 E(kin)=27.273 temperature=1.536 | | Etotal =97.525 grad(E)=0.331 E(BOND)=22.119 E(ANGL)=16.423 | | E(DIHE)=5.053 E(IMPR)=5.488 E(VDW )=64.599 E(ELEC)=123.357 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : -0.01007 -0.00264 -0.02723 ang. mom. [amu A/ps] : 90721.80743 -12618.51804 7732.07190 kin. ener. [Kcal/mol] : 0.30241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19471.462 E(kin)=880.857 temperature=49.616 | | Etotal =-20352.319 grad(E)=14.040 E(BOND)=1016.656 E(ANGL)=537.713 | | E(DIHE)=2822.022 E(IMPR)=112.734 E(VDW )=1834.925 E(ELEC)=-26762.637 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=78.206 | | 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 782301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19967.774 E(kin)=904.514 temperature=50.948 | | Etotal =-20872.288 grad(E)=11.456 E(BOND)=915.221 E(ANGL)=423.840 | | E(DIHE)=2819.050 E(IMPR)=93.940 E(VDW )=1871.226 E(ELEC)=-27083.660 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=81.360 | | 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)=-19787.652 E(kin)=948.298 temperature=53.415 | | Etotal =-20735.950 grad(E)=11.945 E(BOND)=923.827 E(ANGL)=444.874 | | E(DIHE)=2821.155 E(IMPR)=98.663 E(VDW )=1821.776 E(ELEC)=-26936.177 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=82.225 | | 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)=153.033 E(kin)=35.863 temperature=2.020 | | Etotal =125.952 grad(E)=0.576 E(BOND)=23.728 E(ANGL)=25.406 | | E(DIHE)=4.623 E(IMPR)=5.350 E(VDW )=24.116 E(ELEC)=96.147 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=3.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20027.362 E(kin)=894.220 temperature=50.368 | | Etotal =-20921.582 grad(E)=11.135 E(BOND)=926.204 E(ANGL)=406.492 | | E(DIHE)=2822.358 E(IMPR)=93.918 E(VDW )=2003.860 E(ELEC)=-27257.666 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=74.786 | | 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)=-20009.136 E(kin)=894.415 temperature=50.379 | | Etotal =-20903.551 grad(E)=11.298 E(BOND)=902.956 E(ANGL)=419.406 | | E(DIHE)=2819.780 E(IMPR)=94.572 E(VDW )=1949.176 E(ELEC)=-27178.333 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=81.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.636 E(kin)=11.455 temperature=0.645 | | Etotal =17.303 grad(E)=0.207 E(BOND)=16.247 E(ANGL)=11.148 | | E(DIHE)=2.864 E(IMPR)=3.152 E(VDW )=38.406 E(ELEC)=53.231 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19898.394 E(kin)=921.357 temperature=51.897 | | Etotal =-20819.750 grad(E)=11.621 E(BOND)=913.391 E(ANGL)=432.140 | | E(DIHE)=2820.468 E(IMPR)=96.617 E(VDW )=1885.476 E(ELEC)=-27057.255 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=81.891 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.334 E(kin)=37.875 temperature=2.133 | | Etotal =122.899 grad(E)=0.541 E(BOND)=22.856 E(ANGL)=23.389 | | E(DIHE)=3.906 E(IMPR)=4.844 E(VDW )=71.316 E(ELEC)=143.870 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=3.109 | | 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 783329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20024.314 E(kin)=878.476 temperature=49.482 | | Etotal =-20902.790 grad(E)=11.218 E(BOND)=917.308 E(ANGL)=422.176 | | E(DIHE)=2817.377 E(IMPR)=93.569 E(VDW )=1931.155 E(ELEC)=-27176.598 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=86.646 | | 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)=-20035.602 E(kin)=886.954 temperature=49.959 | | Etotal =-20922.557 grad(E)=11.218 E(BOND)=906.551 E(ANGL)=417.980 | | E(DIHE)=2817.059 E(IMPR)=93.096 E(VDW )=1971.355 E(ELEC)=-27216.598 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=81.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.206 E(kin)=8.245 temperature=0.464 | | Etotal =9.447 grad(E)=0.092 E(BOND)=15.971 E(ANGL)=7.122 | | E(DIHE)=1.946 E(IMPR)=2.657 E(VDW )=24.496 E(ELEC)=31.429 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19944.130 E(kin)=909.889 temperature=51.251 | | Etotal =-20854.019 grad(E)=11.487 E(BOND)=911.111 E(ANGL)=427.420 | | E(DIHE)=2819.331 E(IMPR)=95.444 E(VDW )=1914.102 E(ELEC)=-27110.369 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=81.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.392 E(kin)=35.242 temperature=1.985 | | Etotal =111.570 grad(E)=0.484 E(BOND)=21.064 E(ANGL)=20.643 | | E(DIHE)=3.744 E(IMPR)=4.555 E(VDW )=72.316 E(ELEC)=140.608 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=3.009 | | 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 783855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20000.623 E(kin)=871.877 temperature=49.110 | | Etotal =-20872.500 grad(E)=11.539 E(BOND)=924.541 E(ANGL)=432.338 | | E(DIHE)=2818.004 E(IMPR)=104.263 E(VDW )=1883.274 E(ELEC)=-27124.986 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=81.972 | | 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)=-20007.509 E(kin)=884.996 temperature=49.849 | | Etotal =-20892.505 grad(E)=11.298 E(BOND)=904.529 E(ANGL)=418.733 | | E(DIHE)=2820.801 E(IMPR)=95.102 E(VDW )=1907.800 E(ELEC)=-27130.849 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=84.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.731 E(kin)=7.126 temperature=0.401 | | Etotal =7.031 grad(E)=0.104 E(BOND)=15.242 E(ANGL)=6.685 | | E(DIHE)=2.282 E(IMPR)=2.915 E(VDW )=8.461 E(ELEC)=14.355 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19959.975 E(kin)=903.666 temperature=50.901 | | Etotal =-20863.641 grad(E)=11.440 E(BOND)=909.466 E(ANGL)=425.248 | | E(DIHE)=2819.699 E(IMPR)=95.358 E(VDW )=1912.527 E(ELEC)=-27115.489 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=82.281 | | 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)=126.354 E(kin)=32.564 temperature=1.834 | | Etotal =98.112 grad(E)=0.430 E(BOND)=19.974 E(ANGL)=18.572 | | E(DIHE)=3.496 E(IMPR)=4.208 E(VDW )=62.830 E(ELEC)=122.304 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.963 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00874 0.00901 -0.00822 ang. mom. [amu A/ps] : -30358.46538 -57766.00495 -19590.94194 kin. ener. [Kcal/mol] : 0.08015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20426.710 E(kin)=445.790 temperature=25.110 | | Etotal =-20872.500 grad(E)=11.539 E(BOND)=924.541 E(ANGL)=432.338 | | E(DIHE)=2818.004 E(IMPR)=104.263 E(VDW )=1883.274 E(ELEC)=-27124.986 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=81.972 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20911.328 E(kin)=466.007 temperature=26.249 | | Etotal =-21377.335 grad(E)=7.988 E(BOND)=804.370 E(ANGL)=323.663 | | E(DIHE)=2813.842 E(IMPR)=74.916 E(VDW )=1941.459 E(ELEC)=-27424.701 | | E(HARM)=0.000 E(CDIH)=6.625 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20736.385 E(kin)=502.911 temperature=28.327 | | Etotal =-21239.296 grad(E)=8.699 E(BOND)=816.955 E(ANGL)=339.769 | | E(DIHE)=2817.171 E(IMPR)=79.245 E(VDW )=1901.423 E(ELEC)=-27283.003 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=82.228 | | 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)=145.812 E(kin)=33.241 temperature=1.872 | | Etotal =118.679 grad(E)=0.719 E(BOND)=19.469 E(ANGL)=22.019 | | E(DIHE)=2.120 E(IMPR)=5.149 E(VDW )=16.519 E(ELEC)=92.856 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.032 | | 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 784952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20980.355 E(kin)=447.130 temperature=25.185 | | Etotal =-21427.484 grad(E)=7.663 E(BOND)=805.599 E(ANGL)=310.179 | | E(DIHE)=2814.193 E(IMPR)=74.615 E(VDW )=2042.594 E(ELEC)=-27563.008 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=81.130 | | 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)=-20954.127 E(kin)=451.737 temperature=25.445 | | Etotal =-21405.864 grad(E)=7.810 E(BOND)=799.717 E(ANGL)=321.317 | | E(DIHE)=2812.261 E(IMPR)=73.763 E(VDW )=2000.855 E(ELEC)=-27500.602 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=80.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.136 E(kin)=8.797 temperature=0.495 | | Etotal =17.397 grad(E)=0.254 E(BOND)=10.507 E(ANGL)=6.474 | | E(DIHE)=1.570 E(IMPR)=1.592 E(VDW )=31.258 E(ELEC)=47.098 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=1.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20845.256 E(kin)=477.324 temperature=26.886 | | Etotal =-21322.580 grad(E)=8.255 E(BOND)=808.336 E(ANGL)=330.543 | | E(DIHE)=2814.716 E(IMPR)=76.504 E(VDW )=1951.139 E(ELEC)=-27391.803 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=81.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.493 E(kin)=35.297 temperature=1.988 | | Etotal =118.869 grad(E)=0.699 E(BOND)=17.861 E(ANGL)=18.668 | | E(DIHE)=3.083 E(IMPR)=4.694 E(VDW )=55.647 E(ELEC)=131.368 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20969.085 E(kin)=449.981 temperature=25.346 | | Etotal =-21419.066 grad(E)=7.586 E(BOND)=797.167 E(ANGL)=316.181 | | E(DIHE)=2811.636 E(IMPR)=71.953 E(VDW )=2029.399 E(ELEC)=-27530.180 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=78.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20978.738 E(kin)=442.459 temperature=24.922 | | Etotal =-21421.198 grad(E)=7.710 E(BOND)=795.926 E(ANGL)=320.000 | | E(DIHE)=2811.153 E(IMPR)=72.868 E(VDW )=2039.479 E(ELEC)=-27546.893 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=79.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.272 E(kin)=5.591 temperature=0.315 | | Etotal =8.140 grad(E)=0.130 E(BOND)=10.321 E(ANGL)=4.453 | | E(DIHE)=1.328 E(IMPR)=1.938 E(VDW )=7.909 E(ELEC)=16.749 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=1.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20889.750 E(kin)=465.702 temperature=26.231 | | Etotal =-21355.453 grad(E)=8.073 E(BOND)=804.199 E(ANGL)=327.029 | | E(DIHE)=2813.528 E(IMPR)=75.292 E(VDW )=1980.586 E(ELEC)=-27443.499 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=80.831 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.085 E(kin)=33.334 temperature=1.878 | | Etotal =107.718 grad(E)=0.630 E(BOND)=16.805 E(ANGL)=16.237 | | E(DIHE)=3.122 E(IMPR)=4.345 E(VDW )=61.802 E(ELEC)=130.168 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20934.286 E(kin)=432.633 temperature=24.369 | | Etotal =-21366.918 grad(E)=8.024 E(BOND)=794.685 E(ANGL)=330.393 | | E(DIHE)=2812.712 E(IMPR)=76.089 E(VDW )=1968.237 E(ELEC)=-27436.069 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=80.444 | | 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)=-20957.956 E(kin)=439.330 temperature=24.746 | | Etotal =-21397.286 grad(E)=7.799 E(BOND)=794.945 E(ANGL)=321.365 | | E(DIHE)=2813.253 E(IMPR)=72.262 E(VDW )=1976.808 E(ELEC)=-27461.631 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=79.185 | | 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)=10.061 E(kin)=4.670 temperature=0.263 | | Etotal =13.314 grad(E)=0.079 E(BOND)=8.752 E(ANGL)=4.741 | | E(DIHE)=1.786 E(IMPR)=1.822 E(VDW )=24.648 E(ELEC)=33.551 | | E(HARM)=0.000 E(CDIH)=0.476 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 200 steps ----------------------------- | E(kin)+E(total)=-20906.802 E(kin)=459.109 temperature=25.860 | | Etotal =-21365.911 grad(E)=8.005 E(BOND)=801.886 E(ANGL)=325.613 | | E(DIHE)=2813.459 E(IMPR)=74.534 E(VDW )=1979.641 E(ELEC)=-27448.032 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=80.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.281 E(kin)=31.132 temperature=1.754 | | Etotal =95.262 grad(E)=0.560 E(BOND)=15.717 E(ANGL)=14.469 | | E(DIHE)=2.850 E(IMPR)=4.088 E(VDW )=54.947 E(ELEC)=114.240 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=1.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76557 -19.89701 -18.82140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21366.918 grad(E)=8.024 E(BOND)=794.685 E(ANGL)=330.393 | | E(DIHE)=2812.712 E(IMPR)=76.089 E(VDW )=1968.237 E(ELEC)=-27436.069 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=80.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21374.823 grad(E)=7.786 E(BOND)=791.166 E(ANGL)=327.002 | | E(DIHE)=2812.698 E(IMPR)=75.393 E(VDW )=1968.084 E(ELEC)=-27436.160 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=80.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21435.196 grad(E)=5.791 E(BOND)=763.493 E(ANGL)=301.579 | | E(DIHE)=2812.613 E(IMPR)=70.644 E(VDW )=1966.783 E(ELEC)=-27436.980 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=80.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.460 grad(E)=4.519 E(BOND)=725.160 E(ANGL)=278.450 | | E(DIHE)=2812.740 E(IMPR)=71.093 E(VDW )=1964.018 E(ELEC)=-27439.146 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=80.369 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.608 grad(E)=7.236 E(BOND)=703.287 E(ANGL)=270.494 | | E(DIHE)=2812.508 E(IMPR)=86.290 E(VDW )=1961.658 E(ELEC)=-27441.172 | | E(HARM)=0.000 E(CDIH)=6.006 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21528.958 grad(E)=4.386 E(BOND)=708.673 E(ANGL)=272.595 | | E(DIHE)=2812.568 E(IMPR)=68.947 E(VDW )=1962.444 E(ELEC)=-27440.453 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=80.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.832 grad(E)=2.433 E(BOND)=695.360 E(ANGL)=262.366 | | E(DIHE)=2812.462 E(IMPR)=62.849 E(VDW )=1960.046 E(ELEC)=-27442.377 | | E(HARM)=0.000 E(CDIH)=6.206 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21566.363 grad(E)=2.924 E(BOND)=694.355 E(ANGL)=259.831 | | E(DIHE)=2812.463 E(IMPR)=64.524 E(VDW )=1959.094 E(ELEC)=-27443.230 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=80.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.309 grad(E)=3.069 E(BOND)=691.968 E(ANGL)=255.797 | | E(DIHE)=2812.656 E(IMPR)=62.285 E(VDW )=1956.708 E(ELEC)=-27446.019 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=79.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.680 grad(E)=2.612 E(BOND)=691.945 E(ANGL)=256.096 | | E(DIHE)=2812.617 E(IMPR)=60.937 E(VDW )=1957.025 E(ELEC)=-27445.632 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=80.025 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.480 grad(E)=2.349 E(BOND)=689.303 E(ANGL)=253.087 | | E(DIHE)=2812.536 E(IMPR)=59.839 E(VDW )=1954.453 E(ELEC)=-27449.562 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=79.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.101 grad(E)=2.884 E(BOND)=689.242 E(ANGL)=252.669 | | E(DIHE)=2812.527 E(IMPR)=61.480 E(VDW )=1953.811 E(ELEC)=-27450.590 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.378 grad(E)=1.979 E(BOND)=688.885 E(ANGL)=249.414 | | E(DIHE)=2812.172 E(IMPR)=57.957 E(VDW )=1950.224 E(ELEC)=-27457.229 | | E(HARM)=0.000 E(CDIH)=5.991 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.786 grad(E)=2.488 E(BOND)=690.293 E(ANGL)=249.157 | | E(DIHE)=2812.073 E(IMPR)=59.293 E(VDW )=1949.023 E(ELEC)=-27459.644 | | E(HARM)=0.000 E(CDIH)=5.955 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21625.486 grad(E)=3.357 E(BOND)=690.776 E(ANGL)=246.035 | | E(DIHE)=2812.053 E(IMPR)=62.742 E(VDW )=1945.416 E(ELEC)=-27467.227 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=78.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-21626.324 grad(E)=2.592 E(BOND)=690.108 E(ANGL)=246.338 | | E(DIHE)=2812.046 E(IMPR)=59.915 E(VDW )=1946.131 E(ELEC)=-27465.625 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=78.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.228 grad(E)=1.942 E(BOND)=690.387 E(ANGL)=243.634 | | E(DIHE)=2812.028 E(IMPR)=57.888 E(VDW )=1942.975 E(ELEC)=-27472.743 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=78.549 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.612 grad(E)=2.526 E(BOND)=691.919 E(ANGL)=243.365 | | E(DIHE)=2812.046 E(IMPR)=59.328 E(VDW )=1941.809 E(ELEC)=-27475.654 | | E(HARM)=0.000 E(CDIH)=6.111 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.665 grad(E)=2.972 E(BOND)=692.197 E(ANGL)=241.757 | | E(DIHE)=2811.875 E(IMPR)=60.680 E(VDW )=1937.830 E(ELEC)=-27487.013 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=78.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.687 grad(E)=3.085 E(BOND)=692.337 E(ANGL)=241.797 | | E(DIHE)=2811.871 E(IMPR)=61.067 E(VDW )=1937.696 E(ELEC)=-27487.449 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=78.158 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.877 grad(E)=3.121 E(BOND)=695.208 E(ANGL)=243.411 | | E(DIHE)=2811.833 E(IMPR)=61.192 E(VDW )=1934.576 E(ELEC)=-27499.653 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=77.905 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.014 grad(E)=2.285 E(BOND)=693.787 E(ANGL)=242.570 | | E(DIHE)=2811.829 E(IMPR)=58.786 E(VDW )=1935.202 E(ELEC)=-27496.823 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=77.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21681.266 grad(E)=1.456 E(BOND)=692.746 E(ANGL)=241.487 | | E(DIHE)=2811.801 E(IMPR)=56.699 E(VDW )=1933.982 E(ELEC)=-27501.476 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=77.887 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.998 grad(E)=1.761 E(BOND)=694.178 E(ANGL)=241.561 | | E(DIHE)=2811.801 E(IMPR)=57.487 E(VDW )=1932.938 E(ELEC)=-27506.413 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=77.826 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.097 grad(E)=1.795 E(BOND)=692.824 E(ANGL)=240.242 | | E(DIHE)=2811.877 E(IMPR)=56.217 E(VDW )=1931.947 E(ELEC)=-27510.007 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=77.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.102 grad(E)=1.750 E(BOND)=692.798 E(ANGL)=240.239 | | E(DIHE)=2811.874 E(IMPR)=56.146 E(VDW )=1931.966 E(ELEC)=-27509.919 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=77.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21698.978 grad(E)=2.793 E(BOND)=691.260 E(ANGL)=238.650 | | E(DIHE)=2811.788 E(IMPR)=58.495 E(VDW )=1930.979 E(ELEC)=-27514.207 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=78.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21699.423 grad(E)=2.177 E(BOND)=691.308 E(ANGL)=238.813 | | E(DIHE)=2811.801 E(IMPR)=56.826 E(VDW )=1931.151 E(ELEC)=-27513.311 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=78.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.261 grad(E)=1.413 E(BOND)=689.930 E(ANGL)=237.806 | | E(DIHE)=2811.725 E(IMPR)=55.399 E(VDW )=1930.485 E(ELEC)=-27517.709 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=78.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.928 grad(E)=1.853 E(BOND)=690.090 E(ANGL)=237.931 | | E(DIHE)=2811.697 E(IMPR)=56.545 E(VDW )=1930.198 E(ELEC)=-27520.606 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=78.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.554 grad(E)=1.771 E(BOND)=688.529 E(ANGL)=237.631 | | E(DIHE)=2811.857 E(IMPR)=56.320 E(VDW )=1930.069 E(ELEC)=-27527.187 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=78.369 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.709 grad(E)=2.023 E(BOND)=688.622 E(ANGL)=237.764 | | E(DIHE)=2811.889 E(IMPR)=56.879 E(VDW )=1930.088 E(ELEC)=-27528.193 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=78.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.017 grad(E)=3.207 E(BOND)=689.818 E(ANGL)=238.336 | | E(DIHE)=2811.905 E(IMPR)=60.502 E(VDW )=1930.684 E(ELEC)=-27535.633 | | E(HARM)=0.000 E(CDIH)=5.971 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.453 grad(E)=1.462 E(BOND)=688.566 E(ANGL)=237.718 | | E(DIHE)=2811.887 E(IMPR)=55.963 E(VDW )=1930.335 E(ELEC)=-27532.218 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=78.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21727.444 grad(E)=1.043 E(BOND)=687.914 E(ANGL)=237.174 | | E(DIHE)=2811.660 E(IMPR)=55.148 E(VDW )=1930.608 E(ELEC)=-27534.212 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=78.358 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.814 grad(E)=1.388 E(BOND)=688.061 E(ANGL)=237.139 | | E(DIHE)=2811.339 E(IMPR)=55.544 E(VDW )=1931.140 E(ELEC)=-27537.326 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=78.322 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21736.977 grad(E)=1.412 E(BOND)=687.866 E(ANGL)=236.735 | | E(DIHE)=2811.087 E(IMPR)=55.160 E(VDW )=1932.163 E(ELEC)=-27543.972 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=78.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21737.449 grad(E)=1.822 E(BOND)=688.355 E(ANGL)=236.962 | | E(DIHE)=2811.015 E(IMPR)=55.896 E(VDW )=1932.569 E(ELEC)=-27546.160 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=78.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21741.407 grad(E)=2.642 E(BOND)=690.839 E(ANGL)=238.088 | | E(DIHE)=2810.770 E(IMPR)=57.844 E(VDW )=1934.579 E(ELEC)=-27557.290 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=78.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21742.603 grad(E)=1.682 E(BOND)=689.655 E(ANGL)=237.437 | | E(DIHE)=2810.842 E(IMPR)=55.491 E(VDW )=1933.863 E(ELEC)=-27553.685 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=78.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.966 grad(E)=1.288 E(BOND)=690.609 E(ANGL)=237.619 | | E(DIHE)=2810.695 E(IMPR)=54.845 E(VDW )=1935.326 E(ELEC)=-27560.884 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=78.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.243 grad(E)=1.583 E(BOND)=691.157 E(ANGL)=237.855 | | E(DIHE)=2810.659 E(IMPR)=55.383 E(VDW )=1935.779 E(ELEC)=-27562.926 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=78.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.260 grad(E)=1.537 E(BOND)=691.953 E(ANGL)=237.703 | | E(DIHE)=2810.517 E(IMPR)=55.006 E(VDW )=1937.870 E(ELEC)=-27570.286 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=78.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21753.260 grad(E)=1.542 E(BOND)=691.958 E(ANGL)=237.705 | | E(DIHE)=2810.516 E(IMPR)=55.014 E(VDW )=1937.876 E(ELEC)=-27570.308 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=78.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.904 grad(E)=1.413 E(BOND)=692.373 E(ANGL)=236.738 | | E(DIHE)=2810.343 E(IMPR)=55.166 E(VDW )=1939.889 E(ELEC)=-27576.421 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=78.205 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21757.907 grad(E)=1.381 E(BOND)=692.340 E(ANGL)=236.745 | | E(DIHE)=2810.346 E(IMPR)=55.097 E(VDW )=1939.840 E(ELEC)=-27576.283 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=78.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.389 grad(E)=1.157 E(BOND)=692.318 E(ANGL)=235.668 | | E(DIHE)=2810.289 E(IMPR)=54.370 E(VDW )=1941.553 E(ELEC)=-27580.696 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=78.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.581 grad(E)=1.409 E(BOND)=692.571 E(ANGL)=235.550 | | E(DIHE)=2810.279 E(IMPR)=54.669 E(VDW )=1942.019 E(ELEC)=-27581.814 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=78.369 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.808 grad(E)=2.118 E(BOND)=693.217 E(ANGL)=234.849 | | E(DIHE)=2810.312 E(IMPR)=56.065 E(VDW )=1944.673 E(ELEC)=-27588.353 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=78.549 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.649 grad(E)=1.303 E(BOND)=692.762 E(ANGL)=234.921 | | E(DIHE)=2810.294 E(IMPR)=54.436 E(VDW )=1943.727 E(ELEC)=-27586.112 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=78.485 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.345 grad(E)=0.920 E(BOND)=692.588 E(ANGL)=234.664 | | E(DIHE)=2810.231 E(IMPR)=53.879 E(VDW )=1945.450 E(ELEC)=-27590.660 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=78.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21770.088 grad(E)=1.268 E(BOND)=693.002 E(ANGL)=234.849 | | E(DIHE)=2810.199 E(IMPR)=54.292 E(VDW )=1946.701 E(ELEC)=-27593.799 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=78.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21773.154 grad(E)=1.983 E(BOND)=692.210 E(ANGL)=234.952 | | E(DIHE)=2810.048 E(IMPR)=55.664 E(VDW )=1949.782 E(ELEC)=-27600.393 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=78.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21773.396 grad(E)=1.538 E(BOND)=692.224 E(ANGL)=234.825 | | E(DIHE)=2810.076 E(IMPR)=54.774 E(VDW )=1949.104 E(ELEC)=-27598.993 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=78.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.188 grad(E)=0.983 E(BOND)=691.300 E(ANGL)=234.715 | | E(DIHE)=2810.039 E(IMPR)=54.094 E(VDW )=1951.675 E(ELEC)=-27603.459 | | E(HARM)=0.000 E(CDIH)=5.782 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.272 grad(E)=1.122 E(BOND)=691.284 E(ANGL)=234.791 | | E(DIHE)=2810.036 E(IMPR)=54.276 E(VDW )=1952.136 E(ELEC)=-27604.227 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=78.669 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.204 grad(E)=0.731 E(BOND)=690.197 E(ANGL)=234.217 | | E(DIHE)=2809.973 E(IMPR)=53.818 E(VDW )=1953.754 E(ELEC)=-27606.556 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=78.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21780.837 grad(E)=0.962 E(BOND)=689.849 E(ANGL)=234.090 | | E(DIHE)=2809.944 E(IMPR)=54.163 E(VDW )=1954.976 E(ELEC)=-27608.247 | | E(HARM)=0.000 E(CDIH)=5.754 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21783.688 grad(E)=0.955 E(BOND)=689.907 E(ANGL)=233.707 | | E(DIHE)=2809.810 E(IMPR)=54.179 E(VDW )=1957.138 E(ELEC)=-27612.850 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=78.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21783.710 grad(E)=1.042 E(BOND)=689.991 E(ANGL)=233.718 | | E(DIHE)=2809.800 E(IMPR)=54.291 E(VDW )=1957.349 E(ELEC)=-27613.287 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=78.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21784.983 grad(E)=1.845 E(BOND)=691.486 E(ANGL)=234.094 | | E(DIHE)=2809.595 E(IMPR)=55.540 E(VDW )=1959.612 E(ELEC)=-27619.627 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=78.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21785.555 grad(E)=1.125 E(BOND)=690.798 E(ANGL)=233.852 | | E(DIHE)=2809.665 E(IMPR)=54.357 E(VDW )=1958.785 E(ELEC)=-27617.360 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=78.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.141 grad(E)=0.751 E(BOND)=691.715 E(ANGL)=234.022 | | E(DIHE)=2809.520 E(IMPR)=53.701 E(VDW )=1960.152 E(ELEC)=-27621.500 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=78.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.636 grad(E)=1.001 E(BOND)=692.687 E(ANGL)=234.397 | | E(DIHE)=2809.438 E(IMPR)=53.799 E(VDW )=1961.105 E(ELEC)=-27624.264 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=78.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21790.980 grad(E)=1.246 E(BOND)=692.746 E(ANGL)=234.039 | | E(DIHE)=2809.250 E(IMPR)=53.908 E(VDW )=1963.105 E(ELEC)=-27628.221 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=78.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21790.984 grad(E)=1.199 E(BOND)=692.723 E(ANGL)=234.039 | | E(DIHE)=2809.257 E(IMPR)=53.851 E(VDW )=1963.027 E(ELEC)=-27628.072 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=78.366 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.014 grad(E)=1.057 E(BOND)=692.926 E(ANGL)=233.644 | | E(DIHE)=2809.107 E(IMPR)=53.755 E(VDW )=1964.953 E(ELEC)=-27631.612 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=78.286 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.052 grad(E)=0.920 E(BOND)=692.841 E(ANGL)=233.651 | | E(DIHE)=2809.124 E(IMPR)=53.601 E(VDW )=1964.717 E(ELEC)=-27631.192 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=78.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.857 grad(E)=0.687 E(BOND)=692.891 E(ANGL)=233.165 | | E(DIHE)=2809.158 E(IMPR)=53.692 E(VDW )=1965.665 E(ELEC)=-27633.503 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=78.272 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21795.401 grad(E)=1.012 E(BOND)=693.251 E(ANGL)=232.914 | | E(DIHE)=2809.197 E(IMPR)=54.313 E(VDW )=1966.577 E(ELEC)=-27635.642 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=78.254 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21797.193 grad(E)=1.204 E(BOND)=694.198 E(ANGL)=233.101 | | E(DIHE)=2809.295 E(IMPR)=54.514 E(VDW )=1968.513 E(ELEC)=-27640.715 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=78.260 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.300 grad(E)=0.954 E(BOND)=693.935 E(ANGL)=233.005 | | E(DIHE)=2809.274 E(IMPR)=54.184 E(VDW )=1968.130 E(ELEC)=-27639.743 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=78.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.522 grad(E)=0.697 E(BOND)=694.172 E(ANGL)=233.261 | | E(DIHE)=2809.148 E(IMPR)=53.884 E(VDW )=1969.523 E(ELEC)=-27643.471 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=78.298 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.772 grad(E)=0.920 E(BOND)=694.512 E(ANGL)=233.533 | | E(DIHE)=2809.096 E(IMPR)=54.082 E(VDW )=1970.199 E(ELEC)=-27645.207 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=78.318 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21801.238 grad(E)=1.501 E(BOND)=693.825 E(ANGL)=233.053 | | E(DIHE)=2808.995 E(IMPR)=55.093 E(VDW )=1972.306 E(ELEC)=-27648.680 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=78.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21801.460 grad(E)=1.074 E(BOND)=693.900 E(ANGL)=233.108 | | E(DIHE)=2809.018 E(IMPR)=54.417 E(VDW )=1971.732 E(ELEC)=-27647.758 | | E(HARM)=0.000 E(CDIH)=5.730 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21803.347 grad(E)=0.774 E(BOND)=693.047 E(ANGL)=232.470 | | E(DIHE)=2809.116 E(IMPR)=54.187 E(VDW )=1973.397 E(ELEC)=-27649.769 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=78.487 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21803.373 grad(E)=0.865 E(BOND)=692.982 E(ANGL)=232.420 | | E(DIHE)=2809.131 E(IMPR)=54.286 E(VDW )=1973.625 E(ELEC)=-27650.036 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=78.499 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.121 grad(E)=0.615 E(BOND)=692.417 E(ANGL)=232.136 | | E(DIHE)=2809.279 E(IMPR)=53.826 E(VDW )=1974.869 E(ELEC)=-27651.907 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=78.560 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21805.467 grad(E)=0.850 E(BOND)=692.267 E(ANGL)=232.098 | | E(DIHE)=2809.386 E(IMPR)=53.918 E(VDW )=1975.746 E(ELEC)=-27653.184 | | E(HARM)=0.000 E(CDIH)=5.698 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21806.364 grad(E)=1.480 E(BOND)=692.709 E(ANGL)=232.460 | | E(DIHE)=2809.341 E(IMPR)=54.573 E(VDW )=1977.986 E(ELEC)=-27657.811 | | E(HARM)=0.000 E(CDIH)=5.733 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21806.765 grad(E)=0.902 E(BOND)=692.422 E(ANGL)=232.244 | | E(DIHE)=2809.354 E(IMPR)=53.862 E(VDW )=1977.172 E(ELEC)=-27656.160 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=78.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.282 grad(E)=0.640 E(BOND)=692.879 E(ANGL)=232.539 | | E(DIHE)=2809.204 E(IMPR)=53.618 E(VDW )=1978.693 E(ELEC)=-27659.561 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=78.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21808.326 grad(E)=0.747 E(BOND)=693.037 E(ANGL)=232.643 | | E(DIHE)=2809.176 E(IMPR)=53.709 E(VDW )=1979.007 E(ELEC)=-27660.249 | | E(HARM)=0.000 E(CDIH)=5.745 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.819 grad(E)=0.609 E(BOND)=693.079 E(ANGL)=232.338 | | E(DIHE)=2809.249 E(IMPR)=53.537 E(VDW )=1980.345 E(ELEC)=-27662.601 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=78.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21810.092 grad(E)=0.878 E(BOND)=693.311 E(ANGL)=232.275 | | E(DIHE)=2809.301 E(IMPR)=53.728 E(VDW )=1981.231 E(ELEC)=-27664.122 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=78.495 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21810.971 grad(E)=1.410 E(BOND)=693.591 E(ANGL)=232.029 | | E(DIHE)=2809.388 E(IMPR)=54.141 E(VDW )=1983.626 E(ELEC)=-27667.787 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=78.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21811.268 grad(E)=0.892 E(BOND)=693.411 E(ANGL)=232.047 | | E(DIHE)=2809.357 E(IMPR)=53.582 E(VDW )=1982.814 E(ELEC)=-27666.565 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=78.395 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21812.873 grad(E)=0.577 E(BOND)=693.384 E(ANGL)=231.949 | | E(DIHE)=2809.285 E(IMPR)=53.276 E(VDW )=1984.466 E(ELEC)=-27669.214 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=78.277 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21813.119 grad(E)=0.750 E(BOND)=693.557 E(ANGL)=232.031 | | E(DIHE)=2809.248 E(IMPR)=53.400 E(VDW )=1985.436 E(ELEC)=-27670.730 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=78.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21814.726 grad(E)=0.617 E(BOND)=694.048 E(ANGL)=232.219 | | E(DIHE)=2809.140 E(IMPR)=53.560 E(VDW )=1987.438 E(ELEC)=-27674.868 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=78.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21814.815 grad(E)=0.769 E(BOND)=694.298 E(ANGL)=232.347 | | E(DIHE)=2809.111 E(IMPR)=53.798 E(VDW )=1988.044 E(ELEC)=-27676.093 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=78.027 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21815.830 grad(E)=1.163 E(BOND)=695.240 E(ANGL)=232.408 | | E(DIHE)=2809.012 E(IMPR)=54.513 E(VDW )=1991.128 E(ELEC)=-27681.560 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=77.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21816.025 grad(E)=0.800 E(BOND)=694.867 E(ANGL)=232.330 | | E(DIHE)=2809.038 E(IMPR)=54.010 E(VDW )=1990.234 E(ELEC)=-27679.997 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=77.895 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.344 grad(E)=0.685 E(BOND)=695.066 E(ANGL)=231.891 | | E(DIHE)=2808.965 E(IMPR)=54.219 E(VDW )=1992.567 E(ELEC)=-27683.465 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=77.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21817.355 grad(E)=0.749 E(BOND)=695.113 E(ANGL)=231.864 | | E(DIHE)=2808.959 E(IMPR)=54.309 E(VDW )=1992.801 E(ELEC)=-27683.807 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=77.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21818.708 grad(E)=0.722 E(BOND)=694.533 E(ANGL)=231.616 | | E(DIHE)=2808.970 E(IMPR)=54.211 E(VDW )=1995.012 E(ELEC)=-27686.463 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=77.711 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21818.744 grad(E)=0.849 E(BOND)=694.473 E(ANGL)=231.608 | | E(DIHE)=2808.974 E(IMPR)=54.311 E(VDW )=1995.444 E(ELEC)=-27686.972 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=77.699 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.969 grad(E)=0.843 E(BOND)=693.848 E(ANGL)=231.825 | | E(DIHE)=2809.058 E(IMPR)=54.006 E(VDW )=1998.127 E(ELEC)=-27690.222 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=77.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.986 grad(E)=0.748 E(BOND)=693.887 E(ANGL)=231.783 | | E(DIHE)=2809.048 E(IMPR)=53.944 E(VDW )=1997.841 E(ELEC)=-27689.880 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=77.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.281 grad(E)=0.588 E(BOND)=693.792 E(ANGL)=232.154 | | E(DIHE)=2808.975 E(IMPR)=53.786 E(VDW )=1999.685 E(ELEC)=-27692.939 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=77.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21821.455 grad(E)=0.805 E(BOND)=693.891 E(ANGL)=232.451 | | E(DIHE)=2808.940 E(IMPR)=53.921 E(VDW )=2000.666 E(ELEC)=-27694.539 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=77.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21821.890 grad(E)=1.342 E(BOND)=694.628 E(ANGL)=233.129 | | E(DIHE)=2808.735 E(IMPR)=54.561 E(VDW )=2003.604 E(ELEC)=-27699.702 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=77.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21822.317 grad(E)=0.714 E(BOND)=694.244 E(ANGL)=232.790 | | E(DIHE)=2808.818 E(IMPR)=53.846 E(VDW )=2002.380 E(ELEC)=-27697.572 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=77.572 | | 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= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-21823.347 grad(E)=0.473 E(BOND)=694.424 E(ANGL)=232.691 | | E(DIHE)=2808.719 E(IMPR)=53.714 E(VDW )=2003.739 E(ELEC)=-27699.833 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=77.554 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21823.725 grad(E)=0.612 E(BOND)=694.884 E(ANGL)=232.746 | | E(DIHE)=2808.622 E(IMPR)=53.819 E(VDW )=2005.219 E(ELEC)=-27702.260 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=77.538 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21824.993 grad(E)=0.543 E(BOND)=694.618 E(ANGL)=232.219 | | E(DIHE)=2808.685 E(IMPR)=53.788 E(VDW )=2007.327 E(ELEC)=-27704.818 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=77.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21825.062 grad(E)=0.680 E(BOND)=694.631 E(ANGL)=232.124 | | E(DIHE)=2808.707 E(IMPR)=53.915 E(VDW )=2007.957 E(ELEC)=-27705.571 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=77.594 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21825.931 grad(E)=1.071 E(BOND)=694.613 E(ANGL)=231.753 | | E(DIHE)=2808.736 E(IMPR)=54.257 E(VDW )=2010.890 E(ELEC)=-27709.389 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=77.694 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21826.053 grad(E)=0.773 E(BOND)=694.546 E(ANGL)=231.806 | | E(DIHE)=2808.726 E(IMPR)=53.951 E(VDW )=2010.123 E(ELEC)=-27708.402 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=77.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.053 grad(E)=0.666 E(BOND)=694.763 E(ANGL)=231.635 | | E(DIHE)=2808.691 E(IMPR)=53.999 E(VDW )=2012.318 E(ELEC)=-27711.774 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=77.742 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21827.054 grad(E)=0.673 E(BOND)=694.767 E(ANGL)=231.635 | | E(DIHE)=2808.690 E(IMPR)=54.006 E(VDW )=2012.340 E(ELEC)=-27711.808 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=77.742 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.112 grad(E)=0.502 E(BOND)=695.168 E(ANGL)=231.631 | | E(DIHE)=2808.675 E(IMPR)=53.740 E(VDW )=2013.986 E(ELEC)=-27714.767 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=77.793 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21828.310 grad(E)=0.704 E(BOND)=695.574 E(ANGL)=231.725 | | E(DIHE)=2808.670 E(IMPR)=53.794 E(VDW )=2015.086 E(ELEC)=-27716.716 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=77.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21829.045 grad(E)=1.108 E(BOND)=696.038 E(ANGL)=231.511 | | E(DIHE)=2808.809 E(IMPR)=54.078 E(VDW )=2017.746 E(ELEC)=-27720.911 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=77.953 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21829.198 grad(E)=0.755 E(BOND)=695.840 E(ANGL)=231.533 | | E(DIHE)=2808.766 E(IMPR)=53.743 E(VDW )=2016.958 E(ELEC)=-27719.682 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=77.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.273 grad(E)=0.510 E(BOND)=695.862 E(ANGL)=231.041 | | E(DIHE)=2808.883 E(IMPR)=53.695 E(VDW )=2018.760 E(ELEC)=-27722.227 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=78.039 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.323 grad(E)=0.614 E(BOND)=695.929 E(ANGL)=230.954 | | E(DIHE)=2808.916 E(IMPR)=53.798 E(VDW )=2019.246 E(ELEC)=-27722.904 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=78.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.266 grad(E)=0.549 E(BOND)=695.736 E(ANGL)=230.556 | | E(DIHE)=2808.855 E(IMPR)=53.971 E(VDW )=2020.667 E(ELEC)=-27724.944 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=78.205 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21831.338 grad(E)=0.714 E(BOND)=695.730 E(ANGL)=230.451 | | E(DIHE)=2808.834 E(IMPR)=54.187 E(VDW )=2021.188 E(ELEC)=-27725.680 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=78.254 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.290 grad(E)=0.694 E(BOND)=695.808 E(ANGL)=230.417 | | E(DIHE)=2808.663 E(IMPR)=54.303 E(VDW )=2023.144 E(ELEC)=-27728.802 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=78.409 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.294 grad(E)=0.652 E(BOND)=695.791 E(ANGL)=230.411 | | E(DIHE)=2808.673 E(IMPR)=54.261 E(VDW )=2023.029 E(ELEC)=-27728.621 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=78.399 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21833.294 grad(E)=0.581 E(BOND)=696.005 E(ANGL)=230.826 | | E(DIHE)=2808.492 E(IMPR)=54.244 E(VDW )=2024.519 E(ELEC)=-27731.564 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=78.457 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21833.363 grad(E)=0.746 E(BOND)=696.144 E(ANGL)=231.011 | | E(DIHE)=2808.432 E(IMPR)=54.386 E(VDW )=2025.032 E(ELEC)=-27732.562 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=78.478 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21834.114 grad(E)=0.913 E(BOND)=696.364 E(ANGL)=231.630 | | E(DIHE)=2808.295 E(IMPR)=54.502 E(VDW )=2027.104 E(ELEC)=-27736.151 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=78.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21834.187 grad(E)=0.683 E(BOND)=696.274 E(ANGL)=231.462 | | E(DIHE)=2808.325 E(IMPR)=54.306 E(VDW )=2026.625 E(ELEC)=-27735.330 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=78.487 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.158 grad(E)=0.440 E(BOND)=696.043 E(ANGL)=231.480 | | E(DIHE)=2808.332 E(IMPR)=53.950 E(VDW )=2027.989 E(ELEC)=-27737.051 | | E(HARM)=0.000 E(CDIH)=5.647 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21835.350 grad(E)=0.575 E(BOND)=696.022 E(ANGL)=231.581 | | E(DIHE)=2808.340 E(IMPR)=53.924 E(VDW )=2028.933 E(ELEC)=-27738.222 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=78.434 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21836.283 grad(E)=0.553 E(BOND)=695.893 E(ANGL)=231.345 | | E(DIHE)=2808.283 E(IMPR)=53.735 E(VDW )=2030.463 E(ELEC)=-27740.058 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=78.369 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21836.300 grad(E)=0.632 E(BOND)=695.909 E(ANGL)=231.330 | | E(DIHE)=2808.276 E(IMPR)=53.768 E(VDW )=2030.701 E(ELEC)=-27740.339 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=78.359 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21836.878 grad(E)=0.936 E(BOND)=696.286 E(ANGL)=231.340 | | E(DIHE)=2808.264 E(IMPR)=54.053 E(VDW )=2032.420 E(ELEC)=-27743.227 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=78.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21836.983 grad(E)=0.648 E(BOND)=696.134 E(ANGL)=231.308 | | E(DIHE)=2808.267 E(IMPR)=53.789 E(VDW )=2031.932 E(ELEC)=-27742.416 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=78.314 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.865 grad(E)=0.428 E(BOND)=696.616 E(ANGL)=231.508 | | E(DIHE)=2808.324 E(IMPR)=53.633 E(VDW )=2033.165 E(ELEC)=-27745.044 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=78.286 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21837.948 grad(E)=0.542 E(BOND)=696.894 E(ANGL)=231.644 | | E(DIHE)=2808.350 E(IMPR)=53.702 E(VDW )=2033.680 E(ELEC)=-27746.126 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=78.275 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21838.796 grad(E)=0.541 E(BOND)=697.239 E(ANGL)=231.532 | | E(DIHE)=2808.366 E(IMPR)=53.885 E(VDW )=2034.880 E(ELEC)=-27748.627 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=78.260 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21838.855 grad(E)=0.703 E(BOND)=697.424 E(ANGL)=231.533 | | E(DIHE)=2808.375 E(IMPR)=54.061 E(VDW )=2035.299 E(ELEC)=-27749.489 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=78.256 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.369 grad(E)=0.884 E(BOND)=697.933 E(ANGL)=231.188 | | E(DIHE)=2808.419 E(IMPR)=54.467 E(VDW )=2036.930 E(ELEC)=-27752.294 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=78.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21839.488 grad(E)=0.578 E(BOND)=697.734 E(ANGL)=231.264 | | E(DIHE)=2808.405 E(IMPR)=54.151 E(VDW )=2036.432 E(ELEC)=-27751.446 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=78.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-21840.162 grad(E)=0.407 E(BOND)=697.712 E(ANGL)=230.943 | | E(DIHE)=2808.418 E(IMPR)=54.110 E(VDW )=2037.190 E(ELEC)=-27752.479 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=78.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-21840.489 grad(E)=0.554 E(BOND)=697.870 E(ANGL)=230.633 | | E(DIHE)=2808.446 E(IMPR)=54.280 E(VDW )=2038.215 E(ELEC)=-27753.853 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=78.164 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21841.193 grad(E)=0.766 E(BOND)=698.137 E(ANGL)=230.733 | | E(DIHE)=2808.350 E(IMPR)=54.584 E(VDW )=2039.887 E(ELEC)=-27756.695 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=78.121 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21841.234 grad(E)=0.610 E(BOND)=698.047 E(ANGL)=230.691 | | E(DIHE)=2808.366 E(IMPR)=54.421 E(VDW )=2039.564 E(ELEC)=-27756.154 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=78.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21841.979 grad(E)=0.575 E(BOND)=698.233 E(ANGL)=231.114 | | E(DIHE)=2808.314 E(IMPR)=54.367 E(VDW )=2040.917 E(ELEC)=-27758.707 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=78.118 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21841.979 grad(E)=0.575 E(BOND)=698.233 E(ANGL)=231.114 | | E(DIHE)=2808.314 E(IMPR)=54.367 E(VDW )=2040.917 E(ELEC)=-27758.706 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=78.118 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.757 grad(E)=0.491 E(BOND)=698.263 E(ANGL)=231.447 | | E(DIHE)=2808.313 E(IMPR)=54.197 E(VDW )=2042.039 E(ELEC)=-27760.813 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=78.127 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21842.780 grad(E)=0.581 E(BOND)=698.305 E(ANGL)=231.538 | | E(DIHE)=2808.315 E(IMPR)=54.234 E(VDW )=2042.275 E(ELEC)=-27761.249 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=78.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21843.368 grad(E)=0.763 E(BOND)=697.979 E(ANGL)=231.512 | | E(DIHE)=2808.250 E(IMPR)=54.468 E(VDW )=2043.577 E(ELEC)=-27762.991 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=78.153 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21843.413 grad(E)=0.590 E(BOND)=698.014 E(ANGL)=231.498 | | E(DIHE)=2808.263 E(IMPR)=54.310 E(VDW )=2043.301 E(ELEC)=-27762.627 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=78.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.154 grad(E)=0.437 E(BOND)=697.569 E(ANGL)=231.283 | | E(DIHE)=2808.198 E(IMPR)=54.175 E(VDW )=2044.365 E(ELEC)=-27763.596 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=78.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.176 grad(E)=0.513 E(BOND)=697.512 E(ANGL)=231.261 | | E(DIHE)=2808.187 E(IMPR)=54.214 E(VDW )=2044.585 E(ELEC)=-27763.793 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=78.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.809 grad(E)=0.576 E(BOND)=697.325 E(ANGL)=231.165 | | E(DIHE)=2808.113 E(IMPR)=54.279 E(VDW )=2045.566 E(ELEC)=-27765.157 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=78.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.816 grad(E)=0.639 E(BOND)=697.319 E(ANGL)=231.164 | | E(DIHE)=2808.105 E(IMPR)=54.325 E(VDW )=2045.680 E(ELEC)=-27765.313 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=78.236 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.378 grad(E)=0.552 E(BOND)=697.577 E(ANGL)=231.224 | | E(DIHE)=2808.029 E(IMPR)=54.345 E(VDW )=2046.790 E(ELEC)=-27767.310 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=78.291 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21845.386 grad(E)=0.487 E(BOND)=697.535 E(ANGL)=231.208 | | E(DIHE)=2808.037 E(IMPR)=54.298 E(VDW )=2046.668 E(ELEC)=-27767.094 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=78.285 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.916 grad(E)=0.349 E(BOND)=697.753 E(ANGL)=231.169 | | E(DIHE)=2808.038 E(IMPR)=54.165 E(VDW )=2047.284 E(ELEC)=-27768.309 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=78.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.212 grad(E)=0.475 E(BOND)=698.255 E(ANGL)=231.229 | | E(DIHE)=2808.045 E(IMPR)=54.135 E(VDW )=2048.216 E(ELEC)=-27770.120 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=78.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-21846.750 grad(E)=0.816 E(BOND)=698.342 E(ANGL)=231.122 | | E(DIHE)=2808.005 E(IMPR)=54.266 E(VDW )=2049.497 E(ELEC)=-27771.975 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=78.322 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.809 grad(E)=0.610 E(BOND)=698.279 E(ANGL)=231.120 | | E(DIHE)=2808.014 E(IMPR)=54.123 E(VDW )=2049.187 E(ELEC)=-27771.532 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=78.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.345 grad(E)=0.563 E(BOND)=698.304 E(ANGL)=231.065 | | E(DIHE)=2808.001 E(IMPR)=53.876 E(VDW )=2050.168 E(ELEC)=-27772.728 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=78.312 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.351 grad(E)=0.507 E(BOND)=698.290 E(ANGL)=231.064 | | E(DIHE)=2808.002 E(IMPR)=53.864 E(VDW )=2050.076 E(ELEC)=-27772.617 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=78.313 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.893 grad(E)=0.360 E(BOND)=698.310 E(ANGL)=230.977 | | E(DIHE)=2808.003 E(IMPR)=53.656 E(VDW )=2050.704 E(ELEC)=-27773.514 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=78.314 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21848.036 grad(E)=0.506 E(BOND)=698.408 E(ANGL)=230.956 | | E(DIHE)=2808.008 E(IMPR)=53.645 E(VDW )=2051.239 E(ELEC)=-27774.266 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=78.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21848.585 grad(E)=0.681 E(BOND)=698.897 E(ANGL)=230.920 | | E(DIHE)=2808.044 E(IMPR)=53.787 E(VDW )=2052.320 E(ELEC)=-27776.572 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=78.351 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21848.608 grad(E)=0.562 E(BOND)=698.790 E(ANGL)=230.909 | | E(DIHE)=2808.037 E(IMPR)=53.697 E(VDW )=2052.139 E(ELEC)=-27776.191 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=78.345 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.128 grad(E)=0.525 E(BOND)=699.148 E(ANGL)=231.012 | | E(DIHE)=2808.072 E(IMPR)=53.684 E(VDW )=2052.965 E(ELEC)=-27778.058 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=78.377 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21849.132 grad(E)=0.480 E(BOND)=699.109 E(ANGL)=230.998 | | E(DIHE)=2808.069 E(IMPR)=53.655 E(VDW )=2052.897 E(ELEC)=-27777.905 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=78.374 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.689 grad(E)=0.348 E(BOND)=699.023 E(ANGL)=230.935 | | E(DIHE)=2808.045 E(IMPR)=53.600 E(VDW )=2053.373 E(ELEC)=-27778.710 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=78.379 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.832 grad(E)=0.497 E(BOND)=699.049 E(ANGL)=230.950 | | E(DIHE)=2808.028 E(IMPR)=53.687 E(VDW )=2053.773 E(ELEC)=-27779.372 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=78.384 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21850.282 grad(E)=0.728 E(BOND)=698.794 E(ANGL)=230.734 | | E(DIHE)=2807.987 E(IMPR)=53.923 E(VDW )=2054.502 E(ELEC)=-27780.249 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=78.345 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21850.348 grad(E)=0.520 E(BOND)=698.827 E(ANGL)=230.769 | | E(DIHE)=2807.997 E(IMPR)=53.739 E(VDW )=2054.307 E(ELEC)=-27780.020 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=78.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.971 grad(E)=0.373 E(BOND)=698.629 E(ANGL)=230.570 | | E(DIHE)=2808.041 E(IMPR)=53.528 E(VDW )=2054.832 E(ELEC)=-27780.556 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=78.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21850.998 grad(E)=0.450 E(BOND)=698.618 E(ANGL)=230.545 | | E(DIHE)=2808.054 E(IMPR)=53.533 E(VDW )=2054.972 E(ELEC)=-27780.694 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=78.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21851.539 grad(E)=0.488 E(BOND)=698.597 E(ANGL)=230.621 | | E(DIHE)=2808.057 E(IMPR)=53.532 E(VDW )=2055.455 E(ELEC)=-27781.684 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=78.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.546 grad(E)=0.546 E(BOND)=698.609 E(ANGL)=230.640 | | E(DIHE)=2808.058 E(IMPR)=53.567 E(VDW )=2055.517 E(ELEC)=-27781.807 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=78.188 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.928 grad(E)=0.640 E(BOND)=698.685 E(ANGL)=230.829 | | E(DIHE)=2808.062 E(IMPR)=53.624 E(VDW )=2056.040 E(ELEC)=-27782.927 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=78.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.966 grad(E)=0.474 E(BOND)=698.645 E(ANGL)=230.770 | | E(DIHE)=2808.061 E(IMPR)=53.525 E(VDW )=2055.916 E(ELEC)=-27782.668 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=78.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.415 grad(E)=0.320 E(BOND)=698.543 E(ANGL)=230.702 | | E(DIHE)=2808.046 E(IMPR)=53.457 E(VDW )=2056.193 E(ELEC)=-27783.081 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=78.083 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21852.509 grad(E)=0.430 E(BOND)=698.528 E(ANGL)=230.691 | | E(DIHE)=2808.038 E(IMPR)=53.528 E(VDW )=2056.394 E(ELEC)=-27783.372 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=78.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21852.984 grad(E)=0.488 E(BOND)=698.351 E(ANGL)=230.397 | | E(DIHE)=2807.893 E(IMPR)=53.716 E(VDW )=2056.646 E(ELEC)=-27783.616 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=78.018 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21852.986 grad(E)=0.522 E(BOND)=698.346 E(ANGL)=230.381 | | E(DIHE)=2807.882 E(IMPR)=53.746 E(VDW )=2056.664 E(ELEC)=-27783.633 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=78.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.387 grad(E)=0.496 E(BOND)=698.436 E(ANGL)=230.242 | | E(DIHE)=2807.754 E(IMPR)=53.813 E(VDW )=2056.874 E(ELEC)=-27784.108 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=77.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21853.398 grad(E)=0.421 E(BOND)=698.411 E(ANGL)=230.254 | | E(DIHE)=2807.771 E(IMPR)=53.760 E(VDW )=2056.845 E(ELEC)=-27784.043 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=77.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.819 grad(E)=0.297 E(BOND)=698.550 E(ANGL)=230.305 | | E(DIHE)=2807.734 E(IMPR)=53.715 E(VDW )=2056.899 E(ELEC)=-27784.648 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=78.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.028 grad(E)=0.402 E(BOND)=698.873 E(ANGL)=230.465 | | E(DIHE)=2807.687 E(IMPR)=53.772 E(VDW )=2056.980 E(ELEC)=-27785.463 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=78.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-21854.508 grad(E)=0.613 E(BOND)=699.109 E(ANGL)=230.638 | | E(DIHE)=2807.705 E(IMPR)=53.766 E(VDW )=2057.038 E(ELEC)=-27786.568 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=78.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21854.522 grad(E)=0.522 E(BOND)=699.054 E(ANGL)=230.600 | | E(DIHE)=2807.702 E(IMPR)=53.722 E(VDW )=2057.028 E(ELEC)=-27786.410 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=78.118 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.864 grad(E)=0.603 E(BOND)=699.158 E(ANGL)=230.592 | | E(DIHE)=2807.718 E(IMPR)=53.685 E(VDW )=2057.013 E(ELEC)=-27786.939 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=78.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.899 grad(E)=0.445 E(BOND)=699.112 E(ANGL)=230.580 | | E(DIHE)=2807.714 E(IMPR)=53.616 E(VDW )=2057.015 E(ELEC)=-27786.816 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=78.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.293 grad(E)=0.319 E(BOND)=699.006 E(ANGL)=230.408 | | E(DIHE)=2807.723 E(IMPR)=53.538 E(VDW )=2056.950 E(ELEC)=-27786.840 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=78.254 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.384 grad(E)=0.448 E(BOND)=698.975 E(ANGL)=230.310 | | E(DIHE)=2807.731 E(IMPR)=53.595 E(VDW )=2056.904 E(ELEC)=-27786.856 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=78.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21855.789 grad(E)=0.552 E(BOND)=698.897 E(ANGL)=230.156 | | E(DIHE)=2807.757 E(IMPR)=53.735 E(VDW )=2056.733 E(ELEC)=-27787.068 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=78.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.800 grad(E)=0.470 E(BOND)=698.894 E(ANGL)=230.169 | | E(DIHE)=2807.753 E(IMPR)=53.672 E(VDW )=2056.756 E(ELEC)=-27787.038 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=78.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.231 grad(E)=0.410 E(BOND)=698.898 E(ANGL)=230.140 | | E(DIHE)=2807.805 E(IMPR)=53.696 E(VDW )=2056.689 E(ELEC)=-27787.476 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=78.429 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.232 grad(E)=0.424 E(BOND)=698.901 E(ANGL)=230.141 | | E(DIHE)=2807.807 E(IMPR)=53.706 E(VDW )=2056.687 E(ELEC)=-27787.492 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=78.431 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.643 grad(E)=0.368 E(BOND)=698.877 E(ANGL)=230.219 | | E(DIHE)=2807.846 E(IMPR)=53.658 E(VDW )=2056.719 E(ELEC)=-27787.986 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=78.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.656 grad(E)=0.436 E(BOND)=698.891 E(ANGL)=230.247 | | E(DIHE)=2807.855 E(IMPR)=53.688 E(VDW )=2056.727 E(ELEC)=-27788.088 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=78.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.988 grad(E)=0.506 E(BOND)=698.763 E(ANGL)=230.208 | | E(DIHE)=2807.860 E(IMPR)=53.836 E(VDW )=2056.770 E(ELEC)=-27788.417 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=78.443 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21857.004 grad(E)=0.408 E(BOND)=698.772 E(ANGL)=230.205 | | E(DIHE)=2807.858 E(IMPR)=53.760 E(VDW )=2056.762 E(ELEC)=-27788.359 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=78.446 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.412 grad(E)=0.297 E(BOND)=698.484 E(ANGL)=230.021 | | E(DIHE)=2807.878 E(IMPR)=53.688 E(VDW )=2056.801 E(ELEC)=-27788.230 | | E(HARM)=0.000 E(CDIH)=5.545 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21857.465 grad(E)=0.397 E(BOND)=698.382 E(ANGL)=229.959 | | E(DIHE)=2807.889 E(IMPR)=53.723 E(VDW )=2056.825 E(ELEC)=-27788.163 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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 | ------------------------------------------------------------------------------- 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= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.952 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.258 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.218 E(NOE)= 2.380 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.400 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.230 E(NOE)= 2.647 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.581 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.957 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.157 E(NOE)= 1.232 ========== 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)= 0.742 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.952 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.963 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.220 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.644 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.195 E(NOE)= 1.908 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.184 E(NOE)= 1.695 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.942 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.182 E(NOE)= 1.662 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.312 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.092 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.886 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.176 E(NOE)= 1.548 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.258 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.218 E(NOE)= 2.380 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.651 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.988 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.440 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.514 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.620 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.361 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.151 E(NOE)= 1.140 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.435 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.195 E(NOE)= 1.905 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.400 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.230 E(NOE)= 2.647 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.973 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.581 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.436 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.233 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.133 E(NOE)= 0.887 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 $RMS_NOE set to 0.326774E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.428 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.572 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.701 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.701340 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 N | 31 CA ) 1.407 1.458 -0.051 0.651 250.000 ( 72 C | 73 N ) 1.278 1.329 -0.051 0.646 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.721 250.000 ( 111 N | 111 CA ) 1.402 1.458 -0.056 0.772 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187548E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 101.713 108.051 -6.337 0.612 50.000 ( 4 HA | 4 CA | 4 C ) 102.849 108.991 -6.143 0.575 50.000 ( 5 N | 5 CA | 5 C ) 104.510 111.140 -6.629 3.347 250.000 ( 4 C | 5 N | 5 CA ) 126.927 121.654 5.273 2.117 250.000 ( 25 HN | 25 N | 25 CA ) 113.214 119.237 -6.023 0.552 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.148 109.283 -5.135 0.402 50.000 ( 31 HN | 31 N | 31 CA ) 113.671 119.237 -5.566 0.472 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.126 109.283 -6.157 0.577 50.000 ( 38 HN | 38 N | 38 CA ) 113.227 119.237 -6.010 0.550 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.280 108.724 -7.443 0.844 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.290 108.724 5.566 0.472 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.323 108.693 5.630 0.483 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.333 108.128 -5.795 0.511 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.936 120.002 -5.066 0.391 50.000 ( 80 HN | 80 N | 80 CA ) 113.810 119.237 -5.427 0.449 50.000 ( 94 CA | 94 CB | 94 HB ) 103.100 108.278 -5.178 0.408 50.000 ( 97 HN | 97 N | 97 CA ) 114.083 119.237 -5.153 0.404 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.962 109.283 -5.321 0.431 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.202 109.283 -7.081 0.764 50.000 ( 123 CB | 123 CG | 123 HG ) 102.137 109.249 -7.112 0.770 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.036 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03604 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.863 180.000 -5.137 0.804 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 171.733 180.000 8.267 2.082 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -173.798 180.000 -6.202 1.172 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.921 180.000 -6.079 1.126 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.476 180.000 7.524 1.725 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.667 180.000 -6.333 1.222 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.374 180.000 5.626 0.964 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.267 180.000 -6.733 1.381 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.566 180.000 -5.434 0.899 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.514 180.000 -6.486 1.282 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.922 180.000 5.078 0.785 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.142 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14208 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5956 SELRPN: 1960 atoms have been selected out of 5956 SELRPN: 1960 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11988 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22012.168 grad(E)=2.482 E(BOND)=698.382 E(ANGL)=126.928 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.825 E(ELEC)=-27788.163 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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 787985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3456 ----------------------- | Etotal =-1591.729 grad(E)=95.780 E(BOND)=9215.674 E(ANGL)=11699.649 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2549.335 E(ELEC)=-27950.248 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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 787830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22012.290 grad(E)=2.487 E(BOND)=698.747 E(ANGL)=127.111 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.735 E(ELEC)=-27788.743 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 0.0004 ----------------------- | Etotal =-22012.488 grad(E)=2.483 E(BOND)=698.885 E(ANGL)=127.014 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.645 E(ELEC)=-27788.892 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-22012.615 grad(E)=2.490 E(BOND)=699.233 E(ANGL)=126.923 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.508 E(ELEC)=-27789.140 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22013.151 grad(E)=2.485 E(BOND)=699.221 E(ANGL)=126.890 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.337 E(ELEC)=-27789.460 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-22013.532 grad(E)=2.488 E(BOND)=699.575 E(ANGL)=126.897 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2056.149 E(ELEC)=-27790.014 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22013.396 grad(E)=2.555 E(BOND)=699.257 E(ANGL)=127.960 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2055.648 E(ELEC)=-27790.120 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-22013.882 grad(E)=2.492 E(BOND)=699.244 E(ANGL)=127.192 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2055.888 E(ELEC)=-27790.066 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22014.052 grad(E)=2.488 E(BOND)=698.552 E(ANGL)=126.897 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2055.476 E(ELEC)=-27788.838 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-22014.113 grad(E)=2.481 E(BOND)=698.732 E(ANGL)=126.939 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2055.611 E(ELEC)=-27789.255 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22014.202 grad(E)=2.481 E(BOND)=698.641 E(ANGL)=126.935 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2055.483 E(ELEC)=-27789.121 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-22014.772 grad(E)=2.485 E(BOND)=697.965 E(ANGL)=126.920 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2054.378 E(ELEC)=-27787.896 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 14 ------ stepsize= 0.0031 ----------------------- | Etotal =-22014.936 grad(E)=2.498 E(BOND)=697.579 E(ANGL)=126.944 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2053.454 E(ELEC)=-27786.775 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-22015.122 grad(E)=2.533 E(BOND)=698.556 E(ANGL)=127.820 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2051.579 E(ELEC)=-27786.938 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-22015.401 grad(E)=2.493 E(BOND)=698.000 E(ANGL)=127.261 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2052.358 E(ELEC)=-27786.881 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22015.589 grad(E)=2.486 E(BOND)=698.311 E(ANGL)=126.838 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2051.577 E(ELEC)=-27786.175 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 18 ------ stepsize= -0.0002 ----------------------- | Etotal =-22015.628 grad(E)=2.481 E(BOND)=698.166 E(ANGL)=126.928 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2051.800 E(ELEC)=-27786.383 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-22015.698 grad(E)=2.481 E(BOND)=698.377 E(ANGL)=126.906 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2051.708 E(ELEC)=-27786.551 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 20 ------ stepsize= 0.0034 ----------------------- | Etotal =-22016.104 grad(E)=2.487 E(BOND)=700.414 E(ANGL)=126.768 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2050.910 E(ELEC)=-27788.057 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 21 ------ stepsize= 0.0017 ----------------------- | Etotal =-22016.155 grad(E)=2.496 E(BOND)=701.531 E(ANGL)=126.737 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2050.527 E(ELEC)=-27788.812 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-22016.334 grad(E)=2.516 E(BOND)=703.192 E(ANGL)=126.879 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2049.349 E(ELEC)=-27789.614 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-22016.473 grad(E)=2.490 E(BOND)=702.477 E(ANGL)=126.687 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2049.801 E(ELEC)=-27789.298 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22016.800 grad(E)=2.484 E(BOND)=701.103 E(ANGL)=126.674 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2049.181 E(ELEC)=-27787.619 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22016.982 grad(E)=2.485 E(BOND)=699.265 E(ANGL)=126.707 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2048.296 E(ELEC)=-27785.111 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-22017.041 grad(E)=2.491 E(BOND)=697.125 E(ANGL)=127.416 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2047.313 E(ELEC)=-27782.756 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-22017.134 grad(E)=2.482 E(BOND)=697.981 E(ANGL)=127.074 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2047.739 E(ELEC)=-27783.790 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22017.241 grad(E)=2.482 E(BOND)=697.408 E(ANGL)=126.914 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2047.303 E(ELEC)=-27782.727 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-22017.267 grad(E)=2.487 E(BOND)=696.973 E(ANGL)=126.817 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2046.956 E(ELEC)=-27781.875 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-22017.487 grad(E)=2.484 E(BOND)=696.986 E(ANGL)=126.900 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2046.182 E(ELEC)=-27781.416 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-22017.645 grad(E)=2.492 E(BOND)=697.121 E(ANGL)=127.142 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2044.793 E(ELEC)=-27780.562 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22018.140 grad(E)=2.481 E(BOND)=697.314 E(ANGL)=127.107 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2042.800 E(ELEC)=-27779.223 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22018.192 grad(E)=2.480 E(BOND)=697.507 E(ANGL)=127.114 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2041.939 E(ELEC)=-27778.612 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-22018.255 grad(E)=2.485 E(BOND)=697.375 E(ANGL)=126.395 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2041.663 E(ELEC)=-27777.549 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-22018.256 grad(E)=2.484 E(BOND)=697.388 E(ANGL)=126.466 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2041.692 E(ELEC)=-27777.663 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-22018.374 grad(E)=2.482 E(BOND)=698.198 E(ANGL)=126.457 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2041.508 E(ELEC)=-27778.397 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 37 ------ stepsize= 0.0017 ----------------------- | Etotal =-22018.688 grad(E)=2.486 E(BOND)=703.148 E(ANGL)=126.464 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2040.482 E(ELEC)=-27782.642 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-22019.056 grad(E)=2.487 E(BOND)=701.452 E(ANGL)=127.021 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2039.361 E(ELEC)=-27780.750 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-22019.065 grad(E)=2.485 E(BOND)=701.633 E(ANGL)=126.941 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2039.500 E(ELEC)=-27781.000 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-22018.960 grad(E)=2.517 E(BOND)=694.071 E(ANGL)=125.929 | | E(DIHE)=2807.889 E(IMPR)=2.050 E(VDW )=2038.577 E(ELEC)=-27771.398 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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 | ------------------------------------------------------------------------------- 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 5956 X-PLOR> vector do (refx=x) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 787954 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 =-24265.376 grad(E)=2.277 E(BOND)=701.633 E(ANGL)=126.941 | | E(DIHE)=561.578 E(IMPR)=2.050 E(VDW )=2039.500 E(ELEC)=-27781.000 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.377 | | 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= 0.0001 ----------------------- | Etotal =-24274.521 grad(E)=1.929 E(BOND)=697.604 E(ANGL)=127.392 | | E(DIHE)=561.805 E(IMPR)=2.152 E(VDW )=2037.711 E(ELEC)=-27784.081 | | E(HARM)=0.010 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=78.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24295.420 grad(E)=2.290 E(BOND)=692.364 E(ANGL)=135.331 | | E(DIHE)=563.051 E(IMPR)=2.842 E(VDW )=2029.415 E(ELEC)=-27799.027 | | E(HARM)=0.352 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=77.726 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24325.936 grad(E)=1.788 E(BOND)=686.564 E(ANGL)=153.707 | | E(DIHE)=563.381 E(IMPR)=4.853 E(VDW )=2019.227 E(ELEC)=-27830.075 | | E(HARM)=1.556 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=72.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24325.987 grad(E)=1.873 E(BOND)=687.171 E(ANGL)=154.755 | | E(DIHE)=563.399 E(IMPR)=4.962 E(VDW )=2018.828 E(ELEC)=-27831.394 | | E(HARM)=1.630 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=71.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24351.982 grad(E)=1.582 E(BOND)=682.568 E(ANGL)=159.526 | | E(DIHE)=564.461 E(IMPR)=7.726 E(VDW )=2007.088 E(ELEC)=-27846.571 | | E(HARM)=3.182 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=67.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24355.789 grad(E)=2.177 E(BOND)=686.125 E(ANGL)=164.821 | | E(DIHE)=565.140 E(IMPR)=9.687 E(VDW )=2001.073 E(ELEC)=-27855.069 | | E(HARM)=4.422 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=65.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24368.605 grad(E)=2.428 E(BOND)=699.407 E(ANGL)=175.608 | | E(DIHE)=566.258 E(IMPR)=16.325 E(VDW )=1982.744 E(ELEC)=-27884.054 | | E(HARM)=8.840 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=62.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24374.877 grad(E)=1.447 E(BOND)=686.908 E(ANGL)=169.948 | | E(DIHE)=565.820 E(IMPR)=13.667 E(VDW )=1989.008 E(ELEC)=-27873.571 | | E(HARM)=6.975 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=63.372 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24387.284 grad(E)=1.100 E(BOND)=683.242 E(ANGL)=170.912 | | E(DIHE)=566.202 E(IMPR)=15.467 E(VDW )=1985.314 E(ELEC)=-27881.414 | | E(HARM)=8.193 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=62.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24389.421 grad(E)=1.529 E(BOND)=684.491 E(ANGL)=172.794 | | E(DIHE)=566.454 E(IMPR)=16.671 E(VDW )=1983.165 E(ELEC)=-27886.287 | | E(HARM)=9.064 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=62.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24399.849 grad(E)=1.731 E(BOND)=689.120 E(ANGL)=178.775 | | E(DIHE)=567.027 E(IMPR)=21.826 E(VDW )=1977.985 E(ELEC)=-27910.706 | | E(HARM)=12.842 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=59.684 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24400.791 grad(E)=1.312 E(BOND)=686.305 E(ANGL)=176.538 | | E(DIHE)=566.885 E(IMPR)=20.596 E(VDW )=1979.027 E(ELEC)=-27905.259 | | E(HARM)=11.904 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=60.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24410.992 grad(E)=1.058 E(BOND)=684.852 E(ANGL)=179.896 | | E(DIHE)=567.548 E(IMPR)=24.812 E(VDW )=1975.532 E(ELEC)=-27920.744 | | E(HARM)=15.359 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=58.779 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24411.662 grad(E)=1.289 E(BOND)=685.623 E(ANGL)=181.744 | | E(DIHE)=567.780 E(IMPR)=26.314 E(VDW )=1974.533 E(ELEC)=-27925.876 | | E(HARM)=16.637 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=58.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24420.466 grad(E)=1.419 E(BOND)=680.610 E(ANGL)=186.715 | | E(DIHE)=568.504 E(IMPR)=30.049 E(VDW )=1973.678 E(ELEC)=-27941.643 | | E(HARM)=20.712 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=57.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24420.791 grad(E)=1.179 E(BOND)=680.407 E(ANGL)=185.593 | | E(DIHE)=568.383 E(IMPR)=29.428 E(VDW )=1973.757 E(ELEC)=-27939.147 | | E(HARM)=20.013 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=58.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24428.898 grad(E)=1.007 E(BOND)=677.260 E(ANGL)=189.265 | | E(DIHE)=568.610 E(IMPR)=30.595 E(VDW )=1974.309 E(ELEC)=-27951.818 | | E(HARM)=22.184 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=58.571 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24428.945 grad(E)=1.085 E(BOND)=677.389 E(ANGL)=189.690 | | E(DIHE)=568.630 E(IMPR)=30.697 E(VDW )=1974.371 E(ELEC)=-27952.851 | | E(HARM)=22.377 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=58.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24435.890 grad(E)=1.082 E(BOND)=676.735 E(ANGL)=190.031 | | E(DIHE)=569.135 E(IMPR)=32.220 E(VDW )=1972.797 E(ELEC)=-27962.854 | | E(HARM)=25.250 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=58.737 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24435.898 grad(E)=1.118 E(BOND)=676.864 E(ANGL)=190.091 | | E(DIHE)=569.154 E(IMPR)=32.275 E(VDW )=1972.749 E(ELEC)=-27963.201 | | E(HARM)=25.357 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=58.742 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24443.338 grad(E)=0.940 E(BOND)=678.051 E(ANGL)=189.018 | | E(DIHE)=569.444 E(IMPR)=34.214 E(VDW )=1970.118 E(ELEC)=-27973.725 | | E(HARM)=29.156 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=58.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24443.367 grad(E)=0.997 E(BOND)=678.381 E(ANGL)=189.067 | | E(DIHE)=569.464 E(IMPR)=34.349 E(VDW )=1969.962 E(ELEC)=-27974.419 | | E(HARM)=29.427 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=58.291 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24450.204 grad(E)=0.995 E(BOND)=678.763 E(ANGL)=189.568 | | E(DIHE)=569.653 E(IMPR)=34.648 E(VDW )=1967.612 E(ELEC)=-27982.833 | | E(HARM)=31.946 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=58.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24450.284 grad(E)=1.111 E(BOND)=679.275 E(ANGL)=189.805 | | E(DIHE)=569.678 E(IMPR)=34.693 E(VDW )=1967.355 E(ELEC)=-27983.847 | | E(HARM)=32.276 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=58.582 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24456.463 grad(E)=0.998 E(BOND)=678.971 E(ANGL)=192.263 | | E(DIHE)=570.248 E(IMPR)=34.480 E(VDW )=1964.940 E(ELEC)=-27993.431 | | E(HARM)=35.116 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=59.251 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24456.538 grad(E)=0.891 E(BOND)=678.573 E(ANGL)=191.862 | | E(DIHE)=570.190 E(IMPR)=34.492 E(VDW )=1965.153 E(ELEC)=-27992.488 | | E(HARM)=34.813 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=59.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24461.167 grad(E)=0.754 E(BOND)=677.749 E(ANGL)=193.419 | | E(DIHE)=570.529 E(IMPR)=34.988 E(VDW )=1963.829 E(ELEC)=-27999.632 | | E(HARM)=37.114 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=59.254 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24461.425 grad(E)=0.919 E(BOND)=678.167 E(ANGL)=194.140 | | E(DIHE)=570.633 E(IMPR)=35.151 E(VDW )=1963.470 E(ELEC)=-28001.768 | | E(HARM)=37.842 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=59.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24465.032 grad(E)=0.939 E(BOND)=676.464 E(ANGL)=197.650 | | E(DIHE)=571.447 E(IMPR)=36.753 E(VDW )=1961.171 E(ELEC)=-28010.936 | | E(HARM)=41.760 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=58.890 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24465.319 grad(E)=0.732 E(BOND)=676.169 E(ANGL)=196.674 | | E(DIHE)=571.270 E(IMPR)=36.398 E(VDW )=1961.631 E(ELEC)=-28008.982 | | E(HARM)=40.890 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=58.966 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24468.757 grad(E)=0.587 E(BOND)=675.009 E(ANGL)=198.822 | | E(DIHE)=571.664 E(IMPR)=37.059 E(VDW )=1960.801 E(ELEC)=-28014.970 | | E(HARM)=42.659 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=58.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-24469.250 grad(E)=0.807 E(BOND)=675.189 E(ANGL)=200.375 | | E(DIHE)=571.888 E(IMPR)=37.447 E(VDW )=1960.378 E(ELEC)=-28018.315 | | E(HARM)=43.692 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=58.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24471.840 grad(E)=0.966 E(BOND)=675.590 E(ANGL)=205.082 | | E(DIHE)=572.417 E(IMPR)=38.672 E(VDW )=1959.072 E(ELEC)=-28029.360 | | E(HARM)=46.713 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=57.917 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24472.195 grad(E)=0.704 E(BOND)=674.839 E(ANGL)=203.660 | | E(DIHE)=572.278 E(IMPR)=38.345 E(VDW )=1959.382 E(ELEC)=-28026.522 | | E(HARM)=45.910 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=58.049 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24474.914 grad(E)=0.576 E(BOND)=674.159 E(ANGL)=205.165 | | E(DIHE)=572.594 E(IMPR)=39.062 E(VDW )=1958.150 E(ELEC)=-28031.048 | | E(HARM)=47.556 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=57.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24475.112 grad(E)=0.715 E(BOND)=674.386 E(ANGL)=205.867 | | E(DIHE)=572.708 E(IMPR)=39.328 E(VDW )=1957.738 E(ELEC)=-28032.650 | | E(HARM)=48.162 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=57.554 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24477.750 grad(E)=0.742 E(BOND)=675.097 E(ANGL)=207.043 | | E(DIHE)=573.186 E(IMPR)=40.230 E(VDW )=1956.186 E(ELEC)=-28038.445 | | E(HARM)=50.308 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=56.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24477.774 grad(E)=0.682 E(BOND)=674.879 E(ANGL)=206.889 | | E(DIHE)=573.144 E(IMPR)=40.149 E(VDW )=1956.312 E(ELEC)=-28037.946 | | E(HARM)=50.116 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24480.388 grad(E)=0.630 E(BOND)=675.351 E(ANGL)=206.825 | | E(DIHE)=573.558 E(IMPR)=40.740 E(VDW )=1954.980 E(ELEC)=-28041.636 | | E(HARM)=51.710 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=56.517 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24532.099 grad(E)=0.632 E(BOND)=675.351 E(ANGL)=206.825 | | E(DIHE)=573.558 E(IMPR)=40.740 E(VDW )=1954.980 E(ELEC)=-28041.636 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=56.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-24523.146 grad(E)=2.499 E(BOND)=680.976 E(ANGL)=210.396 | | E(DIHE)=573.882 E(IMPR)=40.978 E(VDW )=1954.442 E(ELEC)=-28043.769 | | E(HARM)=0.093 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=57.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24533.421 grad(E)=0.472 E(BOND)=673.986 E(ANGL)=207.340 | | E(DIHE)=573.638 E(IMPR)=40.796 E(VDW )=1954.822 E(ELEC)=-28042.197 | | E(HARM)=0.006 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=56.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24534.571 grad(E)=0.353 E(BOND)=673.490 E(ANGL)=207.595 | | E(DIHE)=573.663 E(IMPR)=40.906 E(VDW )=1954.795 E(ELEC)=-28043.350 | | E(HARM)=0.019 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=56.742 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-24535.116 grad(E)=0.531 E(BOND)=673.430 E(ANGL)=208.164 | | E(DIHE)=573.697 E(IMPR)=41.056 E(VDW )=1954.773 E(ELEC)=-28044.857 | | E(HARM)=0.051 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=56.878 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24537.097 grad(E)=0.511 E(BOND)=672.790 E(ANGL)=208.115 | | E(DIHE)=573.833 E(IMPR)=41.370 E(VDW )=1954.300 E(ELEC)=-28046.612 | | E(HARM)=0.156 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=57.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24537.158 grad(E)=0.606 E(BOND)=672.876 E(ANGL)=208.186 | | E(DIHE)=573.863 E(IMPR)=41.439 E(VDW )=1954.209 E(ELEC)=-28046.980 | | E(HARM)=0.187 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=57.193 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24539.608 grad(E)=0.563 E(BOND)=672.340 E(ANGL)=208.042 | | E(DIHE)=573.977 E(IMPR)=41.818 E(VDW )=1952.883 E(ELEC)=-28048.320 | | E(HARM)=0.431 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=57.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24539.714 grad(E)=0.679 E(BOND)=672.472 E(ANGL)=208.130 | | E(DIHE)=574.007 E(IMPR)=41.920 E(VDW )=1952.566 E(ELEC)=-28048.658 | | E(HARM)=0.513 E(CDIH)=1.568 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24542.269 grad(E)=0.621 E(BOND)=673.403 E(ANGL)=208.025 | | E(DIHE)=574.084 E(IMPR)=42.609 E(VDW )=1950.835 E(ELEC)=-28052.063 | | E(HARM)=1.035 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=58.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24542.269 grad(E)=0.619 E(BOND)=673.396 E(ANGL)=208.024 | | E(DIHE)=574.083 E(IMPR)=42.607 E(VDW )=1950.839 E(ELEC)=-28052.054 | | E(HARM)=1.033 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=58.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24544.781 grad(E)=0.577 E(BOND)=674.619 E(ANGL)=208.255 | | E(DIHE)=574.362 E(IMPR)=43.349 E(VDW )=1949.661 E(ELEC)=-28056.334 | | E(HARM)=1.623 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=58.256 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24544.875 grad(E)=0.696 E(BOND)=675.205 E(ANGL)=208.407 | | E(DIHE)=574.428 E(IMPR)=43.529 E(VDW )=1949.397 E(ELEC)=-28057.342 | | E(HARM)=1.787 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=58.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24547.795 grad(E)=0.622 E(BOND)=675.594 E(ANGL)=209.945 | | E(DIHE)=574.764 E(IMPR)=44.651 E(VDW )=1948.426 E(ELEC)=-28063.807 | | E(HARM)=2.785 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=58.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24547.838 grad(E)=0.701 E(BOND)=675.865 E(ANGL)=210.229 | | E(DIHE)=574.811 E(IMPR)=44.810 E(VDW )=1948.302 E(ELEC)=-28064.700 | | E(HARM)=2.944 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=58.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24550.970 grad(E)=0.749 E(BOND)=675.242 E(ANGL)=212.694 | | E(DIHE)=575.228 E(IMPR)=46.232 E(VDW )=1947.837 E(ELEC)=-28072.646 | | E(HARM)=4.395 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=58.270 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24550.980 grad(E)=0.790 E(BOND)=675.301 E(ANGL)=212.871 | | E(DIHE)=575.252 E(IMPR)=46.316 E(VDW )=1947.815 E(ELEC)=-28073.103 | | E(HARM)=4.490 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=58.271 | | 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 788024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24554.151 grad(E)=0.598 E(BOND)=674.182 E(ANGL)=215.194 | | E(DIHE)=575.923 E(IMPR)=47.696 E(VDW )=1947.429 E(ELEC)=-28080.714 | | E(HARM)=6.357 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=58.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24554.153 grad(E)=0.612 E(BOND)=674.198 E(ANGL)=215.273 | | E(DIHE)=575.940 E(IMPR)=47.732 E(VDW )=1947.422 E(ELEC)=-28080.912 | | E(HARM)=6.410 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=58.025 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24556.237 grad(E)=0.558 E(BOND)=673.505 E(ANGL)=215.868 | | E(DIHE)=576.325 E(IMPR)=48.342 E(VDW )=1947.078 E(ELEC)=-28084.288 | | E(HARM)=7.646 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=57.614 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24556.250 grad(E)=0.603 E(BOND)=673.558 E(ANGL)=215.948 | | E(DIHE)=576.358 E(IMPR)=48.396 E(VDW )=1947.052 E(ELEC)=-28084.581 | | E(HARM)=7.760 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24558.451 grad(E)=0.537 E(BOND)=672.693 E(ANGL)=216.788 | | E(DIHE)=576.774 E(IMPR)=48.767 E(VDW )=1946.442 E(ELEC)=-28087.921 | | E(HARM)=9.149 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=57.152 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24558.465 grad(E)=0.580 E(BOND)=672.712 E(ANGL)=216.898 | | E(DIHE)=576.810 E(IMPR)=48.800 E(VDW )=1946.395 E(ELEC)=-28088.204 | | E(HARM)=9.275 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=57.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24560.205 grad(E)=0.672 E(BOND)=673.288 E(ANGL)=218.080 | | E(DIHE)=577.311 E(IMPR)=49.017 E(VDW )=1945.590 E(ELEC)=-28092.563 | | E(HARM)=10.746 E(CDIH)=1.594 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24560.242 grad(E)=0.585 E(BOND)=673.063 E(ANGL)=217.881 | | E(DIHE)=577.247 E(IMPR)=48.987 E(VDW )=1945.685 E(ELEC)=-28092.014 | | E(HARM)=10.552 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=56.778 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24562.078 grad(E)=0.481 E(BOND)=674.127 E(ANGL)=217.948 | | E(DIHE)=577.607 E(IMPR)=49.096 E(VDW )=1945.256 E(ELEC)=-28095.916 | | E(HARM)=11.832 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=56.288 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24562.080 grad(E)=0.494 E(BOND)=674.185 E(ANGL)=217.962 | | E(DIHE)=577.617 E(IMPR)=49.100 E(VDW )=1945.245 E(ELEC)=-28096.027 | | E(HARM)=11.871 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=56.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24563.283 grad(E)=0.529 E(BOND)=674.717 E(ANGL)=217.648 | | E(DIHE)=577.839 E(IMPR)=48.949 E(VDW )=1945.009 E(ELEC)=-28097.836 | | E(HARM)=12.789 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=56.008 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24563.291 grad(E)=0.489 E(BOND)=674.615 E(ANGL)=217.652 | | E(DIHE)=577.822 E(IMPR)=48.960 E(VDW )=1945.026 E(ELEC)=-28097.698 | | E(HARM)=12.716 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=56.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24564.714 grad(E)=0.361 E(BOND)=674.315 E(ANGL)=217.776 | | E(DIHE)=578.048 E(IMPR)=48.760 E(VDW )=1944.742 E(ELEC)=-28099.375 | | E(HARM)=13.504 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=56.088 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24564.772 grad(E)=0.432 E(BOND)=674.399 E(ANGL)=217.885 | | E(DIHE)=578.105 E(IMPR)=48.714 E(VDW )=1944.679 E(ELEC)=-28099.789 | | E(HARM)=13.709 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=56.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24565.653 grad(E)=0.519 E(BOND)=673.984 E(ANGL)=218.516 | | E(DIHE)=578.265 E(IMPR)=48.671 E(VDW )=1944.535 E(ELEC)=-28101.901 | | E(HARM)=14.420 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=56.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-24565.706 grad(E)=0.411 E(BOND)=673.921 E(ANGL)=218.351 | | E(DIHE)=578.233 E(IMPR)=48.677 E(VDW )=1944.559 E(ELEC)=-28101.494 | | E(HARM)=14.278 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=56.232 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24566.682 grad(E)=0.352 E(BOND)=673.034 E(ANGL)=218.995 | | E(DIHE)=578.348 E(IMPR)=48.705 E(VDW )=1944.357 E(ELEC)=-28102.681 | | E(HARM)=14.737 E(CDIH)=1.412 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24566.709 grad(E)=0.407 E(BOND)=672.950 E(ANGL)=219.156 | | E(DIHE)=578.371 E(IMPR)=48.713 E(VDW )=1944.322 E(ELEC)=-28102.909 | | E(HARM)=14.829 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=56.445 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24567.512 grad(E)=0.453 E(BOND)=672.187 E(ANGL)=219.672 | | E(DIHE)=578.514 E(IMPR)=48.986 E(VDW )=1943.772 E(ELEC)=-28104.273 | | E(HARM)=15.315 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=56.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24567.540 grad(E)=0.377 E(BOND)=672.206 E(ANGL)=219.561 | | E(DIHE)=578.491 E(IMPR)=48.942 E(VDW )=1943.855 E(ELEC)=-28104.060 | | E(HARM)=15.236 E(CDIH)=1.498 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24568.356 grad(E)=0.343 E(BOND)=672.474 E(ANGL)=219.285 | | E(DIHE)=578.594 E(IMPR)=49.302 E(VDW )=1943.262 E(ELEC)=-28105.223 | | E(HARM)=15.522 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=56.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24568.377 grad(E)=0.398 E(BOND)=672.598 E(ANGL)=219.265 | | E(DIHE)=578.614 E(IMPR)=49.372 E(VDW )=1943.152 E(ELEC)=-28105.444 | | E(HARM)=15.580 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=56.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24569.111 grad(E)=0.365 E(BOND)=673.677 E(ANGL)=218.874 | | E(DIHE)=578.815 E(IMPR)=49.899 E(VDW )=1942.390 E(ELEC)=-28107.108 | | E(HARM)=15.902 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=56.879 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76599 -19.89694 -18.82158 velocity [A/ps] : -0.01180 -0.01867 -0.01102 ang. mom. [amu A/ps] : 35162.46623 -82955.23774 -29795.67757 kin. ener. [Kcal/mol] : 0.21681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76599 -19.89694 -18.82158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22802.500 E(kin)=1782.514 temperature=100.403 | | Etotal =-24585.013 grad(E)=0.407 E(BOND)=673.677 E(ANGL)=218.874 | | E(DIHE)=578.815 E(IMPR)=49.899 E(VDW )=1942.390 E(ELEC)=-28107.108 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=56.879 | | 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 788274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20705.455 E(kin)=1461.678 temperature=82.332 | | Etotal =-22167.133 grad(E)=16.805 E(BOND)=1318.302 E(ANGL)=691.149 | | E(DIHE)=593.117 E(IMPR)=79.037 E(VDW )=1982.895 E(ELEC)=-27332.584 | | E(HARM)=433.610 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=62.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21582.459 E(kin)=1433.153 temperature=80.725 | | Etotal =-23015.612 grad(E)=13.107 E(BOND)=1029.804 E(ANGL)=528.743 | | E(DIHE)=586.177 E(IMPR)=63.362 E(VDW )=2022.443 E(ELEC)=-27676.937 | | E(HARM)=365.742 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=61.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=673.162 E(kin)=184.038 temperature=10.366 | | Etotal =588.934 grad(E)=2.609 E(BOND)=111.807 E(ANGL)=112.711 | | E(DIHE)=3.846 E(IMPR)=8.706 E(VDW )=39.654 E(ELEC)=287.794 | | E(HARM)=152.500 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21055.203 E(kin)=1817.682 temperature=102.384 | | Etotal =-22872.885 grad(E)=15.356 E(BOND)=993.468 E(ANGL)=627.852 | | E(DIHE)=603.182 E(IMPR)=71.943 E(VDW )=1997.391 E(ELEC)=-27611.073 | | E(HARM)=380.326 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=60.758 | | 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)=-20814.793 E(kin)=1846.608 temperature=104.013 | | Etotal =-22661.401 grad(E)=14.895 E(BOND)=1091.760 E(ANGL)=619.684 | | E(DIHE)=601.187 E(IMPR)=76.468 E(VDW )=1967.163 E(ELEC)=-27509.630 | | E(HARM)=426.757 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=60.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.949 E(kin)=152.771 temperature=8.605 | | Etotal =224.171 grad(E)=1.854 E(BOND)=100.919 E(ANGL)=83.084 | | E(DIHE)=3.384 E(IMPR)=2.534 E(VDW )=29.316 E(ELEC)=114.332 | | E(HARM)=27.981 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21198.626 E(kin)=1639.880 temperature=92.369 | | Etotal =-22838.507 grad(E)=14.001 E(BOND)=1060.782 E(ANGL)=574.213 | | E(DIHE)=593.682 E(IMPR)=69.915 E(VDW )=1994.803 E(ELEC)=-27593.284 | | E(HARM)=396.250 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=60.708 | | 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 100 steps ----------------------- | E(kin)+E(total)=621.213 E(kin)=267.097 temperature=15.045 | | Etotal =479.494 grad(E)=2.433 E(BOND)=110.916 E(ANGL)=108.954 | | E(DIHE)=8.334 E(IMPR)=9.168 E(VDW )=44.496 E(ELEC)=234.407 | | E(HARM)=113.799 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=2.193 | | 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 787851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20914.130 E(kin)=1824.610 temperature=102.774 | | Etotal =-22738.740 grad(E)=14.221 E(BOND)=1059.997 E(ANGL)=576.130 | | E(DIHE)=603.121 E(IMPR)=69.531 E(VDW )=2003.751 E(ELEC)=-27530.982 | | E(HARM)=412.179 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=63.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20975.046 E(kin)=1752.583 temperature=98.717 | | Etotal =-22727.630 grad(E)=14.528 E(BOND)=1087.912 E(ANGL)=596.187 | | E(DIHE)=603.910 E(IMPR)=68.857 E(VDW )=2030.116 E(ELEC)=-27597.003 | | E(HARM)=414.088 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.168 E(kin)=112.724 temperature=6.349 | | Etotal =116.737 grad(E)=1.429 E(BOND)=88.668 E(ANGL)=51.616 | | E(DIHE)=2.013 E(IMPR)=1.465 E(VDW )=18.857 E(ELEC)=35.129 | | E(HARM)=21.136 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21124.100 E(kin)=1677.448 temperature=94.485 | | Etotal =-22801.548 grad(E)=14.177 E(BOND)=1069.825 E(ANGL)=581.538 | | E(DIHE)=597.091 E(IMPR)=69.563 E(VDW )=2006.574 E(ELEC)=-27594.523 | | E(HARM)=402.196 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=61.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=519.067 E(kin)=233.706 temperature=13.164 | | Etotal =400.688 grad(E)=2.166 E(BOND)=104.813 E(ANGL)=94.389 | | E(DIHE)=8.420 E(IMPR)=7.549 E(VDW )=41.420 E(ELEC)=192.472 | | E(HARM)=94.091 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.165 | | 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 788348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21022.108 E(kin)=1761.264 temperature=99.206 | | Etotal =-22783.372 grad(E)=14.403 E(BOND)=1054.575 E(ANGL)=580.297 | | E(DIHE)=592.579 E(IMPR)=72.050 E(VDW )=2017.566 E(ELEC)=-27571.962 | | E(HARM)=406.238 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=59.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20979.029 E(kin)=1793.691 temperature=101.033 | | Etotal =-22772.720 grad(E)=14.528 E(BOND)=1066.872 E(ANGL)=595.316 | | E(DIHE)=599.463 E(IMPR)=72.122 E(VDW )=2016.811 E(ELEC)=-27600.728 | | E(HARM)=411.284 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=61.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.781 E(kin)=74.381 temperature=4.190 | | Etotal =70.078 grad(E)=0.742 E(BOND)=68.137 E(ANGL)=24.924 | | E(DIHE)=4.421 E(IMPR)=1.725 E(VDW )=6.155 E(ELEC)=43.203 | | E(HARM)=4.909 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=1.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21087.832 E(kin)=1706.509 temperature=96.122 | | Etotal =-22794.341 grad(E)=14.264 E(BOND)=1069.087 E(ANGL)=584.982 | | E(DIHE)=597.684 E(IMPR)=70.202 E(VDW )=2009.133 E(ELEC)=-27596.074 | | E(HARM)=404.468 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=61.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=454.062 E(kin)=211.851 temperature=11.933 | | Etotal =348.994 grad(E)=1.918 E(BOND)=96.962 E(ANGL)=82.903 | | E(DIHE)=7.689 E(IMPR)=6.687 E(VDW )=36.274 E(ELEC)=168.101 | | E(HARM)=81.617 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.866 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76517 -19.89549 -18.82171 velocity [A/ps] : 0.00356 0.01095 -0.00965 ang. mom. [amu A/ps] : -81675.22842 25867.60265 48050.38916 kin. ener. [Kcal/mol] : 0.08031 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76517 -19.89549 -18.82171 velocity [A/ps] : -0.01574 -0.00906 0.00249 ang. mom. [amu A/ps] : 12516.77883 -25814.64047 392886.20837 kin. ener. [Kcal/mol] : 0.11967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76517 -19.89549 -18.82171 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19636.658 E(kin)=3552.952 temperature=200.126 | | Etotal =-23189.610 grad(E)=14.060 E(BOND)=1054.575 E(ANGL)=580.297 | | E(DIHE)=592.579 E(IMPR)=72.050 E(VDW )=2017.566 E(ELEC)=-27571.962 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=59.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16986.494 E(kin)=3336.394 temperature=187.928 | | Etotal =-20322.888 grad(E)=22.527 E(BOND)=1845.143 E(ANGL)=1027.631 | | E(DIHE)=608.123 E(IMPR)=87.204 E(VDW )=1968.636 E(ELEC)=-26782.162 | | E(HARM)=858.476 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=57.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18074.878 E(kin)=3114.459 temperature=175.427 | | Etotal =-21189.336 grad(E)=20.166 E(BOND)=1520.209 E(ANGL)=917.154 | | E(DIHE)=598.495 E(IMPR)=79.790 E(VDW )=1991.161 E(ELEC)=-27092.313 | | E(HARM)=724.318 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=65.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=866.331 E(kin)=220.806 temperature=12.437 | | Etotal =742.632 grad(E)=1.741 E(BOND)=135.499 E(ANGL)=116.183 | | E(DIHE)=4.813 E(IMPR)=4.731 E(VDW )=50.224 E(ELEC)=309.325 | | E(HARM)=294.881 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17310.561 E(kin)=3665.038 temperature=206.440 | | Etotal =-20975.599 grad(E)=21.877 E(BOND)=1562.058 E(ANGL)=1007.403 | | E(DIHE)=615.438 E(IMPR)=83.390 E(VDW )=2122.964 E(ELEC)=-27187.374 | | E(HARM)=747.525 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=66.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17090.176 E(kin)=3614.289 temperature=203.581 | | Etotal =-20704.465 grad(E)=21.762 E(BOND)=1649.322 E(ANGL)=1002.707 | | E(DIHE)=613.752 E(IMPR)=88.465 E(VDW )=2051.857 E(ELEC)=-26976.444 | | E(HARM)=792.402 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=66.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.740 E(kin)=120.030 temperature=6.761 | | Etotal =195.480 grad(E)=0.907 E(BOND)=104.313 E(ANGL)=57.431 | | E(DIHE)=2.256 E(IMPR)=1.938 E(VDW )=45.459 E(ELEC)=163.183 | | E(HARM)=29.876 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17582.527 E(kin)=3364.374 temperature=189.504 | | Etotal =-20946.901 grad(E)=20.964 E(BOND)=1584.765 E(ANGL)=959.931 | | E(DIHE)=606.123 E(IMPR)=84.127 E(VDW )=2021.509 E(ELEC)=-27034.379 | | E(HARM)=758.360 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=66.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=792.110 E(kin)=306.658 temperature=17.273 | | Etotal =594.670 grad(E)=1.601 E(BOND)=137.070 E(ANGL)=101.135 | | E(DIHE)=8.504 E(IMPR)=5.646 E(VDW )=56.705 E(ELEC)=253.991 | | E(HARM)=212.326 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17144.235 E(kin)=3484.710 temperature=196.282 | | Etotal =-20628.944 grad(E)=22.100 E(BOND)=1616.148 E(ANGL)=1028.428 | | E(DIHE)=614.400 E(IMPR)=87.193 E(VDW )=2030.348 E(ELEC)=-26882.035 | | E(HARM)=802.913 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=66.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17273.133 E(kin)=3518.162 temperature=198.166 | | Etotal =-20791.295 grad(E)=21.466 E(BOND)=1626.165 E(ANGL)=990.741 | | E(DIHE)=616.722 E(IMPR)=82.008 E(VDW )=2058.624 E(ELEC)=-27040.725 | | E(HARM)=800.926 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=67.712 | | 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)=80.970 E(kin)=101.439 temperature=5.714 | | Etotal =135.201 grad(E)=0.902 E(BOND)=90.302 E(ANGL)=54.444 | | E(DIHE)=2.556 E(IMPR)=2.247 E(VDW )=22.706 E(ELEC)=78.862 | | E(HARM)=27.846 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17479.396 E(kin)=3415.636 temperature=192.392 | | Etotal =-20895.032 grad(E)=21.131 E(BOND)=1598.565 E(ANGL)=970.201 | | E(DIHE)=609.656 E(IMPR)=83.421 E(VDW )=2033.881 E(ELEC)=-27036.494 | | E(HARM)=772.549 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=66.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=664.642 E(kin)=267.167 temperature=15.049 | | Etotal =497.221 grad(E)=1.427 E(BOND)=124.998 E(ANGL)=89.542 | | E(DIHE)=8.680 E(IMPR)=4.892 E(VDW )=51.202 E(ELEC)=212.344 | | E(HARM)=175.260 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17366.096 E(kin)=3742.316 temperature=210.792 | | Etotal =-21108.411 grad(E)=20.105 E(BOND)=1516.957 E(ANGL)=900.299 | | E(DIHE)=609.420 E(IMPR)=75.965 E(VDW )=2057.918 E(ELEC)=-27102.642 | | E(HARM)=763.392 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=63.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17230.872 E(kin)=3593.515 temperature=202.411 | | Etotal =-20824.387 grad(E)=21.505 E(BOND)=1627.208 E(ANGL)=995.989 | | E(DIHE)=614.024 E(IMPR)=82.169 E(VDW )=2068.946 E(ELEC)=-27064.469 | | E(HARM)=778.436 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=66.868 | | 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)=61.204 E(kin)=78.944 temperature=4.447 | | Etotal =107.276 grad(E)=0.749 E(BOND)=83.132 E(ANGL)=47.459 | | E(DIHE)=1.621 E(IMPR)=2.414 E(VDW )=15.389 E(ELEC)=98.835 | | E(HARM)=9.132 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17417.265 E(kin)=3460.106 temperature=194.896 | | Etotal =-20877.371 grad(E)=21.225 E(BOND)=1605.726 E(ANGL)=976.648 | | E(DIHE)=610.748 E(IMPR)=83.108 E(VDW )=2042.647 E(ELEC)=-27043.488 | | E(HARM)=774.021 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=66.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=586.369 E(kin)=247.031 temperature=13.914 | | Etotal =435.011 grad(E)=1.301 E(BOND)=116.619 E(ANGL)=81.861 | | E(DIHE)=7.794 E(IMPR)=4.439 E(VDW )=47.497 E(ELEC)=190.804 | | E(HARM)=151.870 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76903 -19.89838 -18.82342 velocity [A/ps] : 0.03186 0.00685 -0.00242 ang. mom. [amu A/ps] : -19999.13331 -65366.77475 28470.90575 kin. ener. [Kcal/mol] : 0.37993 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76903 -19.89838 -18.82342 velocity [A/ps] : 0.00624 -0.01171 0.03280 ang. mom. [amu A/ps] : -23300.90727 171253.74938-267637.06247 kin. ener. [Kcal/mol] : 0.44540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76903 -19.89838 -18.82342 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16542.731 E(kin)=5329.072 temperature=300.169 | | Etotal =-21871.804 grad(E)=19.623 E(BOND)=1516.957 E(ANGL)=900.299 | | E(DIHE)=609.420 E(IMPR)=75.965 E(VDW )=2057.918 E(ELEC)=-27102.642 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=63.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13250.799 E(kin)=5091.550 temperature=286.790 | | Etotal =-18342.349 grad(E)=27.575 E(BOND)=2314.519 E(ANGL)=1465.864 | | E(DIHE)=631.433 E(IMPR)=98.788 E(VDW )=1906.403 E(ELEC)=-26040.286 | | E(HARM)=1199.964 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=71.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14583.391 E(kin)=4784.475 temperature=269.494 | | Etotal =-19367.866 grad(E)=25.316 E(BOND)=2027.062 E(ANGL)=1307.304 | | E(DIHE)=618.645 E(IMPR)=88.003 E(VDW )=2032.762 E(ELEC)=-26570.706 | | E(HARM)=1048.594 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=71.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1100.291 E(kin)=292.915 temperature=16.499 | | Etotal =942.058 grad(E)=1.813 E(BOND)=161.153 E(ANGL)=140.198 | | E(DIHE)=5.737 E(IMPR)=6.786 E(VDW )=102.674 E(ELEC)=380.262 | | E(HARM)=420.351 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13614.024 E(kin)=5350.865 temperature=301.397 | | Etotal =-18964.889 grad(E)=27.435 E(BOND)=2163.346 E(ANGL)=1478.380 | | E(DIHE)=629.911 E(IMPR)=104.077 E(VDW )=2169.768 E(ELEC)=-26718.647 | | E(HARM)=1119.567 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=80.487 | | 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)=-13337.658 E(kin)=5395.338 temperature=303.902 | | Etotal =-18732.996 grad(E)=26.933 E(BOND)=2204.543 E(ANGL)=1443.536 | | E(DIHE)=633.798 E(IMPR)=102.674 E(VDW )=2035.755 E(ELEC)=-26400.805 | | E(HARM)=1163.357 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=74.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.347 E(kin)=145.107 temperature=8.173 | | Etotal =226.673 grad(E)=1.111 E(BOND)=103.466 E(ANGL)=88.333 | | E(DIHE)=2.793 E(IMPR)=3.617 E(VDW )=82.449 E(ELEC)=215.536 | | E(HARM)=22.248 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13960.525 E(kin)=5089.907 temperature=286.698 | | Etotal =-19050.431 grad(E)=26.124 E(BOND)=2115.803 E(ANGL)=1375.420 | | E(DIHE)=626.222 E(IMPR)=95.339 E(VDW )=2034.259 E(ELEC)=-26485.756 | | E(HARM)=1105.976 E(CDIH)=9.347 E(NCS )=0.000 E(NOE )=72.960 | | 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 100 steps ----------------------- | E(kin)+E(total)=1001.921 E(kin)=383.035 temperature=21.575 | | Etotal =755.110 grad(E)=1.707 E(BOND)=161.903 E(ANGL)=135.532 | | E(DIHE)=8.818 E(IMPR)=9.131 E(VDW )=93.124 E(ELEC)=320.537 | | E(HARM)=303.129 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.611 | | 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 786830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13403.619 E(kin)=5225.899 temperature=294.358 | | Etotal =-18629.518 grad(E)=27.251 E(BOND)=2294.116 E(ANGL)=1448.319 | | E(DIHE)=639.938 E(IMPR)=98.218 E(VDW )=2056.835 E(ELEC)=-26421.967 | | E(HARM)=1182.177 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=63.876 | | 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)=-13541.828 E(kin)=5286.434 temperature=297.767 | | Etotal =-18828.262 grad(E)=26.651 E(BOND)=2177.227 E(ANGL)=1428.815 | | E(DIHE)=638.009 E(IMPR)=97.099 E(VDW )=2099.281 E(ELEC)=-26507.640 | | E(HARM)=1154.827 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=74.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.361 E(kin)=118.254 temperature=6.661 | | Etotal =151.837 grad(E)=1.000 E(BOND)=101.674 E(ANGL)=74.519 | | E(DIHE)=2.879 E(IMPR)=4.701 E(VDW )=28.067 E(ELEC)=93.154 | | E(HARM)=35.011 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13820.959 E(kin)=5155.416 temperature=290.388 | | Etotal =-18976.375 grad(E)=26.300 E(BOND)=2136.278 E(ANGL)=1393.218 | | E(DIHE)=630.151 E(IMPR)=95.925 E(VDW )=2055.933 E(ELEC)=-26493.051 | | E(HARM)=1122.259 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=73.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=843.015 E(kin)=333.249 temperature=18.771 | | Etotal =631.491 grad(E)=1.529 E(BOND)=147.511 E(ANGL)=121.369 | | E(DIHE)=9.245 E(IMPR)=7.978 E(VDW )=83.568 E(ELEC)=267.386 | | E(HARM)=249.394 E(CDIH)=1.905 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 | ------------------------------------------------------------------------------- NBONDS: found 787525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13608.430 E(kin)=5674.931 temperature=319.650 | | Etotal =-19283.361 grad(E)=24.533 E(BOND)=1953.781 E(ANGL)=1298.660 | | E(DIHE)=625.853 E(IMPR)=91.615 E(VDW )=2049.223 E(ELEC)=-26507.170 | | E(HARM)=1122.591 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13465.431 E(kin)=5370.285 temperature=302.491 | | Etotal =-18835.716 grad(E)=26.669 E(BOND)=2174.695 E(ANGL)=1419.754 | | E(DIHE)=633.757 E(IMPR)=95.641 E(VDW )=2055.928 E(ELEC)=-26490.555 | | E(HARM)=1189.429 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=74.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.017 E(kin)=118.411 temperature=6.670 | | Etotal =148.101 grad(E)=1.011 E(BOND)=102.584 E(ANGL)=68.516 | | E(DIHE)=4.460 E(IMPR)=3.807 E(VDW )=15.418 E(ELEC)=93.254 | | E(HARM)=24.136 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13732.077 E(kin)=5209.133 temperature=293.413 | | Etotal =-18941.210 grad(E)=26.392 E(BOND)=2145.882 E(ANGL)=1399.852 | | E(DIHE)=631.052 E(IMPR)=95.854 E(VDW )=2055.932 E(ELEC)=-26492.427 | | E(HARM)=1139.052 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=73.760 | | 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 200 steps ----------------------- | E(kin)+E(total)=746.924 E(kin)=308.955 temperature=17.402 | | Etotal =555.229 grad(E)=1.427 E(BOND)=138.662 E(ANGL)=111.146 | | E(DIHE)=8.457 E(IMPR)=7.167 E(VDW )=72.781 E(ELEC)=236.213 | | E(HARM)=218.265 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76646 -19.90058 -18.81990 velocity [A/ps] : -0.00731 0.03201 0.03873 ang. mom. [amu A/ps] :-155821.02818 -20791.43019 105800.38335 kin. ener. [Kcal/mol] : 0.91739 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76646 -19.90058 -18.81990 velocity [A/ps] : -0.03262 -0.02928 0.02946 ang. mom. [amu A/ps] : 35381.51391 16722.76101-106056.70045 kin. ener. [Kcal/mol] : 0.99269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76646 -19.90058 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13420.131 E(kin)=6985.822 temperature=393.488 | | Etotal =-20405.952 grad(E)=24.094 E(BOND)=1953.781 E(ANGL)=1298.660 | | E(DIHE)=625.853 E(IMPR)=91.615 E(VDW )=2049.223 E(ELEC)=-26507.170 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9417.862 E(kin)=6880.734 temperature=387.569 | | Etotal =-16298.596 grad(E)=31.528 E(BOND)=2841.129 E(ANGL)=1874.726 | | E(DIHE)=636.028 E(IMPR)=122.834 E(VDW )=1914.243 E(ELEC)=-25485.930 | | E(HARM)=1706.556 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=82.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11098.723 E(kin)=6444.678 temperature=363.008 | | Etotal =-17543.401 grad(E)=29.275 E(BOND)=2504.493 E(ANGL)=1701.144 | | E(DIHE)=631.463 E(IMPR)=107.001 E(VDW )=2059.615 E(ELEC)=-26005.922 | | E(HARM)=1365.371 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=82.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1320.355 E(kin)=313.549 temperature=17.661 | | Etotal =1152.433 grad(E)=1.806 E(BOND)=193.115 E(ANGL)=174.667 | | E(DIHE)=2.753 E(IMPR)=10.678 E(VDW )=126.784 E(ELEC)=402.059 | | E(HARM)=564.375 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9654.716 E(kin)=7098.690 temperature=399.846 | | Etotal =-16753.407 grad(E)=31.766 E(BOND)=2811.503 E(ANGL)=1921.799 | | E(DIHE)=645.123 E(IMPR)=111.382 E(VDW )=2152.148 E(ELEC)=-25972.793 | | E(HARM)=1480.779 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=84.065 | | 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)=-9409.497 E(kin)=7147.961 temperature=402.621 | | Etotal =-16557.458 grad(E)=31.257 E(BOND)=2742.733 E(ANGL)=1880.943 | | E(DIHE)=642.607 E(IMPR)=114.952 E(VDW )=1969.549 E(ELEC)=-25540.392 | | E(HARM)=1542.473 E(CDIH)=11.182 E(NCS )=0.000 E(NOE )=78.496 | | 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 50 steps ----------------------- | E(kin)+E(total)=129.276 E(kin)=143.906 temperature=8.106 | | Etotal =213.946 grad(E)=0.965 E(BOND)=123.013 E(ANGL)=96.692 | | E(DIHE)=3.593 E(IMPR)=3.999 E(VDW )=80.735 E(ELEC)=194.761 | | E(HARM)=71.670 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10254.110 E(kin)=6796.319 temperature=382.814 | | Etotal =-17050.429 grad(E)=30.266 E(BOND)=2623.613 E(ANGL)=1791.043 | | E(DIHE)=637.035 E(IMPR)=110.976 E(VDW )=2014.582 E(ELEC)=-25773.157 | | E(HARM)=1453.922 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=80.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1262.298 E(kin)=427.975 temperature=24.106 | | Etotal =964.344 grad(E)=1.754 E(BOND)=201.004 E(ANGL)=167.364 | | E(DIHE)=6.426 E(IMPR)=8.989 E(VDW )=115.430 E(ELEC)=392.392 | | E(HARM)=411.909 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.365 | | 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 787047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9642.512 E(kin)=7007.869 temperature=394.730 | | Etotal =-16650.381 grad(E)=30.941 E(BOND)=2707.661 E(ANGL)=1842.207 | | E(DIHE)=650.771 E(IMPR)=110.064 E(VDW )=2084.250 E(ELEC)=-25710.732 | | E(HARM)=1570.246 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=82.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9705.312 E(kin)=7095.039 temperature=399.640 | | Etotal =-16800.351 grad(E)=30.888 E(BOND)=2708.441 E(ANGL)=1822.002 | | E(DIHE)=649.190 E(IMPR)=109.653 E(VDW )=2097.244 E(ELEC)=-25796.092 | | E(HARM)=1519.422 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=78.584 | | 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)=31.915 E(kin)=115.282 temperature=6.493 | | Etotal =121.344 grad(E)=0.884 E(BOND)=119.366 E(ANGL)=83.351 | | E(DIHE)=3.537 E(IMPR)=0.687 E(VDW )=38.827 E(ELEC)=95.940 | | E(HARM)=25.290 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=3.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10071.177 E(kin)=6895.893 temperature=388.423 | | Etotal =-16967.070 grad(E)=30.473 E(BOND)=2651.889 E(ANGL)=1801.363 | | E(DIHE)=641.087 E(IMPR)=110.535 E(VDW )=2042.136 E(ELEC)=-25780.802 | | E(HARM)=1475.755 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=79.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1062.794 E(kin)=382.581 temperature=21.550 | | Etotal =799.236 grad(E)=1.549 E(BOND)=182.438 E(ANGL)=145.611 | | E(DIHE)=8.033 E(IMPR)=7.377 E(VDW )=104.421 E(ELEC)=325.319 | | E(HARM)=338.052 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9810.741 E(kin)=7389.520 temperature=416.227 | | Etotal =-17200.262 grad(E)=29.494 E(BOND)=2486.190 E(ANGL)=1743.698 | | E(DIHE)=633.934 E(IMPR)=108.983 E(VDW )=2050.274 E(ELEC)=-25792.247 | | E(HARM)=1476.014 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=80.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9637.403 E(kin)=7138.924 temperature=402.112 | | Etotal =-16776.327 grad(E)=30.942 E(BOND)=2708.632 E(ANGL)=1846.386 | | E(DIHE)=641.848 E(IMPR)=108.825 E(VDW )=2059.295 E(ELEC)=-25793.959 | | E(HARM)=1552.692 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=87.088 | | 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)=67.905 E(kin)=107.949 temperature=6.080 | | Etotal =149.358 grad(E)=0.798 E(BOND)=126.484 E(ANGL)=67.530 | | E(DIHE)=3.706 E(IMPR)=3.271 E(VDW )=18.222 E(ELEC)=113.817 | | E(HARM)=37.843 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=5.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9962.734 E(kin)=6956.650 temperature=391.845 | | Etotal =-16919.384 grad(E)=30.590 E(BOND)=2666.075 E(ANGL)=1812.618 | | E(DIHE)=641.277 E(IMPR)=110.108 E(VDW )=2046.426 E(ELEC)=-25784.091 | | E(HARM)=1494.990 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=81.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=939.990 E(kin)=351.801 temperature=19.816 | | Etotal =701.058 grad(E)=1.414 E(BOND)=171.947 E(ANGL)=131.993 | | E(DIHE)=7.207 E(IMPR)=6.636 E(VDW )=91.192 E(ELEC)=287.481 | | E(HARM)=295.258 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76564 -19.90246 -18.82378 velocity [A/ps] : -0.01448 0.00069 -0.00995 ang. mom. [amu A/ps] : 103418.93791-134267.66118 82469.97598 kin. ener. [Kcal/mol] : 0.11006 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76564 -19.90246 -18.82378 velocity [A/ps] : -0.00442 0.01912 -0.02615 ang. mom. [amu A/ps] : 123675.00188 214086.11971 -11932.53950 kin. ener. [Kcal/mol] : 0.38047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76564 -19.90246 -18.82378 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9849.818 E(kin)=8826.458 temperature=497.165 | | Etotal =-18676.276 grad(E)=28.890 E(BOND)=2486.190 E(ANGL)=1743.698 | | E(DIHE)=633.934 E(IMPR)=108.983 E(VDW )=2050.274 E(ELEC)=-25792.247 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=80.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5460.358 E(kin)=8642.673 temperature=486.813 | | Etotal =-14103.030 grad(E)=35.776 E(BOND)=3392.348 E(ANGL)=2279.848 | | E(DIHE)=663.901 E(IMPR)=126.980 E(VDW )=1812.908 E(ELEC)=-24612.201 | | E(HARM)=2127.931 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=92.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7387.396 E(kin)=8154.422 temperature=459.312 | | Etotal =-15541.817 grad(E)=33.625 E(BOND)=3076.351 E(ANGL)=2110.055 | | E(DIHE)=649.098 E(IMPR)=120.489 E(VDW )=1986.500 E(ELEC)=-25241.709 | | E(HARM)=1665.761 E(CDIH)=12.380 E(NCS )=0.000 E(NOE )=79.258 | | 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 50 steps ----------------------- | E(kin)+E(total)=1481.295 E(kin)=341.071 temperature=19.211 | | Etotal =1343.344 grad(E)=1.678 E(BOND)=230.264 E(ANGL)=186.461 | | E(DIHE)=9.856 E(IMPR)=7.292 E(VDW )=137.316 E(ELEC)=424.422 | | E(HARM)=713.181 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=8.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5806.130 E(kin)=8971.527 temperature=505.337 | | Etotal =-14777.658 grad(E)=35.857 E(BOND)=3449.742 E(ANGL)=2298.779 | | E(DIHE)=658.124 E(IMPR)=120.721 E(VDW )=2021.544 E(ELEC)=-25219.470 | | E(HARM)=1781.325 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=90.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5414.326 E(kin)=8943.494 temperature=503.758 | | Etotal =-14357.821 grad(E)=35.693 E(BOND)=3369.537 E(ANGL)=2299.351 | | E(DIHE)=667.193 E(IMPR)=128.685 E(VDW )=1904.520 E(ELEC)=-24713.239 | | E(HARM)=1886.855 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=84.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.859 E(kin)=158.777 temperature=8.943 | | Etotal =276.044 grad(E)=0.576 E(BOND)=146.103 E(ANGL)=75.280 | | E(DIHE)=4.896 E(IMPR)=3.043 E(VDW )=62.167 E(ELEC)=214.130 | | E(HARM)=96.974 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=12.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6400.861 E(kin)=8548.958 temperature=481.535 | | Etotal =-14949.819 grad(E)=34.659 E(BOND)=3222.944 E(ANGL)=2204.703 | | E(DIHE)=658.146 E(IMPR)=124.587 E(VDW )=1945.510 E(ELEC)=-24977.474 | | E(HARM)=1776.308 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=82.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1443.707 E(kin)=475.845 temperature=26.803 | | Etotal =1136.155 grad(E)=1.625 E(BOND)=242.225 E(ANGL)=170.808 | | E(DIHE)=11.934 E(IMPR)=6.929 E(VDW )=114.194 E(ELEC)=427.567 | | E(HARM)=520.803 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=10.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5681.915 E(kin)=8823.970 temperature=497.025 | | Etotal =-14505.885 grad(E)=35.224 E(BOND)=3262.002 E(ANGL)=2300.830 | | E(DIHE)=659.329 E(IMPR)=140.088 E(VDW )=2074.086 E(ELEC)=-24933.636 | | E(HARM)=1891.403 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=85.668 | | 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)=-5888.685 E(kin)=8849.655 temperature=498.472 | | Etotal =-14738.340 grad(E)=35.144 E(BOND)=3300.361 E(ANGL)=2248.469 | | E(DIHE)=658.334 E(IMPR)=122.587 E(VDW )=2042.729 E(ELEC)=-25068.559 | | E(HARM)=1860.107 E(CDIH)=14.561 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.314 E(kin)=121.481 temperature=6.843 | | Etotal =173.333 grad(E)=0.555 E(BOND)=150.699 E(ANGL)=64.383 | | E(DIHE)=2.599 E(IMPR)=5.347 E(VDW )=39.177 E(ELEC)=100.422 | | E(HARM)=63.104 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=10.416 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6230.136 E(kin)=8649.190 temperature=487.180 | | Etotal =-14879.326 grad(E)=34.820 E(BOND)=3248.749 E(ANGL)=2219.292 | | E(DIHE)=658.209 E(IMPR)=123.920 E(VDW )=1977.916 E(ELEC)=-25007.836 | | E(HARM)=1804.241 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=82.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1204.620 E(kin)=419.481 temperature=23.628 | | Etotal =938.360 grad(E)=1.384 E(BOND)=219.129 E(ANGL)=145.800 | | E(DIHE)=9.859 E(IMPR)=6.513 E(VDW )=106.328 E(ELEC)=356.484 | | E(HARM)=428.616 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=10.723 | | 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 786250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5817.974 E(kin)=9171.426 temperature=516.596 | | Etotal =-14989.400 grad(E)=34.435 E(BOND)=3098.381 E(ANGL)=2183.512 | | E(DIHE)=653.016 E(IMPR)=127.745 E(VDW )=1933.041 E(ELEC)=-24865.431 | | E(HARM)=1794.235 E(CDIH)=23.510 E(NCS )=0.000 E(NOE )=62.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5686.203 E(kin)=8909.101 temperature=501.820 | | Etotal =-14595.304 grad(E)=35.308 E(BOND)=3305.414 E(ANGL)=2299.502 | | E(DIHE)=656.596 E(IMPR)=132.922 E(VDW )=2016.367 E(ELEC)=-24994.026 | | E(HARM)=1893.051 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=78.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.569 E(kin)=100.197 temperature=5.644 | | Etotal =124.195 grad(E)=0.609 E(BOND)=146.905 E(ANGL)=63.575 | | E(DIHE)=2.006 E(IMPR)=5.283 E(VDW )=43.460 E(ELEC)=108.754 | | E(HARM)=29.802 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=7.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6094.153 E(kin)=8714.168 temperature=490.840 | | Etotal =-14808.320 grad(E)=34.942 E(BOND)=3262.916 E(ANGL)=2239.345 | | E(DIHE)=657.806 E(IMPR)=126.171 E(VDW )=1987.529 E(ELEC)=-25004.383 | | E(HARM)=1826.444 E(CDIH)=14.382 E(NCS )=0.000 E(NOE )=81.471 | | 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 200 steps ----------------------- | E(kin)+E(total)=1069.662 E(kin)=383.601 temperature=21.607 | | Etotal =824.239 grad(E)=1.255 E(BOND)=204.964 E(ANGL)=134.759 | | E(DIHE)=8.625 E(IMPR)=7.348 E(VDW )=96.065 E(ELEC)=313.533 | | E(HARM)=373.477 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=10.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.02374 -0.03976 0.02055 ang. mom. [amu A/ps] : 186535.11590 127394.94230 -96807.98754 kin. ener. [Kcal/mol] : 0.91339 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.04187 -0.00146 -0.01222 ang. mom. [amu A/ps] : 80206.09244 24489.75406 20709.39899 kin. ener. [Kcal/mol] : 0.67787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 786883 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)=-6514.068 E(kin)=8963.536 temperature=504.887 | | Etotal =-15477.604 grad(E)=33.955 E(BOND)=3098.381 E(ANGL)=2183.512 | | E(DIHE)=1959.047 E(IMPR)=127.745 E(VDW )=1933.041 E(ELEC)=-24865.431 | | E(HARM)=0.000 E(CDIH)=23.510 E(NCS )=0.000 E(NOE )=62.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5316.957 E(kin)=8707.878 temperature=490.486 | | Etotal =-14024.835 grad(E)=35.163 E(BOND)=3195.282 E(ANGL)=2407.852 | | E(DIHE)=1860.476 E(IMPR)=147.692 E(VDW )=1475.590 E(ELEC)=-23229.939 | | E(HARM)=0.000 E(CDIH)=23.908 E(NCS )=0.000 E(NOE )=94.304 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5925.891 E(kin)=8722.822 temperature=491.328 | | Etotal =-14648.713 grad(E)=34.515 E(BOND)=3244.108 E(ANGL)=2329.336 | | E(DIHE)=1889.350 E(IMPR)=146.360 E(VDW )=1949.009 E(ELEC)=-24319.501 | | E(HARM)=0.000 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=94.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=439.159 E(kin)=134.786 temperature=7.592 | | Etotal =455.930 grad(E)=0.534 E(BOND)=138.296 E(ANGL)=99.843 | | E(DIHE)=26.346 E(IMPR)=8.404 E(VDW )=252.529 E(ELEC)=537.011 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=13.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4395.222 E(kin)=8773.058 temperature=494.158 | | Etotal =-13168.280 grad(E)=36.448 E(BOND)=3260.983 E(ANGL)=2637.405 | | E(DIHE)=1878.211 E(IMPR)=169.816 E(VDW )=775.883 E(ELEC)=-21996.414 | | E(HARM)=0.000 E(CDIH)=17.961 E(NCS )=0.000 E(NOE )=87.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4874.856 E(kin)=8769.143 temperature=493.937 | | Etotal =-13643.999 grad(E)=35.405 E(BOND)=3313.238 E(ANGL)=2512.922 | | E(DIHE)=1856.333 E(IMPR)=170.955 E(VDW )=1062.805 E(ELEC)=-22663.521 | | E(HARM)=0.000 E(CDIH)=18.089 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)=243.564 E(kin)=85.941 temperature=4.841 | | Etotal =271.045 grad(E)=0.558 E(BOND)=114.326 E(ANGL)=69.579 | | E(DIHE)=9.035 E(IMPR)=8.026 E(VDW )=196.606 E(ELEC)=390.000 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=12.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5400.373 E(kin)=8745.982 temperature=492.632 | | Etotal =-14146.356 grad(E)=34.960 E(BOND)=3278.673 E(ANGL)=2421.129 | | E(DIHE)=1872.842 E(IMPR)=158.657 E(VDW )=1505.907 E(ELEC)=-23491.511 | | E(HARM)=0.000 E(CDIH)=18.217 E(NCS )=0.000 E(NOE )=89.730 | | 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 100 steps ----------------------- | E(kin)+E(total)=634.240 E(kin)=115.382 temperature=6.499 | | Etotal =626.922 grad(E)=0.705 E(BOND)=131.502 E(ANGL)=125.821 | | E(DIHE)=25.698 E(IMPR)=14.790 E(VDW )=497.546 E(ELEC)=951.740 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=14.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3980.681 E(kin)=8832.236 temperature=497.491 | | Etotal =-12812.917 grad(E)=36.750 E(BOND)=3376.827 E(ANGL)=2694.866 | | E(DIHE)=1867.008 E(IMPR)=168.716 E(VDW )=610.164 E(ELEC)=-21628.264 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=83.614 | | 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)=-4231.233 E(kin)=8828.494 temperature=497.280 | | Etotal =-13059.727 grad(E)=36.036 E(BOND)=3399.878 E(ANGL)=2625.340 | | E(DIHE)=1864.235 E(IMPR)=174.580 E(VDW )=637.354 E(ELEC)=-21869.710 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=90.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.277 E(kin)=78.785 temperature=4.438 | | Etotal =155.642 grad(E)=0.488 E(BOND)=122.275 E(ANGL)=58.375 | | E(DIHE)=7.476 E(IMPR)=5.511 E(VDW )=34.809 E(ELEC)=160.103 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=13.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5010.660 E(kin)=8773.486 temperature=494.182 | | Etotal =-13784.146 grad(E)=35.319 E(BOND)=3319.075 E(ANGL)=2489.199 | | E(DIHE)=1869.973 E(IMPR)=163.965 E(VDW )=1216.389 E(ELEC)=-22950.911 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=90.141 | | 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 150 steps ----------------------- | E(kin)+E(total)=759.387 E(kin)=111.612 temperature=6.287 | | Etotal =729.717 grad(E)=0.817 E(BOND)=140.630 E(ANGL)=144.765 | | E(DIHE)=21.803 E(IMPR)=14.571 E(VDW )=577.130 E(ELEC)=1094.036 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=13.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3979.102 E(kin)=8812.051 temperature=496.354 | | Etotal =-12791.153 grad(E)=36.569 E(BOND)=3351.054 E(ANGL)=2696.206 | | E(DIHE)=1866.424 E(IMPR)=164.811 E(VDW )=765.384 E(ELEC)=-21748.692 | | E(HARM)=0.000 E(CDIH)=20.863 E(NCS )=0.000 E(NOE )=92.797 | | 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)=-3952.654 E(kin)=8877.897 temperature=500.063 | | Etotal =-12830.552 grad(E)=36.228 E(BOND)=3406.387 E(ANGL)=2637.006 | | E(DIHE)=1884.357 E(IMPR)=165.458 E(VDW )=641.020 E(ELEC)=-21671.214 | | E(HARM)=0.000 E(CDIH)=17.899 E(NCS )=0.000 E(NOE )=88.536 | | 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)=31.630 E(kin)=76.782 temperature=4.325 | | Etotal =82.321 grad(E)=0.447 E(BOND)=119.672 E(ANGL)=59.845 | | E(DIHE)=12.462 E(IMPR)=7.158 E(VDW )=48.531 E(ELEC)=89.480 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=11.979 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4746.159 E(kin)=8799.589 temperature=495.652 | | Etotal =-13545.748 grad(E)=35.546 E(BOND)=3340.903 E(ANGL)=2526.151 | | E(DIHE)=1873.569 E(IMPR)=164.338 E(VDW )=1072.547 E(ELEC)=-22630.987 | | E(HARM)=0.000 E(CDIH)=17.992 E(NCS )=0.000 E(NOE )=89.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=801.645 E(kin)=113.406 temperature=6.388 | | Etotal =756.017 grad(E)=0.840 E(BOND)=140.863 E(ANGL)=143.907 | | E(DIHE)=20.836 E(IMPR)=13.132 E(VDW )=558.990 E(ELEC)=1098.518 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=13.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3751.905 E(kin)=8857.822 temperature=498.932 | | Etotal =-12609.727 grad(E)=35.957 E(BOND)=3423.009 E(ANGL)=2679.395 | | E(DIHE)=1893.803 E(IMPR)=175.582 E(VDW )=775.639 E(ELEC)=-21644.811 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=72.145 | | 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)=-3894.930 E(kin)=8846.557 temperature=498.298 | | Etotal =-12741.487 grad(E)=36.278 E(BOND)=3413.461 E(ANGL)=2650.260 | | E(DIHE)=1889.377 E(IMPR)=171.296 E(VDW )=755.641 E(ELEC)=-21731.624 | | E(HARM)=0.000 E(CDIH)=19.922 E(NCS )=0.000 E(NOE )=90.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.943 E(kin)=77.475 temperature=4.364 | | Etotal =105.200 grad(E)=0.498 E(BOND)=109.777 E(ANGL)=65.165 | | E(DIHE)=13.190 E(IMPR)=3.926 E(VDW )=42.316 E(ELEC)=95.284 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=9.970 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4575.913 E(kin)=8808.983 temperature=496.181 | | Etotal =-13384.896 grad(E)=35.692 E(BOND)=3355.414 E(ANGL)=2550.973 | | E(DIHE)=1876.730 E(IMPR)=165.730 E(VDW )=1009.166 E(ELEC)=-22451.114 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=89.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=794.175 E(kin)=108.822 temperature=6.130 | | Etotal =750.304 grad(E)=0.837 E(BOND)=138.298 E(ANGL)=141.001 | | E(DIHE)=20.545 E(IMPR)=12.198 E(VDW )=516.142 E(ELEC)=1047.199 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=12.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3782.908 E(kin)=8906.733 temperature=501.687 | | Etotal =-12689.641 grad(E)=35.928 E(BOND)=3456.003 E(ANGL)=2558.489 | | E(DIHE)=1860.362 E(IMPR)=177.115 E(VDW )=567.901 E(ELEC)=-21412.191 | | E(HARM)=0.000 E(CDIH)=24.271 E(NCS )=0.000 E(NOE )=78.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3738.226 E(kin)=8882.430 temperature=500.318 | | Etotal =-12620.656 grad(E)=36.419 E(BOND)=3417.263 E(ANGL)=2668.976 | | E(DIHE)=1876.231 E(IMPR)=178.224 E(VDW )=630.085 E(ELEC)=-21495.271 | | E(HARM)=0.000 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=83.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.087 E(kin)=75.174 temperature=4.234 | | Etotal =80.273 grad(E)=0.463 E(BOND)=97.924 E(ANGL)=56.270 | | E(DIHE)=9.461 E(IMPR)=8.064 E(VDW )=53.708 E(ELEC)=101.277 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4436.298 E(kin)=8821.224 temperature=496.871 | | Etotal =-13257.522 grad(E)=35.813 E(BOND)=3365.723 E(ANGL)=2570.640 | | E(DIHE)=1876.647 E(IMPR)=167.812 E(VDW )=945.985 E(ELEC)=-22291.807 | | E(HARM)=0.000 E(CDIH)=18.653 E(NCS )=0.000 E(NOE )=88.825 | | 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 300 steps ----------------------- | E(kin)+E(total)=789.416 E(kin)=107.515 temperature=6.056 | | Etotal =742.512 grad(E)=0.832 E(BOND)=134.418 E(ANGL)=137.947 | | E(DIHE)=19.149 E(IMPR)=12.510 E(VDW )=492.384 E(ELEC)=1021.008 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=12.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3566.660 E(kin)=8888.704 temperature=500.671 | | Etotal =-12455.363 grad(E)=36.598 E(BOND)=3527.026 E(ANGL)=2650.327 | | E(DIHE)=1856.870 E(IMPR)=180.556 E(VDW )=660.219 E(ELEC)=-21461.589 | | E(HARM)=0.000 E(CDIH)=21.452 E(NCS )=0.000 E(NOE )=109.775 | | 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)=-3686.312 E(kin)=8850.731 temperature=498.533 | | Etotal =-12537.043 grad(E)=36.491 E(BOND)=3425.601 E(ANGL)=2676.324 | | E(DIHE)=1877.900 E(IMPR)=173.638 E(VDW )=614.099 E(ELEC)=-21421.005 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=97.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.019 E(kin)=66.997 temperature=3.774 | | Etotal =107.227 grad(E)=0.454 E(BOND)=89.395 E(ANGL)=59.369 | | E(DIHE)=8.433 E(IMPR)=4.977 E(VDW )=64.888 E(ELEC)=80.295 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=14.873 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4329.158 E(kin)=8825.439 temperature=497.108 | | Etotal =-13154.597 grad(E)=35.910 E(BOND)=3374.277 E(ANGL)=2585.738 | | E(DIHE)=1876.826 E(IMPR)=168.644 E(VDW )=898.573 E(ELEC)=-22167.407 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=90.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=777.123 E(kin)=103.228 temperature=5.814 | | Etotal =733.327 grad(E)=0.824 E(BOND)=130.643 E(ANGL)=134.841 | | E(DIHE)=18.018 E(IMPR)=11.910 E(VDW )=471.059 E(ELEC)=993.634 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=13.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3604.914 E(kin)=8923.325 temperature=502.622 | | Etotal =-12528.239 grad(E)=36.335 E(BOND)=3493.705 E(ANGL)=2615.023 | | E(DIHE)=1866.137 E(IMPR)=167.366 E(VDW )=621.542 E(ELEC)=-21395.249 | | E(HARM)=0.000 E(CDIH)=22.040 E(NCS )=0.000 E(NOE )=81.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3580.765 E(kin)=8883.253 temperature=500.364 | | Etotal =-12464.018 grad(E)=36.589 E(BOND)=3452.099 E(ANGL)=2672.585 | | E(DIHE)=1867.606 E(IMPR)=177.817 E(VDW )=659.939 E(ELEC)=-21401.307 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=87.566 | | 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)=30.962 E(kin)=53.024 temperature=2.987 | | Etotal =57.023 grad(E)=0.184 E(BOND)=87.814 E(ANGL)=46.650 | | E(DIHE)=13.501 E(IMPR)=12.134 E(VDW )=27.823 E(ELEC)=81.646 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=9.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4235.608 E(kin)=8832.666 temperature=497.515 | | Etotal =-13068.274 grad(E)=35.995 E(BOND)=3384.004 E(ANGL)=2596.594 | | E(DIHE)=1875.674 E(IMPR)=169.791 E(VDW )=868.744 E(ELEC)=-22071.644 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=89.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=767.991 E(kin)=100.205 temperature=5.644 | | Etotal =723.266 grad(E)=0.806 E(BOND)=128.688 E(ANGL)=130.408 | | E(DIHE)=17.781 E(IMPR)=12.318 E(VDW )=447.755 E(ELEC)=963.806 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=12.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3591.364 E(kin)=8813.648 temperature=496.444 | | Etotal =-12405.012 grad(E)=36.319 E(BOND)=3498.552 E(ANGL)=2710.576 | | E(DIHE)=1831.510 E(IMPR)=171.430 E(VDW )=614.658 E(ELEC)=-21335.633 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=88.615 | | 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)=-3605.349 E(kin)=8871.624 temperature=499.709 | | Etotal =-12476.974 grad(E)=36.444 E(BOND)=3417.732 E(ANGL)=2671.284 | | E(DIHE)=1838.488 E(IMPR)=173.526 E(VDW )=618.516 E(ELEC)=-21305.940 | | E(HARM)=0.000 E(CDIH)=20.013 E(NCS )=0.000 E(NOE )=89.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.093 E(kin)=49.014 temperature=2.761 | | Etotal =52.851 grad(E)=0.220 E(BOND)=91.095 E(ANGL)=33.236 | | E(DIHE)=11.077 E(IMPR)=3.887 E(VDW )=25.815 E(ELEC)=82.173 | | E(HARM)=0.000 E(CDIH)=6.072 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4165.580 E(kin)=8836.995 temperature=497.759 | | Etotal =-13002.574 grad(E)=36.045 E(BOND)=3387.752 E(ANGL)=2604.893 | | E(DIHE)=1871.542 E(IMPR)=170.206 E(VDW )=840.941 E(ELEC)=-21986.566 | | E(HARM)=0.000 E(CDIH)=18.951 E(NCS )=0.000 E(NOE )=89.708 | | 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 450 steps ----------------------- | E(kin)+E(total)=750.714 E(kin)=96.655 temperature=5.444 | | Etotal =706.988 grad(E)=0.776 E(BOND)=125.518 E(ANGL)=125.660 | | E(DIHE)=20.766 E(IMPR)=11.744 E(VDW )=429.496 E(ELEC)=940.407 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=12.377 | | 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 743780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3551.946 E(kin)=8887.576 temperature=500.608 | | Etotal =-12439.522 grad(E)=36.482 E(BOND)=3528.518 E(ANGL)=2612.660 | | E(DIHE)=1871.959 E(IMPR)=178.386 E(VDW )=630.317 E(ELEC)=-21378.510 | | E(HARM)=0.000 E(CDIH)=20.063 E(NCS )=0.000 E(NOE )=97.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.440 E(kin)=8875.513 temperature=499.929 | | Etotal =-12424.954 grad(E)=36.470 E(BOND)=3408.864 E(ANGL)=2683.263 | | E(DIHE)=1846.621 E(IMPR)=172.231 E(VDW )=655.355 E(ELEC)=-21299.742 | | E(HARM)=0.000 E(CDIH)=20.845 E(NCS )=0.000 E(NOE )=87.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.315 E(kin)=43.265 temperature=2.437 | | Etotal =43.475 grad(E)=0.255 E(BOND)=89.987 E(ANGL)=50.966 | | E(DIHE)=20.488 E(IMPR)=5.616 E(VDW )=22.768 E(ELEC)=58.437 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4103.966 E(kin)=8840.846 temperature=497.976 | | Etotal =-12944.812 grad(E)=36.087 E(BOND)=3389.863 E(ANGL)=2612.730 | | E(DIHE)=1869.050 E(IMPR)=170.408 E(VDW )=822.382 E(ELEC)=-21917.884 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=89.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=735.795 E(kin)=93.428 temperature=5.262 | | Etotal =692.868 grad(E)=0.751 E(BOND)=122.594 E(ANGL)=122.572 | | E(DIHE)=22.045 E(IMPR)=11.298 E(VDW )=411.305 E(ELEC)=915.820 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=11.864 | | 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 744503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3495.364 E(kin)=8879.736 temperature=500.166 | | Etotal =-12375.100 grad(E)=36.807 E(BOND)=3568.032 E(ANGL)=2677.162 | | E(DIHE)=1848.314 E(IMPR)=165.407 E(VDW )=637.127 E(ELEC)=-21376.251 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=88.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3526.963 E(kin)=8870.253 temperature=499.632 | | Etotal =-12397.216 grad(E)=36.457 E(BOND)=3419.000 E(ANGL)=2657.859 | | E(DIHE)=1862.245 E(IMPR)=171.192 E(VDW )=631.345 E(ELEC)=-21258.011 | | E(HARM)=0.000 E(CDIH)=25.040 E(NCS )=0.000 E(NOE )=94.114 | | 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)=31.661 E(kin)=61.495 temperature=3.464 | | Etotal =66.185 grad(E)=0.331 E(BOND)=95.730 E(ANGL)=44.346 | | E(DIHE)=11.541 E(IMPR)=7.347 E(VDW )=35.836 E(ELEC)=79.506 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=9.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4051.511 E(kin)=8843.520 temperature=498.126 | | Etotal =-12895.031 grad(E)=36.121 E(BOND)=3392.512 E(ANGL)=2616.832 | | E(DIHE)=1868.431 E(IMPR)=170.480 E(VDW )=805.015 E(ELEC)=-21857.895 | | E(HARM)=0.000 E(CDIH)=19.676 E(NCS )=0.000 E(NOE )=89.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=720.959 E(kin)=91.381 temperature=5.147 | | Etotal =679.415 grad(E)=0.731 E(BOND)=120.691 E(ANGL)=118.344 | | E(DIHE)=21.395 E(IMPR)=11.000 E(VDW )=396.138 E(ELEC)=893.890 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=11.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3564.474 E(kin)=8820.282 temperature=496.818 | | Etotal =-12384.755 grad(E)=36.450 E(BOND)=3502.253 E(ANGL)=2740.880 | | E(DIHE)=1864.617 E(IMPR)=178.059 E(VDW )=711.114 E(ELEC)=-21474.003 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=72.710 | | 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)=-3586.571 E(kin)=8883.450 temperature=500.376 | | Etotal =-12470.021 grad(E)=36.330 E(BOND)=3390.825 E(ANGL)=2659.026 | | E(DIHE)=1864.347 E(IMPR)=172.207 E(VDW )=653.803 E(ELEC)=-21318.323 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=86.551 | | 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)=32.175 E(kin)=58.879 temperature=3.316 | | Etotal =58.124 grad(E)=0.295 E(BOND)=98.434 E(ANGL)=45.004 | | E(DIHE)=6.382 E(IMPR)=4.900 E(VDW )=45.556 E(ELEC)=93.892 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=7.590 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4012.766 E(kin)=8846.847 temperature=498.314 | | Etotal =-12859.613 grad(E)=36.138 E(BOND)=3392.371 E(ANGL)=2620.348 | | E(DIHE)=1868.091 E(IMPR)=170.624 E(VDW )=792.414 E(ELEC)=-21812.931 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=89.637 | | 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 600 steps ----------------------- | E(kin)+E(total)=702.187 E(kin)=89.807 temperature=5.059 | | Etotal =661.224 grad(E)=0.707 E(BOND)=118.996 E(ANGL)=114.642 | | E(DIHE)=20.598 E(IMPR)=10.637 E(VDW )=381.795 E(ELEC)=869.153 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=11.464 | | 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 747085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3647.902 E(kin)=8755.100 temperature=493.146 | | Etotal =-12403.002 grad(E)=36.816 E(BOND)=3519.979 E(ANGL)=2727.032 | | E(DIHE)=1823.077 E(IMPR)=183.485 E(VDW )=816.657 E(ELEC)=-21591.458 | | E(HARM)=0.000 E(CDIH)=25.579 E(NCS )=0.000 E(NOE )=92.648 | | 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)=-3675.638 E(kin)=8886.480 temperature=500.546 | | Etotal =-12562.118 grad(E)=36.296 E(BOND)=3394.793 E(ANGL)=2618.540 | | E(DIHE)=1836.849 E(IMPR)=176.636 E(VDW )=743.212 E(ELEC)=-21433.828 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=81.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.871 E(kin)=71.970 temperature=4.054 | | Etotal =83.837 grad(E)=0.304 E(BOND)=106.799 E(ANGL)=48.154 | | E(DIHE)=12.613 E(IMPR)=7.324 E(VDW )=31.640 E(ELEC)=91.621 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=10.549 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3986.833 E(kin)=8849.896 temperature=498.486 | | Etotal =-12836.729 grad(E)=36.151 E(BOND)=3392.558 E(ANGL)=2620.209 | | E(DIHE)=1865.688 E(IMPR)=171.086 E(VDW )=788.629 E(ELEC)=-21783.769 | | E(HARM)=0.000 E(CDIH)=19.858 E(NCS )=0.000 E(NOE )=89.012 | | 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 650 steps ----------------------- | E(kin)+E(total)=680.839 E(kin)=89.190 temperature=5.024 | | Etotal =640.632 grad(E)=0.686 E(BOND)=118.104 E(ANGL)=110.953 | | E(DIHE)=21.753 E(IMPR)=10.542 E(VDW )=367.156 E(ELEC)=841.527 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=11.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3536.478 E(kin)=8888.837 temperature=500.679 | | Etotal =-12425.315 grad(E)=36.581 E(BOND)=3411.396 E(ANGL)=2752.401 | | E(DIHE)=1859.845 E(IMPR)=178.687 E(VDW )=751.836 E(ELEC)=-21473.374 | | E(HARM)=0.000 E(CDIH)=13.954 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.682 E(kin)=8866.274 temperature=499.408 | | Etotal =-12476.956 grad(E)=36.335 E(BOND)=3405.895 E(ANGL)=2656.126 | | E(DIHE)=1847.145 E(IMPR)=175.641 E(VDW )=781.413 E(ELEC)=-21451.192 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=89.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.242 E(kin)=44.751 temperature=2.521 | | Etotal =62.495 grad(E)=0.181 E(BOND)=106.920 E(ANGL)=49.518 | | E(DIHE)=9.878 E(IMPR)=5.605 E(VDW )=33.398 E(ELEC)=93.026 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=8.695 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3959.965 E(kin)=8851.066 temperature=498.551 | | Etotal =-12811.031 grad(E)=36.164 E(BOND)=3393.510 E(ANGL)=2622.775 | | E(DIHE)=1864.363 E(IMPR)=171.412 E(VDW )=788.114 E(ELEC)=-21760.014 | | E(HARM)=0.000 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=89.068 | | 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 700 steps ----------------------- | E(kin)+E(total)=663.283 E(kin)=86.876 temperature=4.893 | | Etotal =624.467 grad(E)=0.665 E(BOND)=117.391 E(ANGL)=108.129 | | E(DIHE)=21.660 E(IMPR)=10.335 E(VDW )=353.918 E(ELEC)=815.805 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=11.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3511.535 E(kin)=8838.596 temperature=497.849 | | Etotal =-12350.131 grad(E)=36.694 E(BOND)=3367.361 E(ANGL)=2715.258 | | E(DIHE)=1845.584 E(IMPR)=189.689 E(VDW )=601.224 E(ELEC)=-21197.717 | | E(HARM)=0.000 E(CDIH)=41.434 E(NCS )=0.000 E(NOE )=87.036 | | 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)=-3610.327 E(kin)=8872.653 temperature=499.767 | | Etotal =-12482.980 grad(E)=36.305 E(BOND)=3401.891 E(ANGL)=2634.477 | | E(DIHE)=1853.330 E(IMPR)=181.685 E(VDW )=650.196 E(ELEC)=-21311.323 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=85.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.997 E(kin)=64.668 temperature=3.643 | | Etotal =82.990 grad(E)=0.314 E(BOND)=86.454 E(ANGL)=48.602 | | E(DIHE)=16.817 E(IMPR)=9.554 E(VDW )=31.173 E(ELEC)=85.947 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=7.739 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3936.656 E(kin)=8852.505 temperature=498.633 | | Etotal =-12789.161 grad(E)=36.173 E(BOND)=3394.069 E(ANGL)=2623.555 | | E(DIHE)=1863.628 E(IMPR)=172.096 E(VDW )=778.919 E(ELEC)=-21730.101 | | E(HARM)=0.000 E(CDIH)=19.835 E(NCS )=0.000 E(NOE )=88.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=646.834 E(kin)=85.744 temperature=4.830 | | Etotal =609.194 grad(E)=0.648 E(BOND)=115.605 E(ANGL)=105.254 | | E(DIHE)=21.548 E(IMPR)=10.600 E(VDW )=343.738 E(ELEC)=796.359 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=11.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3547.187 E(kin)=8857.102 temperature=498.892 | | Etotal =-12404.289 grad(E)=36.493 E(BOND)=3369.302 E(ANGL)=2607.757 | | E(DIHE)=1869.310 E(IMPR)=185.759 E(VDW )=681.651 E(ELEC)=-21221.618 | | E(HARM)=0.000 E(CDIH)=18.816 E(NCS )=0.000 E(NOE )=84.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3551.885 E(kin)=8881.297 temperature=500.254 | | Etotal =-12433.183 grad(E)=36.337 E(BOND)=3406.949 E(ANGL)=2626.726 | | E(DIHE)=1852.540 E(IMPR)=180.149 E(VDW )=591.060 E(ELEC)=-21196.371 | | E(HARM)=0.000 E(CDIH)=21.981 E(NCS )=0.000 E(NOE )=83.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.086 E(kin)=36.057 temperature=2.031 | | Etotal =37.735 grad(E)=0.168 E(BOND)=76.582 E(ANGL)=40.255 | | E(DIHE)=11.530 E(IMPR)=4.581 E(VDW )=31.298 E(ELEC)=78.932 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3912.608 E(kin)=8854.304 temperature=498.734 | | Etotal =-12766.912 grad(E)=36.183 E(BOND)=3394.874 E(ANGL)=2623.753 | | E(DIHE)=1862.935 E(IMPR)=172.600 E(VDW )=767.178 E(ELEC)=-21696.743 | | E(HARM)=0.000 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=88.522 | | 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 800 steps ----------------------- | E(kin)+E(total)=633.208 E(kin)=83.800 temperature=4.720 | | Etotal =596.185 grad(E)=0.630 E(BOND)=113.603 E(ANGL)=102.410 | | E(DIHE)=21.232 E(IMPR)=10.509 E(VDW )=336.006 E(ELEC)=782.069 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=10.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3664.044 E(kin)=8856.046 temperature=498.832 | | Etotal =-12520.090 grad(E)=35.964 E(BOND)=3339.186 E(ANGL)=2611.010 | | E(DIHE)=1859.940 E(IMPR)=176.277 E(VDW )=668.194 E(ELEC)=-21296.505 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=100.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.864 E(kin)=8889.640 temperature=500.724 | | Etotal =-12508.504 grad(E)=36.298 E(BOND)=3395.333 E(ANGL)=2621.575 | | E(DIHE)=1854.666 E(IMPR)=178.419 E(VDW )=660.849 E(ELEC)=-21323.521 | | E(HARM)=0.000 E(CDIH)=20.354 E(NCS )=0.000 E(NOE )=83.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.148 E(kin)=66.538 temperature=3.748 | | Etotal =85.190 grad(E)=0.350 E(BOND)=89.689 E(ANGL)=36.510 | | E(DIHE)=6.011 E(IMPR)=7.401 E(VDW )=33.514 E(ELEC)=77.298 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=8.056 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3895.329 E(kin)=8856.383 temperature=498.851 | | Etotal =-12751.712 grad(E)=36.190 E(BOND)=3394.901 E(ANGL)=2623.625 | | E(DIHE)=1862.448 E(IMPR)=172.942 E(VDW )=760.924 E(ELEC)=-21674.789 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=88.246 | | 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 850 steps ----------------------- | E(kin)+E(total)=618.362 E(kin)=83.300 temperature=4.692 | | Etotal =581.938 grad(E)=0.618 E(BOND)=112.337 E(ANGL)=99.748 | | E(DIHE)=20.741 E(IMPR)=10.442 E(VDW )=327.034 E(ELEC)=764.014 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3662.240 E(kin)=8887.197 temperature=500.587 | | Etotal =-12549.437 grad(E)=35.930 E(BOND)=3278.303 E(ANGL)=2620.409 | | E(DIHE)=1826.343 E(IMPR)=204.045 E(VDW )=728.456 E(ELEC)=-21323.712 | | E(HARM)=0.000 E(CDIH)=23.768 E(NCS )=0.000 E(NOE )=92.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.451 E(kin)=8877.570 temperature=500.044 | | Etotal =-12496.021 grad(E)=36.295 E(BOND)=3380.472 E(ANGL)=2633.696 | | E(DIHE)=1871.120 E(IMPR)=186.558 E(VDW )=664.168 E(ELEC)=-21341.337 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=90.730 | | 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)=44.181 E(kin)=53.305 temperature=3.002 | | Etotal =67.752 grad(E)=0.293 E(BOND)=87.697 E(ANGL)=52.852 | | E(DIHE)=15.990 E(IMPR)=6.904 E(VDW )=34.960 E(ELEC)=78.486 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3879.947 E(kin)=8857.560 temperature=498.917 | | Etotal =-12737.507 grad(E)=36.196 E(BOND)=3394.099 E(ANGL)=2624.184 | | E(DIHE)=1862.930 E(IMPR)=173.699 E(VDW )=755.548 E(ELEC)=-21656.263 | | E(HARM)=0.000 E(CDIH)=19.912 E(NCS )=0.000 E(NOE )=88.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=604.367 E(kin)=82.066 temperature=4.622 | | Etotal =568.791 grad(E)=0.605 E(BOND)=111.161 E(ANGL)=97.762 | | E(DIHE)=20.602 E(IMPR)=10.741 E(VDW )=318.698 E(ELEC)=746.636 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=10.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3704.311 E(kin)=8931.001 temperature=503.054 | | Etotal =-12635.312 grad(E)=36.105 E(BOND)=3229.255 E(ANGL)=2581.387 | | E(DIHE)=1828.809 E(IMPR)=178.158 E(VDW )=686.613 E(ELEC)=-21262.196 | | E(HARM)=0.000 E(CDIH)=21.665 E(NCS )=0.000 E(NOE )=100.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.509 E(kin)=8883.451 temperature=500.376 | | Etotal =-12497.960 grad(E)=36.349 E(BOND)=3386.497 E(ANGL)=2625.654 | | E(DIHE)=1821.044 E(IMPR)=194.853 E(VDW )=691.988 E(ELEC)=-21331.068 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=92.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.660 E(kin)=61.130 temperature=3.443 | | Etotal =75.641 grad(E)=0.322 E(BOND)=83.940 E(ANGL)=52.418 | | E(DIHE)=13.284 E(IMPR)=7.223 E(VDW )=17.714 E(ELEC)=69.909 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=5.701 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3865.976 E(kin)=8858.923 temperature=498.994 | | Etotal =-12724.899 grad(E)=36.204 E(BOND)=3393.699 E(ANGL)=2624.262 | | E(DIHE)=1860.726 E(IMPR)=174.812 E(VDW )=752.203 E(ELEC)=-21639.148 | | E(HARM)=0.000 E(CDIH)=19.933 E(NCS )=0.000 E(NOE )=88.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=591.293 E(kin)=81.305 temperature=4.580 | | Etotal =556.469 grad(E)=0.594 E(BOND)=109.909 E(ANGL)=95.912 | | E(DIHE)=22.335 E(IMPR)=11.591 E(VDW )=310.549 E(ELEC)=730.517 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=10.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3582.890 E(kin)=8911.345 temperature=501.947 | | Etotal =-12494.234 grad(E)=36.469 E(BOND)=3241.784 E(ANGL)=2660.955 | | E(DIHE)=1827.853 E(IMPR)=190.015 E(VDW )=684.143 E(ELEC)=-21205.492 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=94.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.350 E(kin)=8863.551 temperature=499.255 | | Etotal =-12482.902 grad(E)=36.333 E(BOND)=3389.554 E(ANGL)=2607.451 | | E(DIHE)=1826.593 E(IMPR)=189.469 E(VDW )=704.988 E(ELEC)=-21310.106 | | E(HARM)=0.000 E(CDIH)=19.965 E(NCS )=0.000 E(NOE )=89.185 | | 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)=47.786 E(kin)=56.847 temperature=3.202 | | Etotal =67.474 grad(E)=0.349 E(BOND)=80.973 E(ANGL)=50.439 | | E(DIHE)=4.545 E(IMPR)=4.955 E(VDW )=27.608 E(ELEC)=60.029 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=5.904 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3853.645 E(kin)=8859.154 temperature=499.007 | | Etotal =-12712.799 grad(E)=36.210 E(BOND)=3393.492 E(ANGL)=2623.421 | | E(DIHE)=1859.019 E(IMPR)=175.545 E(VDW )=749.842 E(ELEC)=-21622.696 | | E(HARM)=0.000 E(CDIH)=19.935 E(NCS )=0.000 E(NOE )=88.643 | | 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 1000 steps ----------------------- | E(kin)+E(total)=578.920 E(kin)=80.265 temperature=4.521 | | Etotal =545.146 grad(E)=0.585 E(BOND)=108.650 E(ANGL)=94.232 | | E(DIHE)=23.028 E(IMPR)=11.793 E(VDW )=302.923 E(ELEC)=715.748 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.459 | | 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 760334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3749.972 E(kin)=8775.880 temperature=494.316 | | Etotal =-12525.852 grad(E)=36.747 E(BOND)=3338.628 E(ANGL)=2655.815 | | E(DIHE)=1791.050 E(IMPR)=175.887 E(VDW )=651.632 E(ELEC)=-21243.667 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=93.790 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3669.801 E(kin)=8895.874 temperature=501.075 | | Etotal =-12565.675 grad(E)=36.236 E(BOND)=3381.717 E(ANGL)=2585.359 | | E(DIHE)=1820.116 E(IMPR)=183.385 E(VDW )=714.625 E(ELEC)=-21360.851 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=93.317 | | 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)=39.832 E(kin)=60.382 temperature=3.401 | | Etotal =71.209 grad(E)=0.363 E(BOND)=68.585 E(ANGL)=51.260 | | E(DIHE)=15.308 E(IMPR)=5.601 E(VDW )=35.839 E(ELEC)=70.746 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=8.823 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3844.890 E(kin)=8860.903 temperature=499.106 | | Etotal =-12705.793 grad(E)=36.212 E(BOND)=3392.931 E(ANGL)=2621.609 | | E(DIHE)=1857.166 E(IMPR)=175.918 E(VDW )=748.165 E(ELEC)=-21610.227 | | E(HARM)=0.000 E(CDIH)=19.779 E(NCS )=0.000 E(NOE )=88.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=566.390 E(kin)=79.815 temperature=4.496 | | Etotal =533.157 grad(E)=0.577 E(BOND)=107.112 E(ANGL)=92.993 | | E(DIHE)=24.183 E(IMPR)=11.693 E(VDW )=295.821 E(ELEC)=700.891 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.434 | | 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 761455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3642.109 E(kin)=8942.333 temperature=503.692 | | Etotal =-12584.442 grad(E)=36.306 E(BOND)=3233.549 E(ANGL)=2625.377 | | E(DIHE)=1806.399 E(IMPR)=193.125 E(VDW )=648.790 E(ELEC)=-21217.876 | | E(HARM)=0.000 E(CDIH)=33.518 E(NCS )=0.000 E(NOE )=92.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3650.489 E(kin)=8866.980 temperature=499.448 | | Etotal =-12517.469 grad(E)=36.238 E(BOND)=3387.850 E(ANGL)=2588.344 | | E(DIHE)=1801.209 E(IMPR)=184.657 E(VDW )=700.043 E(ELEC)=-21292.215 | | E(HARM)=0.000 E(CDIH)=18.993 E(NCS )=0.000 E(NOE )=93.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.917 E(kin)=61.292 temperature=3.452 | | Etotal =76.502 grad(E)=0.278 E(BOND)=89.692 E(ANGL)=46.616 | | E(DIHE)=11.161 E(IMPR)=5.679 E(VDW )=24.140 E(ELEC)=65.236 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=7.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3836.054 E(kin)=8861.179 temperature=499.121 | | Etotal =-12697.233 grad(E)=36.213 E(BOND)=3392.700 E(ANGL)=2620.097 | | E(DIHE)=1854.623 E(IMPR)=176.315 E(VDW )=745.978 E(ELEC)=-21595.772 | | E(HARM)=0.000 E(CDIH)=19.743 E(NCS )=0.000 E(NOE )=89.083 | | 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 1100 steps ----------------------- | E(kin)+E(total)=555.000 E(kin)=79.078 temperature=4.454 | | Etotal =522.628 grad(E)=0.567 E(BOND)=106.387 E(ANGL)=91.659 | | E(DIHE)=26.453 E(IMPR)=11.631 E(VDW )=289.240 E(ELEC)=688.113 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3750.555 E(kin)=8874.792 temperature=499.888 | | Etotal =-12625.347 grad(E)=36.177 E(BOND)=3372.991 E(ANGL)=2476.681 | | E(DIHE)=1826.665 E(IMPR)=171.424 E(VDW )=643.789 E(ELEC)=-21235.314 | | E(HARM)=0.000 E(CDIH)=16.928 E(NCS )=0.000 E(NOE )=101.489 | | 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)=-3680.849 E(kin)=8887.677 temperature=500.614 | | Etotal =-12568.526 grad(E)=36.208 E(BOND)=3378.195 E(ANGL)=2588.078 | | E(DIHE)=1812.998 E(IMPR)=186.977 E(VDW )=690.581 E(ELEC)=-21331.615 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=88.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.611 E(kin)=62.167 temperature=3.502 | | Etotal =71.127 grad(E)=0.231 E(BOND)=89.666 E(ANGL)=43.665 | | E(DIHE)=12.691 E(IMPR)=5.528 E(VDW )=48.117 E(ELEC)=61.102 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=8.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3829.306 E(kin)=8862.331 temperature=499.186 | | Etotal =-12691.637 grad(E)=36.213 E(BOND)=3392.070 E(ANGL)=2618.705 | | E(DIHE)=1852.813 E(IMPR)=176.779 E(VDW )=743.569 E(ELEC)=-21584.287 | | E(HARM)=0.000 E(CDIH)=19.676 E(NCS )=0.000 E(NOE )=89.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=543.770 E(kin)=78.604 temperature=4.428 | | Etotal =512.029 grad(E)=0.556 E(BOND)=105.756 E(ANGL)=90.342 | | E(DIHE)=27.357 E(IMPR)=11.639 E(VDW )=283.285 E(ELEC)=675.261 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=10.295 | | 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 762481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3658.659 E(kin)=8815.676 temperature=496.558 | | Etotal =-12474.335 grad(E)=36.241 E(BOND)=3336.193 E(ANGL)=2597.579 | | E(DIHE)=1830.572 E(IMPR)=178.065 E(VDW )=580.763 E(ELEC)=-21104.539 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=91.362 | | 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)=-3685.566 E(kin)=8864.228 temperature=499.293 | | Etotal =-12549.794 grad(E)=36.141 E(BOND)=3348.256 E(ANGL)=2564.777 | | E(DIHE)=1832.921 E(IMPR)=180.735 E(VDW )=664.405 E(ELEC)=-21246.588 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=88.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.274 E(kin)=54.130 temperature=3.049 | | Etotal =67.396 grad(E)=0.178 E(BOND)=84.787 E(ANGL)=27.306 | | E(DIHE)=6.418 E(IMPR)=8.907 E(VDW )=46.609 E(ELEC)=81.176 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3823.317 E(kin)=8862.410 temperature=499.190 | | Etotal =-12685.727 grad(E)=36.210 E(BOND)=3390.244 E(ANGL)=2616.458 | | E(DIHE)=1851.984 E(IMPR)=176.944 E(VDW )=740.271 E(ELEC)=-21570.216 | | E(HARM)=0.000 E(CDIH)=19.579 E(NCS )=0.000 E(NOE )=89.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=533.190 E(kin)=77.739 temperature=4.379 | | Etotal =502.237 grad(E)=0.546 E(BOND)=105.331 E(ANGL)=89.268 | | E(DIHE)=27.106 E(IMPR)=11.565 E(VDW )=277.934 E(ELEC)=664.685 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=10.192 | | 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 762098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3656.682 E(kin)=8885.587 temperature=500.496 | | Etotal =-12542.269 grad(E)=36.202 E(BOND)=3284.302 E(ANGL)=2568.146 | | E(DIHE)=1808.295 E(IMPR)=213.708 E(VDW )=548.979 E(ELEC)=-21080.872 | | E(HARM)=0.000 E(CDIH)=21.540 E(NCS )=0.000 E(NOE )=93.632 | | 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)=-3638.507 E(kin)=8878.270 temperature=500.084 | | Etotal =-12516.777 grad(E)=36.164 E(BOND)=3346.089 E(ANGL)=2570.786 | | E(DIHE)=1815.595 E(IMPR)=197.350 E(VDW )=595.809 E(ELEC)=-21149.660 | | E(HARM)=0.000 E(CDIH)=18.557 E(NCS )=0.000 E(NOE )=88.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.180 E(kin)=38.446 temperature=2.166 | | Etotal =41.217 grad(E)=0.163 E(BOND)=73.104 E(ANGL)=25.239 | | E(DIHE)=6.392 E(IMPR)=16.621 E(VDW )=47.544 E(ELEC)=65.220 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=2.798 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3815.924 E(kin)=8863.045 temperature=499.226 | | Etotal =-12678.969 grad(E)=36.208 E(BOND)=3388.478 E(ANGL)=2614.631 | | E(DIHE)=1850.529 E(IMPR)=177.760 E(VDW )=734.492 E(ELEC)=-21553.394 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=88.997 | | 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 1250 steps ----------------------- | E(kin)+E(total)=523.686 E(kin)=76.619 temperature=4.316 | | Etotal =493.271 grad(E)=0.536 E(BOND)=104.592 E(ANGL)=88.066 | | E(DIHE)=27.529 E(IMPR)=12.468 E(VDW )=273.951 E(ELEC)=656.579 | | E(HARM)=0.000 E(CDIH)=5.481 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 | ------------------------------------------------------------------------------- NBONDS: found 761836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3670.622 E(kin)=8918.768 temperature=502.365 | | Etotal =-12589.389 grad(E)=36.142 E(BOND)=3341.360 E(ANGL)=2669.053 | | E(DIHE)=1831.126 E(IMPR)=181.750 E(VDW )=598.052 E(ELEC)=-21316.723 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=88.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.454 E(kin)=8880.088 temperature=500.186 | | Etotal =-12524.542 grad(E)=36.119 E(BOND)=3350.746 E(ANGL)=2583.129 | | E(DIHE)=1830.132 E(IMPR)=189.187 E(VDW )=621.331 E(ELEC)=-21204.179 | | E(HARM)=0.000 E(CDIH)=18.491 E(NCS )=0.000 E(NOE )=86.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.301 E(kin)=46.992 temperature=2.647 | | Etotal =48.819 grad(E)=0.206 E(BOND)=65.437 E(ANGL)=46.238 | | E(DIHE)=9.772 E(IMPR)=9.729 E(VDW )=57.491 E(ELEC)=72.455 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=7.239 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3809.329 E(kin)=8863.700 temperature=499.263 | | Etotal =-12673.029 grad(E)=36.204 E(BOND)=3387.027 E(ANGL)=2613.419 | | E(DIHE)=1849.744 E(IMPR)=178.199 E(VDW )=730.140 E(ELEC)=-21539.962 | | E(HARM)=0.000 E(CDIH)=19.498 E(NCS )=0.000 E(NOE )=88.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=514.582 E(kin)=75.765 temperature=4.268 | | Etotal =484.698 grad(E)=0.527 E(BOND)=103.615 E(ANGL)=87.042 | | E(DIHE)=27.345 E(IMPR)=12.567 E(VDW )=269.747 E(ELEC)=647.477 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3708.190 E(kin)=8880.381 temperature=500.203 | | Etotal =-12588.571 grad(E)=35.678 E(BOND)=3325.107 E(ANGL)=2601.555 | | E(DIHE)=1830.293 E(IMPR)=177.859 E(VDW )=587.732 E(ELEC)=-21217.381 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=87.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3751.096 E(kin)=8879.094 temperature=500.130 | | Etotal =-12630.191 grad(E)=36.028 E(BOND)=3329.025 E(ANGL)=2549.383 | | E(DIHE)=1821.450 E(IMPR)=180.276 E(VDW )=613.257 E(ELEC)=-21232.693 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=92.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.150 E(kin)=82.398 temperature=4.641 | | Etotal =95.193 grad(E)=0.318 E(BOND)=69.207 E(ANGL)=56.798 | | E(DIHE)=8.702 E(IMPR)=7.915 E(VDW )=15.114 E(ELEC)=72.304 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=6.644 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3807.173 E(kin)=8864.270 temperature=499.295 | | Etotal =-12671.443 grad(E)=36.198 E(BOND)=3384.878 E(ANGL)=2611.047 | | E(DIHE)=1848.696 E(IMPR)=178.276 E(VDW )=725.811 E(ELEC)=-21528.582 | | E(HARM)=0.000 E(CDIH)=19.404 E(NCS )=0.000 E(NOE )=89.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=505.224 E(kin)=76.077 temperature=4.285 | | Etotal =476.058 grad(E)=0.522 E(BOND)=103.130 E(ANGL)=86.956 | | E(DIHE)=27.412 E(IMPR)=12.432 E(VDW )=265.639 E(ELEC)=638.170 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=9.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3716.398 E(kin)=8897.459 temperature=501.165 | | Etotal =-12613.857 grad(E)=35.702 E(BOND)=3367.525 E(ANGL)=2540.759 | | E(DIHE)=1845.320 E(IMPR)=184.654 E(VDW )=681.252 E(ELEC)=-21335.419 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=85.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3698.031 E(kin)=8878.482 temperature=500.096 | | Etotal =-12576.514 grad(E)=36.087 E(BOND)=3348.606 E(ANGL)=2547.971 | | E(DIHE)=1838.601 E(IMPR)=182.978 E(VDW )=674.619 E(ELEC)=-21273.925 | | E(HARM)=0.000 E(CDIH)=19.161 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.102 E(kin)=58.281 temperature=3.283 | | Etotal =60.948 grad(E)=0.389 E(BOND)=80.552 E(ANGL)=50.100 | | E(DIHE)=9.720 E(IMPR)=7.408 E(VDW )=55.159 E(ELEC)=91.507 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=7.697 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3803.275 E(kin)=8864.778 temperature=499.324 | | Etotal =-12668.053 grad(E)=36.194 E(BOND)=3383.583 E(ANGL)=2608.795 | | E(DIHE)=1848.336 E(IMPR)=178.444 E(VDW )=723.983 E(ELEC)=-21519.487 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=88.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=496.541 E(kin)=75.559 temperature=4.256 | | Etotal =467.954 grad(E)=0.518 E(BOND)=102.630 E(ANGL)=86.707 | | E(DIHE)=27.045 E(IMPR)=12.319 E(VDW )=261.234 E(ELEC)=628.688 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=9.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3697.412 E(kin)=8722.298 temperature=491.298 | | Etotal =-12419.710 grad(E)=36.410 E(BOND)=3450.120 E(ANGL)=2598.936 | | E(DIHE)=1808.891 E(IMPR)=178.410 E(VDW )=680.920 E(ELEC)=-21248.033 | | E(HARM)=0.000 E(CDIH)=27.693 E(NCS )=0.000 E(NOE )=83.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.869 E(kin)=8871.844 temperature=499.722 | | Etotal =-12581.713 grad(E)=36.046 E(BOND)=3340.994 E(ANGL)=2570.281 | | E(DIHE)=1808.263 E(IMPR)=183.009 E(VDW )=674.130 E(ELEC)=-21273.856 | | E(HARM)=0.000 E(CDIH)=17.678 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)=28.383 E(kin)=66.576 temperature=3.750 | | Etotal =72.813 grad(E)=0.392 E(BOND)=77.048 E(ANGL)=54.570 | | E(DIHE)=11.006 E(IMPR)=5.360 E(VDW )=15.464 E(ELEC)=70.862 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3800.054 E(kin)=8865.021 temperature=499.338 | | Etotal =-12665.075 grad(E)=36.189 E(BOND)=3382.114 E(ANGL)=2607.467 | | E(DIHE)=1846.954 E(IMPR)=178.602 E(VDW )=722.264 E(ELEC)=-21511.017 | | E(HARM)=0.000 E(CDIH)=19.336 E(NCS )=0.000 E(NOE )=89.206 | | 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 1450 steps ----------------------- | E(kin)+E(total)=488.231 E(kin)=75.279 temperature=4.240 | | Etotal =460.283 grad(E)=0.515 E(BOND)=102.151 E(ANGL)=86.086 | | E(DIHE)=27.638 E(IMPR)=12.174 E(VDW )=256.867 E(ELEC)=619.517 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=9.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3615.766 E(kin)=8831.644 temperature=497.458 | | Etotal =-12447.410 grad(E)=36.491 E(BOND)=3458.576 E(ANGL)=2516.476 | | E(DIHE)=1835.676 E(IMPR)=179.764 E(VDW )=618.476 E(ELEC)=-21177.826 | | E(HARM)=0.000 E(CDIH)=24.359 E(NCS )=0.000 E(NOE )=97.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.919 E(kin)=8870.247 temperature=499.632 | | Etotal =-12484.166 grad(E)=36.139 E(BOND)=3348.609 E(ANGL)=2549.425 | | E(DIHE)=1825.973 E(IMPR)=184.331 E(VDW )=649.414 E(ELEC)=-21152.633 | | E(HARM)=0.000 E(CDIH)=18.452 E(NCS )=0.000 E(NOE )=92.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.357 E(kin)=54.710 temperature=3.082 | | Etotal =58.791 grad(E)=0.294 E(BOND)=87.057 E(ANGL)=53.644 | | E(DIHE)=10.855 E(IMPR)=5.687 E(VDW )=22.303 E(ELEC)=66.306 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=8.376 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3793.849 E(kin)=8865.196 temperature=499.347 | | Etotal =-12659.045 grad(E)=36.187 E(BOND)=3380.998 E(ANGL)=2605.532 | | E(DIHE)=1846.255 E(IMPR)=178.793 E(VDW )=719.835 E(ELEC)=-21499.071 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=89.308 | | 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 1500 steps ----------------------- | E(kin)+E(total)=481.225 E(kin)=74.690 temperature=4.207 | | Etotal =453.837 grad(E)=0.510 E(BOND)=101.862 E(ANGL)=85.839 | | E(DIHE)=27.505 E(IMPR)=12.058 E(VDW )=252.921 E(ELEC)=612.612 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=9.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3581.344 E(kin)=8795.872 temperature=495.443 | | Etotal =-12377.216 grad(E)=36.381 E(BOND)=3454.160 E(ANGL)=2552.614 | | E(DIHE)=1811.972 E(IMPR)=185.519 E(VDW )=669.602 E(ELEC)=-21158.198 | | E(HARM)=0.000 E(CDIH)=18.917 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.311 E(kin)=8871.627 temperature=499.710 | | Etotal =-12565.938 grad(E)=36.050 E(BOND)=3324.689 E(ANGL)=2518.872 | | E(DIHE)=1828.495 E(IMPR)=178.943 E(VDW )=602.437 E(ELEC)=-21128.004 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=89.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.063 E(kin)=60.371 temperature=3.401 | | Etotal =78.707 grad(E)=0.272 E(BOND)=81.353 E(ANGL)=42.816 | | E(DIHE)=7.378 E(IMPR)=4.947 E(VDW )=39.149 E(ELEC)=65.787 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3790.638 E(kin)=8865.403 temperature=499.359 | | Etotal =-12656.042 grad(E)=36.183 E(BOND)=3379.181 E(ANGL)=2602.736 | | E(DIHE)=1845.682 E(IMPR)=178.797 E(VDW )=716.048 E(ELEC)=-21487.101 | | E(HARM)=0.000 E(CDIH)=19.302 E(NCS )=0.000 E(NOE )=89.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=473.792 E(kin)=74.280 temperature=4.184 | | Etotal =446.984 grad(E)=0.504 E(BOND)=101.753 E(ANGL)=86.164 | | E(DIHE)=27.271 E(IMPR)=11.895 E(VDW )=249.770 E(ELEC)=606.321 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=9.760 | | 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 760641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3711.219 E(kin)=8891.646 temperature=500.837 | | Etotal =-12602.865 grad(E)=36.049 E(BOND)=3474.503 E(ANGL)=2491.755 | | E(DIHE)=1812.824 E(IMPR)=204.244 E(VDW )=534.687 E(ELEC)=-21230.513 | | E(HARM)=0.000 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=91.296 | | 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)=-3646.030 E(kin)=8895.737 temperature=501.068 | | Etotal =-12541.768 grad(E)=36.035 E(BOND)=3324.773 E(ANGL)=2573.876 | | E(DIHE)=1798.728 E(IMPR)=188.846 E(VDW )=599.605 E(ELEC)=-21138.862 | | E(HARM)=0.000 E(CDIH)=17.191 E(NCS )=0.000 E(NOE )=94.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.151 E(kin)=49.177 temperature=2.770 | | Etotal =76.878 grad(E)=0.246 E(BOND)=85.824 E(ANGL)=36.444 | | E(DIHE)=7.645 E(IMPR)=6.445 E(VDW )=47.194 E(ELEC)=62.310 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=9.859 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3786.119 E(kin)=8866.351 temperature=499.412 | | Etotal =-12652.470 grad(E)=36.178 E(BOND)=3377.481 E(ANGL)=2601.835 | | E(DIHE)=1844.214 E(IMPR)=179.112 E(VDW )=712.409 E(ELEC)=-21476.219 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=89.461 | | 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 1600 steps ----------------------- | E(kin)+E(total)=467.142 E(kin)=73.814 temperature=4.158 | | Etotal =440.603 grad(E)=0.499 E(BOND)=101.734 E(ANGL)=85.199 | | E(DIHE)=28.090 E(IMPR)=11.893 E(VDW )=246.811 E(ELEC)=599.941 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=9.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3642.913 E(kin)=8809.581 temperature=496.215 | | Etotal =-12452.494 grad(E)=36.120 E(BOND)=3484.219 E(ANGL)=2519.376 | | E(DIHE)=1797.635 E(IMPR)=195.117 E(VDW )=650.744 E(ELEC)=-21218.355 | | E(HARM)=0.000 E(CDIH)=19.388 E(NCS )=0.000 E(NOE )=99.381 | | 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)=-3702.452 E(kin)=8865.880 temperature=499.386 | | Etotal =-12568.332 grad(E)=35.961 E(BOND)=3322.183 E(ANGL)=2545.163 | | E(DIHE)=1811.313 E(IMPR)=202.868 E(VDW )=603.089 E(ELEC)=-21168.420 | | E(HARM)=0.000 E(CDIH)=18.264 E(NCS )=0.000 E(NOE )=97.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.367 E(kin)=37.449 temperature=2.109 | | Etotal =49.548 grad(E)=0.142 E(BOND)=79.655 E(ANGL)=36.207 | | E(DIHE)=12.631 E(IMPR)=5.741 E(VDW )=29.174 E(ELEC)=46.128 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=6.580 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3783.584 E(kin)=8866.337 temperature=499.412 | | Etotal =-12649.921 grad(E)=36.172 E(BOND)=3375.805 E(ANGL)=2600.117 | | E(DIHE)=1843.217 E(IMPR)=179.831 E(VDW )=709.097 E(ELEC)=-21466.891 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=89.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=460.258 E(kin)=72.979 temperature=4.111 | | Etotal =434.201 grad(E)=0.493 E(BOND)=101.579 E(ANGL)=84.694 | | E(DIHE)=28.316 E(IMPR)=12.439 E(VDW )=243.817 E(ELEC)=593.187 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=9.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3554.577 E(kin)=8967.947 temperature=505.135 | | Etotal =-12522.524 grad(E)=35.831 E(BOND)=3301.619 E(ANGL)=2535.193 | | E(DIHE)=1844.122 E(IMPR)=178.737 E(VDW )=663.147 E(ELEC)=-21142.149 | | E(HARM)=0.000 E(CDIH)=18.292 E(NCS )=0.000 E(NOE )=78.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3584.391 E(kin)=8869.148 temperature=499.570 | | Etotal =-12453.540 grad(E)=36.055 E(BOND)=3323.399 E(ANGL)=2528.744 | | E(DIHE)=1829.736 E(IMPR)=188.182 E(VDW )=672.289 E(ELEC)=-21100.420 | | E(HARM)=0.000 E(CDIH)=17.647 E(NCS )=0.000 E(NOE )=86.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.403 E(kin)=39.103 temperature=2.203 | | Etotal =46.939 grad(E)=0.166 E(BOND)=81.661 E(ANGL)=46.903 | | E(DIHE)=11.310 E(IMPR)=6.986 E(VDW )=20.185 E(ELEC)=51.802 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=6.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3777.725 E(kin)=8866.419 temperature=499.416 | | Etotal =-12644.145 grad(E)=36.168 E(BOND)=3374.264 E(ANGL)=2598.018 | | E(DIHE)=1842.821 E(IMPR)=180.077 E(VDW )=708.014 E(ELEC)=-21456.113 | | E(HARM)=0.000 E(CDIH)=19.161 E(NCS )=0.000 E(NOE )=89.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=454.722 E(kin)=72.211 temperature=4.067 | | Etotal =429.129 grad(E)=0.487 E(BOND)=101.437 E(ANGL)=84.689 | | E(DIHE)=28.056 E(IMPR)=12.394 E(VDW )=240.310 E(ELEC)=587.736 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=9.736 | | 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 759836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3674.272 E(kin)=8832.078 temperature=497.482 | | Etotal =-12506.350 grad(E)=36.080 E(BOND)=3294.670 E(ANGL)=2585.430 | | E(DIHE)=1808.049 E(IMPR)=183.810 E(VDW )=625.953 E(ELEC)=-21103.422 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=83.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3627.148 E(kin)=8890.032 temperature=500.746 | | Etotal =-12517.179 grad(E)=35.938 E(BOND)=3319.037 E(ANGL)=2557.671 | | E(DIHE)=1820.899 E(IMPR)=184.172 E(VDW )=670.491 E(ELEC)=-21177.005 | | E(HARM)=0.000 E(CDIH)=20.108 E(NCS )=0.000 E(NOE )=87.449 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.872 E(kin)=56.109 temperature=3.160 | | Etotal =58.453 grad(E)=0.260 E(BOND)=95.241 E(ANGL)=64.207 | | E(DIHE)=17.302 E(IMPR)=4.335 E(VDW )=50.929 E(ELEC)=72.574 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=7.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3773.423 E(kin)=8867.094 temperature=499.454 | | Etotal =-12640.517 grad(E)=36.162 E(BOND)=3372.686 E(ANGL)=2596.865 | | E(DIHE)=1842.195 E(IMPR)=180.194 E(VDW )=706.942 E(ELEC)=-21448.138 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=89.551 | | 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 1750 steps ----------------------- | E(kin)+E(total)=448.909 E(kin)=71.909 temperature=4.050 | | Etotal =423.598 grad(E)=0.484 E(BOND)=101.682 E(ANGL)=84.441 | | E(DIHE)=28.046 E(IMPR)=12.256 E(VDW )=237.091 E(ELEC)=581.272 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=9.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3732.490 E(kin)=8856.023 temperature=498.831 | | Etotal =-12588.513 grad(E)=35.568 E(BOND)=3225.921 E(ANGL)=2511.781 | | E(DIHE)=1820.426 E(IMPR)=182.421 E(VDW )=619.893 E(ELEC)=-21066.415 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=101.002 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3712.300 E(kin)=8883.356 temperature=500.370 | | Etotal =-12595.656 grad(E)=35.763 E(BOND)=3306.668 E(ANGL)=2539.889 | | E(DIHE)=1805.136 E(IMPR)=185.900 E(VDW )=602.807 E(ELEC)=-21142.238 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=89.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.948 E(kin)=45.916 temperature=2.586 | | Etotal =55.013 grad(E)=0.173 E(BOND)=79.206 E(ANGL)=38.438 | | E(DIHE)=8.964 E(IMPR)=6.197 E(VDW )=19.907 E(ELEC)=66.045 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=5.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3771.725 E(kin)=8867.546 temperature=499.480 | | Etotal =-12639.271 grad(E)=36.151 E(BOND)=3370.852 E(ANGL)=2595.283 | | E(DIHE)=1841.165 E(IMPR)=180.353 E(VDW )=704.049 E(ELEC)=-21439.641 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=89.547 | | 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 1800 steps ----------------------- | E(kin)+E(total)=442.789 E(kin)=71.365 temperature=4.020 | | Etotal =417.839 grad(E)=0.482 E(BOND)=101.705 E(ANGL)=84.029 | | E(DIHE)=28.355 E(IMPR)=12.165 E(VDW )=234.424 E(ELEC)=575.448 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3635.856 E(kin)=8831.230 temperature=497.434 | | Etotal =-12467.085 grad(E)=35.940 E(BOND)=3269.054 E(ANGL)=2541.500 | | E(DIHE)=1835.433 E(IMPR)=178.689 E(VDW )=575.383 E(ELEC)=-20954.353 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=72.145 | | 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)=-3676.003 E(kin)=8864.816 temperature=499.326 | | Etotal =-12540.819 grad(E)=35.792 E(BOND)=3303.287 E(ANGL)=2510.480 | | E(DIHE)=1826.763 E(IMPR)=180.019 E(VDW )=567.483 E(ELEC)=-21029.150 | | E(HARM)=0.000 E(CDIH)=17.091 E(NCS )=0.000 E(NOE )=83.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.040 E(kin)=41.255 temperature=2.324 | | Etotal =43.824 grad(E)=0.190 E(BOND)=75.429 E(ANGL)=43.438 | | E(DIHE)=6.080 E(IMPR)=3.625 E(VDW )=26.855 E(ELEC)=76.332 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3769.138 E(kin)=8867.472 temperature=499.476 | | Etotal =-12636.610 grad(E)=36.141 E(BOND)=3369.026 E(ANGL)=2592.991 | | E(DIHE)=1840.776 E(IMPR)=180.343 E(VDW )=700.358 E(ELEC)=-21428.547 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=89.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=437.053 E(kin)=70.722 temperature=3.984 | | Etotal =412.526 grad(E)=0.480 E(BOND)=101.677 E(ANGL)=84.322 | | E(DIHE)=28.085 E(IMPR)=12.015 E(VDW )=232.334 E(ELEC)=571.646 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=9.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3548.357 E(kin)=8883.725 temperature=500.391 | | Etotal =-12432.081 grad(E)=36.047 E(BOND)=3278.930 E(ANGL)=2606.033 | | E(DIHE)=1822.843 E(IMPR)=209.052 E(VDW )=566.346 E(ELEC)=-21042.299 | | E(HARM)=0.000 E(CDIH)=21.153 E(NCS )=0.000 E(NOE )=105.861 | | 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)=-3597.262 E(kin)=8867.883 temperature=499.499 | | Etotal =-12465.146 grad(E)=35.885 E(BOND)=3312.418 E(ANGL)=2549.768 | | E(DIHE)=1835.686 E(IMPR)=189.672 E(VDW )=565.121 E(ELEC)=-21029.036 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=93.095 | | 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)=39.018 E(kin)=38.738 temperature=2.182 | | Etotal =53.937 grad(E)=0.190 E(BOND)=86.690 E(ANGL)=44.357 | | E(DIHE)=9.333 E(IMPR)=9.736 E(VDW )=15.131 E(ELEC)=81.078 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=14.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3764.615 E(kin)=8867.483 temperature=499.476 | | Etotal =-12632.098 grad(E)=36.134 E(BOND)=3367.536 E(ANGL)=2591.853 | | E(DIHE)=1840.642 E(IMPR)=180.589 E(VDW )=696.800 E(ELEC)=-21418.033 | | E(HARM)=0.000 E(CDIH)=19.042 E(NCS )=0.000 E(NOE )=89.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=432.187 E(kin)=70.067 temperature=3.947 | | Etotal =408.080 grad(E)=0.477 E(BOND)=101.716 E(ANGL)=83.801 | | E(DIHE)=27.766 E(IMPR)=12.053 E(VDW )=230.290 E(ELEC)=567.840 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3567.902 E(kin)=8923.141 temperature=502.611 | | Etotal =-12491.044 grad(E)=36.069 E(BOND)=3243.060 E(ANGL)=2528.220 | | E(DIHE)=1812.873 E(IMPR)=186.037 E(VDW )=528.551 E(ELEC)=-20896.175 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=92.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3574.208 E(kin)=8880.893 temperature=500.232 | | Etotal =-12455.101 grad(E)=35.852 E(BOND)=3297.977 E(ANGL)=2579.629 | | E(DIHE)=1820.416 E(IMPR)=195.858 E(VDW )=537.743 E(ELEC)=-21001.974 | | E(HARM)=0.000 E(CDIH)=20.179 E(NCS )=0.000 E(NOE )=95.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.450 E(kin)=44.345 temperature=2.498 | | Etotal =45.897 grad(E)=0.124 E(BOND)=70.733 E(ANGL)=42.551 | | E(DIHE)=13.338 E(IMPR)=4.596 E(VDW )=23.316 E(ELEC)=53.231 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3759.733 E(kin)=8867.827 temperature=499.496 | | Etotal =-12627.560 grad(E)=36.127 E(BOND)=3365.753 E(ANGL)=2591.540 | | E(DIHE)=1840.123 E(IMPR)=180.980 E(VDW )=692.721 E(ELEC)=-21407.365 | | E(HARM)=0.000 E(CDIH)=19.071 E(NCS )=0.000 E(NOE )=89.617 | | 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 1950 steps ----------------------- | E(kin)+E(total)=427.690 E(kin)=69.559 temperature=3.918 | | Etotal =403.851 grad(E)=0.473 E(BOND)=101.636 E(ANGL)=83.023 | | E(DIHE)=27.676 E(IMPR)=12.162 E(VDW )=228.735 E(ELEC)=564.422 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=9.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3475.278 E(kin)=8925.815 temperature=502.762 | | Etotal =-12401.092 grad(E)=35.863 E(BOND)=3210.311 E(ANGL)=2593.198 | | E(DIHE)=1822.650 E(IMPR)=193.348 E(VDW )=672.454 E(ELEC)=-21010.222 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=98.807 | | 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)=-3511.931 E(kin)=8864.462 temperature=499.306 | | Etotal =-12376.393 grad(E)=35.902 E(BOND)=3326.206 E(ANGL)=2557.106 | | E(DIHE)=1814.263 E(IMPR)=188.445 E(VDW )=613.632 E(ELEC)=-20984.729 | | E(HARM)=0.000 E(CDIH)=18.894 E(NCS )=0.000 E(NOE )=89.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.774 E(kin)=42.029 temperature=2.367 | | Etotal =53.785 grad(E)=0.192 E(BOND)=71.396 E(ANGL)=38.064 | | E(DIHE)=8.972 E(IMPR)=5.573 E(VDW )=50.068 E(ELEC)=67.251 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3753.538 E(kin)=8867.743 temperature=499.491 | | Etotal =-12621.281 grad(E)=36.121 E(BOND)=3364.764 E(ANGL)=2590.679 | | E(DIHE)=1839.477 E(IMPR)=181.167 E(VDW )=690.744 E(ELEC)=-21396.799 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=89.621 | | 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 2000 steps ----------------------- | E(kin)+E(total)=424.137 E(kin)=69.007 temperature=3.887 | | Etotal =400.785 grad(E)=0.469 E(BOND)=101.179 E(ANGL)=82.375 | | E(DIHE)=27.661 E(IMPR)=12.098 E(VDW )=226.333 E(ELEC)=561.315 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=9.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.00975 0.03114 0.04053 ang. mom. [amu A/ps] : -42397.35094 5047.79214 157480.49027 kin. ener. [Kcal/mol] : 0.96356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 751841 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)=-808.262 E(kin)=8790.423 temperature=495.136 | | Etotal =-9598.685 grad(E)=45.329 E(BOND)=4655.273 E(ANGL)=2658.204 | | E(DIHE)=3037.750 E(IMPR)=270.687 E(VDW )=672.454 E(ELEC)=-21010.222 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=98.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2132.936 E(kin)=8878.218 temperature=500.081 | | Etotal =-11011.154 grad(E)=40.195 E(BOND)=3441.053 E(ANGL)=2573.115 | | E(DIHE)=2902.458 E(IMPR)=212.058 E(VDW )=588.663 E(ELEC)=-20839.535 | | E(HARM)=0.000 E(CDIH)=15.485 E(NCS )=0.000 E(NOE )=95.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.774 E(kin)=9032.249 temperature=508.757 | | Etotal =-10921.024 grad(E)=39.995 E(BOND)=3534.170 E(ANGL)=2556.534 | | E(DIHE)=2945.521 E(IMPR)=234.306 E(VDW )=620.503 E(ELEC)=-20933.314 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=98.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=336.024 E(kin)=255.172 temperature=14.373 | | Etotal =228.058 grad(E)=1.208 E(BOND)=165.687 E(ANGL)=84.429 | | E(DIHE)=36.993 E(IMPR)=15.305 E(VDW )=44.345 E(ELEC)=82.507 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2213.687 E(kin)=8901.486 temperature=501.391 | | Etotal =-11115.173 grad(E)=39.640 E(BOND)=3414.427 E(ANGL)=2532.084 | | E(DIHE)=2894.358 E(IMPR)=223.042 E(VDW )=527.537 E(ELEC)=-20835.488 | | E(HARM)=0.000 E(CDIH)=21.881 E(NCS )=0.000 E(NOE )=106.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.518 E(kin)=8885.818 temperature=500.509 | | Etotal =-11061.336 grad(E)=39.571 E(BOND)=3456.281 E(ANGL)=2538.984 | | E(DIHE)=2903.017 E(IMPR)=229.078 E(VDW )=548.881 E(ELEC)=-20860.636 | | E(HARM)=0.000 E(CDIH)=23.099 E(NCS )=0.000 E(NOE )=99.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.879 E(kin)=74.327 temperature=4.187 | | Etotal =73.109 grad(E)=0.257 E(BOND)=93.224 E(ANGL)=59.077 | | E(DIHE)=7.577 E(IMPR)=7.468 E(VDW )=26.845 E(ELEC)=58.742 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=4.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2032.146 E(kin)=8959.034 temperature=504.633 | | Etotal =-10991.180 grad(E)=39.783 E(BOND)=3495.226 E(ANGL)=2547.759 | | E(DIHE)=2924.269 E(IMPR)=231.692 E(VDW )=584.692 E(ELEC)=-20896.975 | | E(HARM)=0.000 E(CDIH)=22.885 E(NCS )=0.000 E(NOE )=99.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.902 E(kin)=201.691 temperature=11.361 | | Etotal =183.302 grad(E)=0.899 E(BOND)=139.958 E(ANGL)=73.390 | | E(DIHE)=34.126 E(IMPR)=12.322 E(VDW )=51.245 E(ELEC)=80.309 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2278.641 E(kin)=9016.477 temperature=507.869 | | Etotal =-11295.118 grad(E)=38.632 E(BOND)=3287.811 E(ANGL)=2489.294 | | E(DIHE)=2901.089 E(IMPR)=218.006 E(VDW )=623.565 E(ELEC)=-20944.008 | | E(HARM)=0.000 E(CDIH)=24.816 E(NCS )=0.000 E(NOE )=104.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.230 E(kin)=8885.507 temperature=500.491 | | Etotal =-11129.736 grad(E)=39.313 E(BOND)=3411.816 E(ANGL)=2535.565 | | E(DIHE)=2889.341 E(IMPR)=225.819 E(VDW )=569.572 E(ELEC)=-20891.784 | | E(HARM)=0.000 E(CDIH)=23.040 E(NCS )=0.000 E(NOE )=106.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.693 E(kin)=68.472 temperature=3.857 | | Etotal =71.965 grad(E)=0.287 E(BOND)=80.351 E(ANGL)=47.444 | | E(DIHE)=10.295 E(IMPR)=5.855 E(VDW )=35.924 E(ELEC)=63.579 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=7.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2102.841 E(kin)=8934.525 temperature=503.252 | | Etotal =-11037.365 grad(E)=39.626 E(BOND)=3467.422 E(ANGL)=2543.694 | | E(DIHE)=2912.626 E(IMPR)=229.734 E(VDW )=579.652 E(ELEC)=-20895.245 | | E(HARM)=0.000 E(CDIH)=22.936 E(NCS )=0.000 E(NOE )=101.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=248.508 E(kin)=172.869 temperature=9.737 | | Etotal =168.500 grad(E)=0.784 E(BOND)=129.448 E(ANGL)=66.137 | | E(DIHE)=32.906 E(IMPR)=10.969 E(VDW )=47.241 E(ELEC)=75.187 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=8.250 | | 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 754056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2306.323 E(kin)=8826.809 temperature=497.185 | | Etotal =-11133.132 grad(E)=39.227 E(BOND)=3440.283 E(ANGL)=2561.484 | | E(DIHE)=2848.878 E(IMPR)=210.699 E(VDW )=598.666 E(ELEC)=-20909.985 | | E(HARM)=0.000 E(CDIH)=23.698 E(NCS )=0.000 E(NOE )=93.145 | | 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)=-2307.240 E(kin)=8878.488 temperature=500.096 | | Etotal =-11185.729 grad(E)=39.152 E(BOND)=3386.095 E(ANGL)=2527.010 | | E(DIHE)=2889.056 E(IMPR)=218.369 E(VDW )=601.993 E(ELEC)=-20928.332 | | E(HARM)=0.000 E(CDIH)=21.272 E(NCS )=0.000 E(NOE )=98.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.019 E(kin)=54.813 temperature=3.087 | | Etotal =53.226 grad(E)=0.193 E(BOND)=76.393 E(ANGL)=49.203 | | E(DIHE)=16.504 E(IMPR)=8.464 E(VDW )=40.313 E(ELEC)=65.451 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=11.054 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2153.941 E(kin)=8920.516 temperature=502.463 | | Etotal =-11074.456 grad(E)=39.508 E(BOND)=3447.091 E(ANGL)=2539.523 | | E(DIHE)=2906.734 E(IMPR)=226.893 E(VDW )=585.237 E(ELEC)=-20903.516 | | E(HARM)=0.000 E(CDIH)=22.520 E(NCS )=0.000 E(NOE )=101.062 | | 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 200 steps ----------------------- | E(kin)+E(total)=232.918 E(kin)=154.119 temperature=8.681 | | Etotal =161.647 grad(E)=0.716 E(BOND)=123.559 E(ANGL)=62.754 | | E(DIHE)=31.375 E(IMPR)=11.505 E(VDW )=46.622 E(ELEC)=74.270 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=9.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.04989 -0.01650 0.00341 ang. mom. [amu A/ps] :-232340.20597 244669.83648 84087.57047 kin. ener. [Kcal/mol] : 0.98686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2623.013 E(kin)=8430.973 temperature=474.889 | | Etotal =-11053.987 grad(E)=38.526 E(BOND)=3367.761 E(ANGL)=2628.872 | | E(DIHE)=2848.878 E(IMPR)=294.979 E(VDW )=598.666 E(ELEC)=-20909.985 | | E(HARM)=0.000 E(CDIH)=23.698 E(NCS )=0.000 E(NOE )=93.145 | | 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 754902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3139.035 E(kin)=8345.265 temperature=470.061 | | Etotal =-11484.300 grad(E)=36.453 E(BOND)=2961.495 E(ANGL)=2362.552 | | E(DIHE)=2874.283 E(IMPR)=252.335 E(VDW )=486.331 E(ELEC)=-20549.738 | | E(HARM)=0.000 E(CDIH)=22.965 E(NCS )=0.000 E(NOE )=105.478 | | 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)=-3089.398 E(kin)=8490.574 temperature=478.246 | | Etotal =-11579.973 grad(E)=36.095 E(BOND)=2978.329 E(ANGL)=2379.342 | | E(DIHE)=2870.374 E(IMPR)=255.142 E(VDW )=558.616 E(ELEC)=-20734.894 | | E(HARM)=0.000 E(CDIH)=19.577 E(NCS )=0.000 E(NOE )=93.542 | | 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 50 steps ----------------------- | E(kin)+E(total)=128.206 E(kin)=126.031 temperature=7.099 | | Etotal =82.238 grad(E)=0.537 E(BOND)=75.879 E(ANGL)=62.190 | | E(DIHE)=12.100 E(IMPR)=13.233 E(VDW )=38.505 E(ELEC)=87.385 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3016.745 E(kin)=8538.797 temperature=480.962 | | Etotal =-11555.541 grad(E)=36.233 E(BOND)=2938.518 E(ANGL)=2405.460 | | E(DIHE)=2873.505 E(IMPR)=242.514 E(VDW )=554.874 E(ELEC)=-20679.839 | | E(HARM)=0.000 E(CDIH)=19.886 E(NCS )=0.000 E(NOE )=89.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3013.527 E(kin)=8423.142 temperature=474.448 | | Etotal =-11436.669 grad(E)=36.142 E(BOND)=2987.241 E(ANGL)=2360.013 | | E(DIHE)=2882.465 E(IMPR)=259.501 E(VDW )=516.218 E(ELEC)=-20567.485 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=104.728 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.896 E(kin)=66.610 temperature=3.752 | | Etotal =79.871 grad(E)=0.381 E(BOND)=45.894 E(ANGL)=42.385 | | E(DIHE)=9.984 E(IMPR)=9.291 E(VDW )=22.126 E(ELEC)=60.865 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3051.463 E(kin)=8456.858 temperature=476.347 | | Etotal =-11508.321 grad(E)=36.119 E(BOND)=2982.785 E(ANGL)=2369.677 | | E(DIHE)=2876.419 E(IMPR)=257.321 E(VDW )=537.417 E(ELEC)=-20651.190 | | E(HARM)=0.000 E(CDIH)=20.113 E(NCS )=0.000 E(NOE )=99.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.578 E(kin)=106.288 temperature=5.987 | | Etotal =108.191 grad(E)=0.466 E(BOND)=62.863 E(ANGL)=54.087 | | E(DIHE)=12.633 E(IMPR)=11.639 E(VDW )=37.888 E(ELEC)=112.591 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=10.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3031.166 E(kin)=8429.666 temperature=474.815 | | Etotal =-11460.831 grad(E)=36.204 E(BOND)=2964.053 E(ANGL)=2359.104 | | E(DIHE)=2871.194 E(IMPR)=256.566 E(VDW )=476.295 E(ELEC)=-20498.983 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=99.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3071.129 E(kin)=8431.692 temperature=474.930 | | Etotal =-11502.821 grad(E)=36.050 E(BOND)=2985.065 E(ANGL)=2349.123 | | E(DIHE)=2870.883 E(IMPR)=267.696 E(VDW )=545.852 E(ELEC)=-20641.072 | | E(HARM)=0.000 E(CDIH)=17.876 E(NCS )=0.000 E(NOE )=101.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.334 E(kin)=49.594 temperature=2.793 | | Etotal =54.945 grad(E)=0.182 E(BOND)=39.675 E(ANGL)=40.460 | | E(DIHE)=7.497 E(IMPR)=16.533 E(VDW )=38.453 E(ELEC)=60.133 | | E(HARM)=0.000 E(CDIH)=4.742 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 150 steps ----------------------------- | E(kin)+E(total)=-3058.018 E(kin)=8448.470 temperature=475.875 | | Etotal =-11506.488 grad(E)=36.096 E(BOND)=2983.545 E(ANGL)=2362.826 | | E(DIHE)=2874.574 E(IMPR)=260.780 E(VDW )=540.229 E(ELEC)=-20647.817 | | E(HARM)=0.000 E(CDIH)=19.367 E(NCS )=0.000 E(NOE )=100.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.159 E(kin)=92.152 temperature=5.191 | | Etotal =93.896 grad(E)=0.396 E(BOND)=56.217 E(ANGL)=50.890 | | E(DIHE)=11.486 E(IMPR)=14.330 E(VDW )=38.284 E(ELEC)=98.383 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3124.421 E(kin)=8462.068 temperature=476.641 | | Etotal =-11586.489 grad(E)=35.691 E(BOND)=2959.878 E(ANGL)=2350.882 | | E(DIHE)=2879.090 E(IMPR)=276.058 E(VDW )=573.233 E(ELEC)=-20743.093 | | E(HARM)=0.000 E(CDIH)=27.682 E(NCS )=0.000 E(NOE )=89.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3060.177 E(kin)=8444.794 temperature=475.668 | | Etotal =-11504.971 grad(E)=36.005 E(BOND)=2974.738 E(ANGL)=2336.771 | | E(DIHE)=2875.501 E(IMPR)=264.761 E(VDW )=505.480 E(ELEC)=-20582.013 | | E(HARM)=0.000 E(CDIH)=20.107 E(NCS )=0.000 E(NOE )=99.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.124 E(kin)=41.610 temperature=2.344 | | Etotal =55.175 grad(E)=0.291 E(BOND)=41.796 E(ANGL)=32.843 | | E(DIHE)=12.864 E(IMPR)=12.147 E(VDW )=31.555 E(ELEC)=68.374 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=7.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3058.558 E(kin)=8447.551 temperature=475.823 | | Etotal =-11506.108 grad(E)=36.073 E(BOND)=2981.343 E(ANGL)=2356.312 | | E(DIHE)=2874.806 E(IMPR)=261.775 E(VDW )=531.542 E(ELEC)=-20631.366 | | E(HARM)=0.000 E(CDIH)=19.552 E(NCS )=0.000 E(NOE )=99.927 | | 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 200 steps ----------------------- | E(kin)+E(total)=79.342 E(kin)=82.489 temperature=4.646 | | Etotal =85.872 grad(E)=0.375 E(BOND)=53.118 E(ANGL)=48.367 | | E(DIHE)=11.853 E(IMPR)=13.924 E(VDW )=39.681 E(ELEC)=96.125 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=8.806 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.03096 -0.08484 0.01427 ang. mom. [amu A/ps] : 54163.87130-182817.11229 100418.08828 kin. ener. [Kcal/mol] : 2.97498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3391.096 E(kin)=8081.221 temperature=455.189 | | Etotal =-11472.317 grad(E)=35.241 E(BOND)=2902.978 E(ANGL)=2411.531 | | E(DIHE)=2879.090 E(IMPR)=386.481 E(VDW )=573.233 E(ELEC)=-20743.093 | | E(HARM)=0.000 E(CDIH)=27.682 E(NCS )=0.000 E(NOE )=89.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3942.420 E(kin)=7978.994 temperature=449.431 | | Etotal =-11921.414 grad(E)=34.506 E(BOND)=2699.727 E(ANGL)=2184.327 | | E(DIHE)=2873.527 E(IMPR)=287.708 E(VDW )=430.194 E(ELEC)=-20525.881 | | E(HARM)=0.000 E(CDIH)=29.797 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3808.950 E(kin)=8054.470 temperature=453.682 | | Etotal =-11863.420 grad(E)=34.443 E(BOND)=2726.822 E(ANGL)=2252.113 | | E(DIHE)=2871.502 E(IMPR)=301.340 E(VDW )=510.634 E(ELEC)=-20640.166 | | E(HARM)=0.000 E(CDIH)=18.977 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 50 steps ----------------------- | E(kin)+E(total)=148.663 E(kin)=80.332 temperature=4.525 | | Etotal =93.111 grad(E)=0.271 E(BOND)=52.904 E(ANGL)=43.185 | | E(DIHE)=8.259 E(IMPR)=27.649 E(VDW )=60.306 E(ELEC)=63.746 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4011.812 E(kin)=8030.079 temperature=452.308 | | Etotal =-12041.890 grad(E)=34.357 E(BOND)=2752.164 E(ANGL)=2225.933 | | E(DIHE)=2857.040 E(IMPR)=275.849 E(VDW )=606.088 E(ELEC)=-20883.566 | | E(HARM)=0.000 E(CDIH)=25.977 E(NCS )=0.000 E(NOE )=98.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3932.320 E(kin)=7998.653 temperature=450.538 | | Etotal =-11930.972 grad(E)=34.332 E(BOND)=2714.201 E(ANGL)=2244.816 | | E(DIHE)=2866.603 E(IMPR)=283.907 E(VDW )=569.543 E(ELEC)=-20727.600 | | E(HARM)=0.000 E(CDIH)=16.780 E(NCS )=0.000 E(NOE )=100.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.665 E(kin)=56.486 temperature=3.182 | | Etotal =74.167 grad(E)=0.200 E(BOND)=48.995 E(ANGL)=30.235 | | E(DIHE)=11.220 E(IMPR)=8.032 E(VDW )=53.965 E(ELEC)=88.617 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=9.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3870.635 E(kin)=8026.561 temperature=452.110 | | Etotal =-11897.196 grad(E)=34.387 E(BOND)=2720.512 E(ANGL)=2248.465 | | E(DIHE)=2869.053 E(IMPR)=292.623 E(VDW )=540.088 E(ELEC)=-20683.883 | | E(HARM)=0.000 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=98.068 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.908 E(kin)=74.839 temperature=4.215 | | Etotal =90.698 grad(E)=0.245 E(BOND)=51.376 E(ANGL)=37.455 | | E(DIHE)=10.151 E(IMPR)=22.147 E(VDW )=64.359 E(ELEC)=88.710 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4020.033 E(kin)=8077.172 temperature=454.961 | | Etotal =-12097.205 grad(E)=33.951 E(BOND)=2641.594 E(ANGL)=2184.512 | | E(DIHE)=2854.363 E(IMPR)=297.072 E(VDW )=566.972 E(ELEC)=-20754.054 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=97.839 | | 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)=-4070.988 E(kin)=7989.966 temperature=450.049 | | Etotal =-12060.954 grad(E)=34.196 E(BOND)=2694.741 E(ANGL)=2218.972 | | E(DIHE)=2853.556 E(IMPR)=296.923 E(VDW )=594.185 E(ELEC)=-20838.378 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=101.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.286 E(kin)=54.106 temperature=3.048 | | Etotal =60.398 grad(E)=0.212 E(BOND)=47.338 E(ANGL)=28.480 | | E(DIHE)=7.306 E(IMPR)=14.472 E(VDW )=29.919 E(ELEC)=70.750 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=9.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3937.419 E(kin)=8014.363 temperature=451.423 | | Etotal =-11951.782 grad(E)=34.324 E(BOND)=2711.922 E(ANGL)=2238.634 | | E(DIHE)=2863.887 E(IMPR)=294.057 E(VDW )=558.120 E(ELEC)=-20735.381 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=99.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.166 E(kin)=70.762 temperature=3.986 | | Etotal =112.514 grad(E)=0.251 E(BOND)=51.519 E(ANGL)=37.402 | | E(DIHE)=11.826 E(IMPR)=20.023 E(VDW )=60.911 E(ELEC)=110.540 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3946.740 E(kin)=7949.000 temperature=447.741 | | Etotal =-11895.741 grad(E)=34.433 E(BOND)=2726.898 E(ANGL)=2257.495 | | E(DIHE)=2861.478 E(IMPR)=289.576 E(VDW )=470.732 E(ELEC)=-20607.999 | | E(HARM)=0.000 E(CDIH)=24.801 E(NCS )=0.000 E(NOE )=81.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4019.125 E(kin)=7978.240 temperature=449.388 | | Etotal =-11997.365 grad(E)=34.304 E(BOND)=2702.349 E(ANGL)=2235.172 | | E(DIHE)=2859.111 E(IMPR)=281.106 E(VDW )=505.077 E(ELEC)=-20692.956 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=95.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.477 E(kin)=49.277 temperature=2.776 | | Etotal =63.429 grad(E)=0.202 E(BOND)=47.357 E(ANGL)=34.636 | | E(DIHE)=5.523 E(IMPR)=14.295 E(VDW )=40.994 E(ELEC)=78.086 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=6.335 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3957.846 E(kin)=8005.332 temperature=450.914 | | Etotal =-11963.178 grad(E)=34.319 E(BOND)=2709.528 E(ANGL)=2237.768 | | E(DIHE)=2862.693 E(IMPR)=290.819 E(VDW )=544.860 E(ELEC)=-20724.775 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=98.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.500 E(kin)=67.876 temperature=3.823 | | Etotal =104.355 grad(E)=0.240 E(BOND)=50.681 E(ANGL)=36.761 | | E(DIHE)=10.807 E(IMPR)=19.576 E(VDW )=61.076 E(ELEC)=105.005 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=8.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.04679 -0.02084 0.03336 ang. mom. [amu A/ps] : 76726.14230-125700.97563-140095.20859 kin. ener. [Kcal/mol] : 1.32972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4177.657 E(kin)=7590.652 temperature=427.557 | | Etotal =-11768.309 grad(E)=34.104 E(BOND)=2678.499 E(ANGL)=2317.494 | | E(DIHE)=2861.478 E(IMPR)=405.407 E(VDW )=470.732 E(ELEC)=-20607.999 | | E(HARM)=0.000 E(CDIH)=24.801 E(NCS )=0.000 E(NOE )=81.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4913.007 E(kin)=7628.096 temperature=429.666 | | Etotal =-12541.102 grad(E)=32.501 E(BOND)=2499.241 E(ANGL)=2003.733 | | E(DIHE)=2844.968 E(IMPR)=311.727 E(VDW )=575.978 E(ELEC)=-20889.463 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=96.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4660.003 E(kin)=7634.891 temperature=430.048 | | Etotal =-12294.894 grad(E)=32.865 E(BOND)=2563.065 E(ANGL)=2082.747 | | E(DIHE)=2860.784 E(IMPR)=329.382 E(VDW )=489.852 E(ELEC)=-20738.221 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=101.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.942 E(kin)=79.709 temperature=4.490 | | Etotal =165.032 grad(E)=0.360 E(BOND)=55.746 E(ANGL)=61.504 | | E(DIHE)=7.270 E(IMPR)=24.039 E(VDW )=44.451 E(ELEC)=105.427 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=12.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5023.725 E(kin)=7501.241 temperature=422.520 | | Etotal =-12524.967 grad(E)=32.220 E(BOND)=2524.861 E(ANGL)=2026.756 | | E(DIHE)=2861.850 E(IMPR)=290.981 E(VDW )=712.672 E(ELEC)=-21055.572 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=103.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4977.529 E(kin)=7555.883 temperature=425.598 | | Etotal =-12533.412 grad(E)=32.478 E(BOND)=2523.721 E(ANGL)=2031.590 | | E(DIHE)=2857.903 E(IMPR)=297.676 E(VDW )=653.865 E(ELEC)=-21009.065 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=94.246 | | 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)=44.844 E(kin)=61.501 temperature=3.464 | | Etotal =72.711 grad(E)=0.344 E(BOND)=47.607 E(ANGL)=38.691 | | E(DIHE)=11.316 E(IMPR)=7.436 E(VDW )=52.515 E(ELEC)=72.215 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4818.766 E(kin)=7595.387 temperature=427.823 | | Etotal =-12414.153 grad(E)=32.672 E(BOND)=2543.393 E(ANGL)=2057.169 | | E(DIHE)=2859.344 E(IMPR)=313.529 E(VDW )=571.859 E(ELEC)=-20873.643 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=97.894 | | 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)=217.283 E(kin)=81.416 temperature=4.586 | | Etotal =174.597 grad(E)=0.402 E(BOND)=55.444 E(ANGL)=57.394 | | E(DIHE)=9.619 E(IMPR)=23.831 E(VDW )=95.351 E(ELEC)=162.801 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=10.595 | | 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 747804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4909.692 E(kin)=7483.492 temperature=421.521 | | Etotal =-12393.184 grad(E)=32.585 E(BOND)=2545.945 E(ANGL)=2004.496 | | E(DIHE)=2881.119 E(IMPR)=301.372 E(VDW )=523.013 E(ELEC)=-20769.350 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=104.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4985.417 E(kin)=7531.818 temperature=424.243 | | Etotal =-12517.235 grad(E)=32.433 E(BOND)=2516.489 E(ANGL)=2058.461 | | E(DIHE)=2862.598 E(IMPR)=299.387 E(VDW )=633.645 E(ELEC)=-20997.938 | | E(HARM)=0.000 E(CDIH)=13.588 E(NCS )=0.000 E(NOE )=96.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.051 E(kin)=48.191 temperature=2.714 | | Etotal =62.078 grad(E)=0.210 E(BOND)=39.246 E(ANGL)=26.787 | | E(DIHE)=10.907 E(IMPR)=10.990 E(VDW )=45.954 E(ELEC)=86.725 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=3.644 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4874.316 E(kin)=7574.198 temperature=426.630 | | Etotal =-12448.514 grad(E)=32.592 E(BOND)=2534.425 E(ANGL)=2057.600 | | E(DIHE)=2860.428 E(IMPR)=308.815 E(VDW )=592.454 E(ELEC)=-20915.075 | | E(HARM)=0.000 E(CDIH)=15.398 E(NCS )=0.000 E(NOE )=97.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.020 E(kin)=78.046 temperature=4.396 | | Etotal =154.818 grad(E)=0.367 E(BOND)=52.188 E(ANGL)=49.352 | | E(DIHE)=10.183 E(IMPR)=21.525 E(VDW )=87.256 E(ELEC)=153.654 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=8.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4829.133 E(kin)=7490.050 temperature=421.890 | | Etotal =-12319.183 grad(E)=32.542 E(BOND)=2595.134 E(ANGL)=2042.505 | | E(DIHE)=2888.271 E(IMPR)=324.526 E(VDW )=526.995 E(ELEC)=-20806.951 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=93.368 | | 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)=-4820.477 E(kin)=7535.511 temperature=424.451 | | Etotal =-12355.988 grad(E)=32.560 E(BOND)=2534.147 E(ANGL)=2052.241 | | E(DIHE)=2878.411 E(IMPR)=310.755 E(VDW )=530.422 E(ELEC)=-20773.930 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=96.640 | | 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)=31.142 E(kin)=52.331 temperature=2.948 | | Etotal =50.354 grad(E)=0.279 E(BOND)=33.832 E(ANGL)=28.307 | | E(DIHE)=8.410 E(IMPR)=15.515 E(VDW )=20.158 E(ELEC)=44.588 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=5.145 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4860.856 E(kin)=7564.526 temperature=426.085 | | Etotal =-12425.382 grad(E)=32.584 E(BOND)=2534.356 E(ANGL)=2056.260 | | E(DIHE)=2864.924 E(IMPR)=309.300 E(VDW )=576.946 E(ELEC)=-20879.788 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=97.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.203 E(kin)=74.388 temperature=4.190 | | Etotal =142.181 grad(E)=0.348 E(BOND)=48.259 E(ANGL)=45.082 | | E(DIHE)=12.493 E(IMPR)=20.208 E(VDW )=80.828 E(ELEC)=148.120 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.05129 -0.02259 -0.01128 ang. mom. [amu A/ps] : 97608.25030 -82801.68597-219887.69751 kin. ener. [Kcal/mol] : 1.16321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5063.541 E(kin)=7119.611 temperature=401.024 | | Etotal =-12183.151 grad(E)=32.300 E(BOND)=2548.920 E(ANGL)=2094.941 | | E(DIHE)=2888.271 E(IMPR)=454.337 E(VDW )=526.995 E(ELEC)=-20806.951 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=93.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5553.590 E(kin)=7177.235 temperature=404.270 | | Etotal =-12730.825 grad(E)=31.338 E(BOND)=2401.418 E(ANGL)=1964.828 | | E(DIHE)=2888.412 E(IMPR)=322.304 E(VDW )=507.061 E(ELEC)=-20927.830 | | E(HARM)=0.000 E(CDIH)=16.094 E(NCS )=0.000 E(NOE )=96.889 | | 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)=-5416.051 E(kin)=7161.943 temperature=403.409 | | Etotal =-12577.994 grad(E)=31.572 E(BOND)=2429.620 E(ANGL)=1965.520 | | E(DIHE)=2878.114 E(IMPR)=349.738 E(VDW )=506.076 E(ELEC)=-20824.086 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=100.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.849 E(kin)=61.971 temperature=3.491 | | Etotal =98.002 grad(E)=0.184 E(BOND)=44.749 E(ANGL)=26.601 | | E(DIHE)=9.298 E(IMPR)=23.793 E(VDW )=22.551 E(ELEC)=48.471 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=10.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5678.237 E(kin)=7166.400 temperature=403.660 | | Etotal =-12844.637 grad(E)=31.312 E(BOND)=2357.860 E(ANGL)=1926.068 | | E(DIHE)=2859.080 E(IMPR)=273.887 E(VDW )=585.122 E(ELEC)=-20943.744 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=86.620 | | 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)=-5699.748 E(kin)=7116.837 temperature=400.868 | | Etotal =-12816.585 grad(E)=31.295 E(BOND)=2399.259 E(ANGL)=1917.498 | | E(DIHE)=2861.051 E(IMPR)=317.987 E(VDW )=527.592 E(ELEC)=-20953.094 | | E(HARM)=0.000 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=100.201 | | 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)=49.491 E(kin)=51.059 temperature=2.876 | | Etotal =47.755 grad(E)=0.206 E(BOND)=41.745 E(ANGL)=21.639 | | E(DIHE)=15.351 E(IMPR)=14.967 E(VDW )=20.439 E(ELEC)=33.851 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=9.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5557.899 E(kin)=7139.390 temperature=402.138 | | Etotal =-12697.289 grad(E)=31.433 E(BOND)=2414.440 E(ANGL)=1941.509 | | E(DIHE)=2869.582 E(IMPR)=333.862 E(VDW )=516.834 E(ELEC)=-20888.590 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=100.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.422 E(kin)=61.093 temperature=3.441 | | Etotal =142.035 grad(E)=0.240 E(BOND)=45.859 E(ANGL)=34.124 | | E(DIHE)=15.292 E(IMPR)=25.438 E(VDW )=24.061 E(ELEC)=76.866 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=9.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5800.918 E(kin)=7166.432 temperature=403.662 | | Etotal =-12967.350 grad(E)=31.444 E(BOND)=2348.176 E(ANGL)=1901.383 | | E(DIHE)=2871.759 E(IMPR)=334.216 E(VDW )=644.686 E(ELEC)=-21166.507 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=85.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5736.877 E(kin)=7117.977 temperature=400.932 | | Etotal =-12854.853 grad(E)=31.298 E(BOND)=2410.614 E(ANGL)=1914.832 | | E(DIHE)=2871.317 E(IMPR)=308.875 E(VDW )=686.971 E(ELEC)=-21163.855 | | E(HARM)=0.000 E(CDIH)=17.414 E(NCS )=0.000 E(NOE )=98.979 | | 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)=29.265 E(kin)=46.027 temperature=2.593 | | Etotal =58.929 grad(E)=0.289 E(BOND)=42.179 E(ANGL)=32.782 | | E(DIHE)=6.933 E(IMPR)=20.419 E(VDW )=38.892 E(ELEC)=84.032 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=10.764 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5617.558 E(kin)=7132.252 temperature=401.736 | | Etotal =-12749.811 grad(E)=31.388 E(BOND)=2413.164 E(ANGL)=1932.617 | | E(DIHE)=2870.160 E(IMPR)=325.533 E(VDW )=573.546 E(ELEC)=-20980.345 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=99.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.791 E(kin)=57.413 temperature=3.234 | | Etotal =141.858 grad(E)=0.265 E(BOND)=44.702 E(ANGL)=35.954 | | E(DIHE)=13.137 E(IMPR)=26.629 E(VDW )=85.573 E(ELEC)=152.088 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=10.260 | | 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 745068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5870.859 E(kin)=7047.255 temperature=396.949 | | Etotal =-12918.114 grad(E)=31.222 E(BOND)=2382.702 E(ANGL)=1947.422 | | E(DIHE)=2844.749 E(IMPR)=322.205 E(VDW )=480.128 E(ELEC)=-21012.486 | | E(HARM)=0.000 E(CDIH)=17.868 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5846.924 E(kin)=7106.466 temperature=400.284 | | Etotal =-12953.391 grad(E)=31.222 E(BOND)=2401.004 E(ANGL)=1894.927 | | E(DIHE)=2861.340 E(IMPR)=319.402 E(VDW )=601.942 E(ELEC)=-21143.497 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=96.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.487 E(kin)=49.006 temperature=2.760 | | Etotal =51.825 grad(E)=0.198 E(BOND)=35.915 E(ANGL)=35.486 | | E(DIHE)=9.225 E(IMPR)=9.881 E(VDW )=54.042 E(ELEC)=46.934 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5674.900 E(kin)=7125.806 temperature=401.373 | | Etotal =-12800.706 grad(E)=31.347 E(BOND)=2410.124 E(ANGL)=1923.194 | | E(DIHE)=2867.955 E(IMPR)=324.000 E(VDW )=580.645 E(ELEC)=-21021.133 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=98.892 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.585 E(kin)=56.545 temperature=3.185 | | Etotal =153.412 grad(E)=0.260 E(BOND)=42.999 E(ANGL)=39.379 | | E(DIHE)=12.857 E(IMPR)=23.734 E(VDW )=79.833 E(ELEC)=151.293 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=9.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.02035 -0.02544 0.03444 ang. mom. [amu A/ps] : 35013.32850-169497.90389-114393.00183 kin. ener. [Kcal/mol] : 0.79968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6056.531 E(kin)=6722.159 temperature=378.637 | | Etotal =-12778.690 grad(E)=31.044 E(BOND)=2337.208 E(ANGL)=2003.457 | | E(DIHE)=2844.749 E(IMPR)=451.087 E(VDW )=480.128 E(ELEC)=-21012.486 | | E(HARM)=0.000 E(CDIH)=17.868 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 | ------------------------------------------------------------------------------- NBONDS: found 745405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6654.034 E(kin)=6685.129 temperature=376.551 | | Etotal =-13339.163 grad(E)=29.995 E(BOND)=2187.530 E(ANGL)=1814.454 | | E(DIHE)=2890.814 E(IMPR)=330.002 E(VDW )=673.457 E(ELEC)=-21353.321 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=104.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6437.981 E(kin)=6729.140 temperature=379.030 | | Etotal =-13167.121 grad(E)=30.328 E(BOND)=2301.083 E(ANGL)=1831.153 | | E(DIHE)=2868.927 E(IMPR)=337.420 E(VDW )=562.905 E(ELEC)=-21174.456 | | E(HARM)=0.000 E(CDIH)=14.741 E(NCS )=0.000 E(NOE )=91.108 | | 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)=180.314 E(kin)=55.729 temperature=3.139 | | Etotal =150.343 grad(E)=0.231 E(BOND)=42.656 E(ANGL)=57.728 | | E(DIHE)=10.974 E(IMPR)=28.282 E(VDW )=55.522 E(ELEC)=115.704 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6791.387 E(kin)=6661.606 temperature=375.226 | | Etotal =-13452.994 grad(E)=30.296 E(BOND)=2293.524 E(ANGL)=1809.086 | | E(DIHE)=2846.336 E(IMPR)=326.756 E(VDW )=692.093 E(ELEC)=-21530.217 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=99.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6720.487 E(kin)=6676.123 temperature=376.044 | | Etotal =-13396.610 grad(E)=30.051 E(BOND)=2279.900 E(ANGL)=1804.874 | | E(DIHE)=2870.662 E(IMPR)=313.759 E(VDW )=752.910 E(ELEC)=-21530.507 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=97.925 | | 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)=31.423 E(kin)=48.384 temperature=2.725 | | Etotal =56.846 grad(E)=0.245 E(BOND)=46.391 E(ANGL)=34.489 | | E(DIHE)=7.884 E(IMPR)=18.461 E(VDW )=53.465 E(ELEC)=47.778 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=5.330 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6579.234 E(kin)=6702.631 temperature=377.537 | | Etotal =-13281.865 grad(E)=30.190 E(BOND)=2290.491 E(ANGL)=1818.013 | | E(DIHE)=2869.795 E(IMPR)=325.589 E(VDW )=657.907 E(ELEC)=-21352.482 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=94.516 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.579 E(kin)=58.532 temperature=3.297 | | Etotal =161.504 grad(E)=0.276 E(BOND)=45.804 E(ANGL)=49.332 | | E(DIHE)=9.594 E(IMPR)=26.651 E(VDW )=109.527 E(ELEC)=198.817 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=7.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6848.435 E(kin)=6621.676 temperature=372.977 | | Etotal =-13470.111 grad(E)=30.139 E(BOND)=2247.251 E(ANGL)=1773.861 | | E(DIHE)=2863.906 E(IMPR)=311.278 E(VDW )=684.389 E(ELEC)=-21453.022 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=91.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6885.500 E(kin)=6662.966 temperature=375.303 | | Etotal =-13548.467 grad(E)=29.808 E(BOND)=2260.328 E(ANGL)=1759.788 | | E(DIHE)=2855.759 E(IMPR)=319.233 E(VDW )=707.636 E(ELEC)=-21561.087 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=95.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.309 E(kin)=46.522 temperature=2.620 | | Etotal =59.352 grad(E)=0.251 E(BOND)=43.462 E(ANGL)=42.960 | | E(DIHE)=7.024 E(IMPR)=8.810 E(VDW )=20.898 E(ELEC)=41.220 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.800 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6681.323 E(kin)=6689.410 temperature=376.792 | | Etotal =-13370.733 grad(E)=30.062 E(BOND)=2280.437 E(ANGL)=1798.605 | | E(DIHE)=2865.116 E(IMPR)=323.471 E(VDW )=674.483 E(ELEC)=-21422.017 | | E(HARM)=0.000 E(CDIH)=14.183 E(NCS )=0.000 E(NOE )=94.989 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.687 E(kin)=57.923 temperature=3.263 | | Etotal =185.359 grad(E)=0.323 E(BOND)=47.228 E(ANGL)=54.690 | | E(DIHE)=11.027 E(IMPR)=22.547 E(VDW )=93.234 E(ELEC)=191.282 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.620 | | 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 749839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6847.497 E(kin)=6647.084 temperature=374.408 | | Etotal =-13494.582 grad(E)=30.068 E(BOND)=2262.197 E(ANGL)=1808.619 | | E(DIHE)=2854.647 E(IMPR)=330.280 E(VDW )=586.038 E(ELEC)=-21457.893 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=103.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6788.326 E(kin)=6658.848 temperature=375.071 | | Etotal =-13447.174 grad(E)=29.931 E(BOND)=2270.485 E(ANGL)=1784.382 | | E(DIHE)=2862.803 E(IMPR)=324.643 E(VDW )=671.252 E(ELEC)=-21471.532 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=95.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.525 E(kin)=46.719 temperature=2.632 | | Etotal =55.666 grad(E)=0.295 E(BOND)=36.898 E(ANGL)=33.601 | | E(DIHE)=5.348 E(IMPR)=9.868 E(VDW )=39.445 E(ELEC)=15.539 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=5.695 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6708.074 E(kin)=6681.769 temperature=376.362 | | Etotal =-13389.843 grad(E)=30.029 E(BOND)=2277.949 E(ANGL)=1795.049 | | E(DIHE)=2864.538 E(IMPR)=323.764 E(VDW )=673.676 E(ELEC)=-21434.396 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=95.229 | | 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 200 steps ----------------------- | E(kin)+E(total)=192.258 E(kin)=56.895 temperature=3.205 | | Etotal =166.249 grad(E)=0.321 E(BOND)=45.076 E(ANGL)=50.630 | | E(DIHE)=9.967 E(IMPR)=20.147 E(VDW )=83.128 E(ELEC)=167.217 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.02724 0.02666 -0.03381 ang. mom. [amu A/ps] : -82485.69002-160188.27563 102553.84530 kin. ener. [Kcal/mol] : 0.92369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7030.106 E(kin)=6318.364 temperature=355.893 | | Etotal =-13348.470 grad(E)=30.017 E(BOND)=2225.538 E(ANGL)=1859.277 | | E(DIHE)=2854.647 E(IMPR)=462.392 E(VDW )=586.038 E(ELEC)=-21457.893 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=103.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7674.251 E(kin)=6228.436 temperature=350.827 | | Etotal =-13902.687 grad(E)=28.914 E(BOND)=2191.131 E(ANGL)=1667.189 | | E(DIHE)=2837.373 E(IMPR)=315.487 E(VDW )=738.451 E(ELEC)=-21757.736 | | E(HARM)=0.000 E(CDIH)=12.153 E(NCS )=0.000 E(NOE )=93.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7503.884 E(kin)=6290.554 temperature=354.326 | | Etotal =-13794.439 grad(E)=29.099 E(BOND)=2192.188 E(ANGL)=1718.747 | | E(DIHE)=2856.866 E(IMPR)=346.124 E(VDW )=643.671 E(ELEC)=-21663.662 | | E(HARM)=0.000 E(CDIH)=12.431 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.597 E(kin)=75.474 temperature=4.251 | | Etotal =135.554 grad(E)=0.299 E(BOND)=41.039 E(ANGL)=47.981 | | E(DIHE)=7.050 E(IMPR)=29.633 E(VDW )=42.113 E(ELEC)=75.141 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7842.471 E(kin)=6222.509 temperature=350.494 | | Etotal =-14064.980 grad(E)=28.814 E(BOND)=2200.691 E(ANGL)=1605.966 | | E(DIHE)=2855.363 E(IMPR)=320.579 E(VDW )=844.361 E(ELEC)=-21995.405 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=92.132 | | 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)=-7789.213 E(kin)=6234.026 temperature=351.142 | | Etotal =-14023.239 grad(E)=28.819 E(BOND)=2168.574 E(ANGL)=1654.696 | | E(DIHE)=2843.585 E(IMPR)=316.449 E(VDW )=843.810 E(ELEC)=-21959.027 | | E(HARM)=0.000 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=96.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.665 E(kin)=34.214 temperature=1.927 | | Etotal =64.188 grad(E)=0.185 E(BOND)=36.226 E(ANGL)=29.564 | | E(DIHE)=6.443 E(IMPR)=8.996 E(VDW )=39.920 E(ELEC)=67.714 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=8.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7646.549 E(kin)=6262.290 temperature=352.734 | | Etotal =-13908.839 grad(E)=28.959 E(BOND)=2180.381 E(ANGL)=1686.721 | | E(DIHE)=2850.226 E(IMPR)=331.287 E(VDW )=743.740 E(ELEC)=-21811.345 | | E(HARM)=0.000 E(CDIH)=12.392 E(NCS )=0.000 E(NOE )=97.759 | | 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)=202.622 E(kin)=65.057 temperature=3.664 | | Etotal =155.996 grad(E)=0.285 E(BOND)=40.468 E(ANGL)=51.125 | | E(DIHE)=9.471 E(IMPR)=26.451 E(VDW )=108.155 E(ELEC)=164.091 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=6.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7924.317 E(kin)=6232.443 temperature=351.053 | | Etotal =-14156.760 grad(E)=28.299 E(BOND)=2152.843 E(ANGL)=1626.728 | | E(DIHE)=2848.484 E(IMPR)=303.474 E(VDW )=686.613 E(ELEC)=-21885.274 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=98.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7885.191 E(kin)=6223.092 temperature=350.526 | | Etotal =-14108.283 grad(E)=28.752 E(BOND)=2163.180 E(ANGL)=1635.453 | | E(DIHE)=2860.798 E(IMPR)=305.725 E(VDW )=803.002 E(ELEC)=-21988.749 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=98.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.112 E(kin)=44.028 temperature=2.480 | | Etotal =49.325 grad(E)=0.233 E(BOND)=37.197 E(ANGL)=24.486 | | E(DIHE)=6.444 E(IMPR)=11.493 E(VDW )=51.378 E(ELEC)=40.890 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=4.907 | | 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)=-7726.096 E(kin)=6249.224 temperature=351.998 | | Etotal =-13975.320 grad(E)=28.890 E(BOND)=2174.647 E(ANGL)=1669.632 | | E(DIHE)=2853.750 E(IMPR)=322.766 E(VDW )=763.494 E(ELEC)=-21870.479 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=98.048 | | 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 150 steps ----------------------- | E(kin)+E(total)=200.770 E(kin)=61.718 temperature=3.476 | | Etotal =160.853 grad(E)=0.286 E(BOND)=40.234 E(ANGL)=50.264 | | E(DIHE)=9.924 E(IMPR)=25.606 E(VDW )=97.255 E(ELEC)=159.692 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=5.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7935.748 E(kin)=6262.864 temperature=352.767 | | Etotal =-14198.612 grad(E)=28.538 E(BOND)=2120.310 E(ANGL)=1676.871 | | E(DIHE)=2858.868 E(IMPR)=308.857 E(VDW )=703.168 E(ELEC)=-21974.452 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=94.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7889.243 E(kin)=6216.252 temperature=350.141 | | Etotal =-14105.495 grad(E)=28.781 E(BOND)=2165.142 E(ANGL)=1656.660 | | E(DIHE)=2851.752 E(IMPR)=310.745 E(VDW )=705.820 E(ELEC)=-21899.701 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=92.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.658 E(kin)=42.528 temperature=2.395 | | Etotal =46.935 grad(E)=0.234 E(BOND)=47.768 E(ANGL)=22.896 | | E(DIHE)=6.946 E(IMPR)=9.538 E(VDW )=13.594 E(ELEC)=41.861 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=6.853 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7766.883 E(kin)=6240.981 temperature=351.534 | | Etotal =-14007.864 grad(E)=28.863 E(BOND)=2172.271 E(ANGL)=1666.389 | | E(DIHE)=2853.250 E(IMPR)=319.761 E(VDW )=749.076 E(ELEC)=-21877.785 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=96.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.907 E(kin)=59.269 temperature=3.338 | | Etotal =152.096 grad(E)=0.278 E(BOND)=42.443 E(ANGL)=45.359 | | E(DIHE)=9.310 E(IMPR)=23.272 E(VDW )=88.113 E(ELEC)=140.444 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=6.547 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.02192 -0.01806 -0.01640 ang. mom. [amu A/ps] : 136267.26872-275034.07278 -14180.92084 kin. ener. [Kcal/mol] : 0.38280 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8261.024 E(kin)=5797.983 temperature=326.581 | | Etotal =-14059.006 grad(E)=28.567 E(BOND)=2087.762 E(ANGL)=1725.481 | | E(DIHE)=2858.868 E(IMPR)=432.400 E(VDW )=703.168 E(ELEC)=-21974.452 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=94.516 | | 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 758217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8679.704 E(kin)=5751.940 temperature=323.988 | | Etotal =-14431.645 grad(E)=27.731 E(BOND)=2087.464 E(ANGL)=1583.458 | | E(DIHE)=2840.340 E(IMPR)=319.620 E(VDW )=852.707 E(ELEC)=-22225.420 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=101.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8555.450 E(kin)=5819.317 temperature=327.783 | | Etotal =-14374.767 grad(E)=27.940 E(BOND)=2053.892 E(ANGL)=1595.883 | | E(DIHE)=2855.521 E(IMPR)=324.871 E(VDW )=742.556 E(ELEC)=-22053.681 | | E(HARM)=0.000 E(CDIH)=12.810 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.472 E(kin)=48.732 temperature=2.745 | | Etotal =105.232 grad(E)=0.266 E(BOND)=40.861 E(ANGL)=46.846 | | E(DIHE)=6.523 E(IMPR)=33.267 E(VDW )=43.008 E(ELEC)=62.572 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8856.625 E(kin)=5855.843 temperature=329.840 | | Etotal =-14712.467 grad(E)=27.325 E(BOND)=2051.843 E(ANGL)=1555.405 | | E(DIHE)=2851.764 E(IMPR)=298.633 E(VDW )=972.077 E(ELEC)=-22546.180 | | E(HARM)=0.000 E(CDIH)=15.997 E(NCS )=0.000 E(NOE )=87.993 | | 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)=-8784.000 E(kin)=5794.462 temperature=326.383 | | Etotal =-14578.462 grad(E)=27.666 E(BOND)=2036.894 E(ANGL)=1549.390 | | E(DIHE)=2845.745 E(IMPR)=303.938 E(VDW )=915.572 E(ELEC)=-22338.616 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=96.094 | | 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)=44.509 E(kin)=47.002 temperature=2.647 | | Etotal =53.481 grad(E)=0.155 E(BOND)=36.537 E(ANGL)=21.298 | | E(DIHE)=12.955 E(IMPR)=10.161 E(VDW )=64.072 E(ELEC)=101.104 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=3.363 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8669.725 E(kin)=5806.889 temperature=327.083 | | Etotal =-14476.614 grad(E)=27.803 E(BOND)=2045.393 E(ANGL)=1572.636 | | E(DIHE)=2850.633 E(IMPR)=314.405 E(VDW )=829.064 E(ELEC)=-22196.149 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=94.738 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.400 E(kin)=49.461 temperature=2.786 | | Etotal =131.681 grad(E)=0.257 E(BOND)=39.680 E(ANGL)=43.179 | | E(DIHE)=11.362 E(IMPR)=26.730 E(VDW )=102.279 E(ELEC)=165.426 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9039.543 E(kin)=5779.046 temperature=325.515 | | Etotal =-14818.588 grad(E)=27.071 E(BOND)=2047.332 E(ANGL)=1503.611 | | E(DIHE)=2828.271 E(IMPR)=282.587 E(VDW )=923.970 E(ELEC)=-22524.104 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=105.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8961.277 E(kin)=5789.872 temperature=326.125 | | Etotal =-14751.149 grad(E)=27.465 E(BOND)=2023.070 E(ANGL)=1552.219 | | E(DIHE)=2845.397 E(IMPR)=299.055 E(VDW )=957.746 E(ELEC)=-22539.915 | | E(HARM)=0.000 E(CDIH)=14.084 E(NCS )=0.000 E(NOE )=97.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.590 E(kin)=32.685 temperature=1.841 | | Etotal =54.435 grad(E)=0.197 E(BOND)=38.532 E(ANGL)=22.121 | | E(DIHE)=8.114 E(IMPR)=8.531 E(VDW )=21.275 E(ELEC)=49.879 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.660 | | 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)=-8766.909 E(kin)=5801.217 temperature=326.764 | | Etotal =-14568.126 grad(E)=27.690 E(BOND)=2037.952 E(ANGL)=1565.830 | | E(DIHE)=2848.888 E(IMPR)=309.288 E(VDW )=871.958 E(ELEC)=-22310.737 | | E(HARM)=0.000 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=95.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.687 E(kin)=45.292 temperature=2.551 | | Etotal =171.162 grad(E)=0.287 E(BOND)=40.686 E(ANGL)=38.713 | | E(DIHE)=10.681 E(IMPR)=23.515 E(VDW )=103.946 E(ELEC)=212.918 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9024.929 E(kin)=5742.149 temperature=323.436 | | Etotal =-14767.078 grad(E)=27.430 E(BOND)=2048.588 E(ANGL)=1508.681 | | E(DIHE)=2847.761 E(IMPR)=304.707 E(VDW )=861.955 E(ELEC)=-22448.410 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=93.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9031.427 E(kin)=5768.410 temperature=324.916 | | Etotal =-14799.837 grad(E)=27.416 E(BOND)=2015.021 E(ANGL)=1528.040 | | E(DIHE)=2847.846 E(IMPR)=298.354 E(VDW )=855.120 E(ELEC)=-22452.310 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=94.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.766 E(kin)=32.264 temperature=1.817 | | Etotal =33.122 grad(E)=0.231 E(BOND)=33.664 E(ANGL)=29.464 | | E(DIHE)=6.434 E(IMPR)=13.857 E(VDW )=29.697 E(ELEC)=38.688 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8833.038 E(kin)=5793.015 temperature=326.302 | | Etotal =-14626.054 grad(E)=27.622 E(BOND)=2032.219 E(ANGL)=1556.383 | | E(DIHE)=2848.627 E(IMPR)=306.554 E(VDW )=867.748 E(ELEC)=-22346.131 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=95.201 | | 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 200 steps ----------------------- | E(kin)+E(total)=198.904 E(kin)=44.728 temperature=2.519 | | Etotal =179.760 grad(E)=0.299 E(BOND)=40.292 E(ANGL)=40.111 | | E(DIHE)=9.804 E(IMPR)=22.026 E(VDW )=91.527 E(ELEC)=195.277 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=6.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.02144 -0.00176 -0.00454 ang. mom. [amu A/ps] : 13705.22576-271170.04640 123107.76211 kin. ener. [Kcal/mol] : 0.17206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9393.038 E(kin)=5242.617 temperature=295.299 | | Etotal =-14635.655 grad(E)=27.587 E(BOND)=2016.597 E(ANGL)=1552.684 | | E(DIHE)=2847.761 E(IMPR)=424.117 E(VDW )=861.955 E(ELEC)=-22448.410 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=93.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9888.703 E(kin)=5412.966 temperature=304.895 | | Etotal =-15301.669 grad(E)=26.264 E(BOND)=1945.944 E(ANGL)=1401.775 | | E(DIHE)=2828.947 E(IMPR)=281.489 E(VDW )=938.904 E(ELEC)=-22816.352 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=105.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9643.314 E(kin)=5389.545 temperature=303.575 | | Etotal =-15032.859 grad(E)=26.943 E(BOND)=1942.663 E(ANGL)=1482.171 | | E(DIHE)=2844.812 E(IMPR)=308.129 E(VDW )=890.286 E(ELEC)=-22603.096 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=88.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.309 E(kin)=41.109 temperature=2.316 | | Etotal =166.621 grad(E)=0.346 E(BOND)=41.579 E(ANGL)=41.823 | | E(DIHE)=9.441 E(IMPR)=25.616 E(VDW )=18.017 E(ELEC)=111.781 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9909.983 E(kin)=5321.598 temperature=299.748 | | Etotal =-15231.581 grad(E)=26.608 E(BOND)=1947.903 E(ANGL)=1468.327 | | E(DIHE)=2841.537 E(IMPR)=280.460 E(VDW )=916.900 E(ELEC)=-22792.239 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=95.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9945.452 E(kin)=5326.779 temperature=300.040 | | Etotal =-15272.231 grad(E)=26.602 E(BOND)=1919.712 E(ANGL)=1447.533 | | E(DIHE)=2845.009 E(IMPR)=289.237 E(VDW )=949.590 E(ELEC)=-22829.928 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=95.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.569 E(kin)=30.408 temperature=1.713 | | Etotal =37.585 grad(E)=0.182 E(BOND)=28.061 E(ANGL)=22.310 | | E(DIHE)=5.882 E(IMPR)=11.198 E(VDW )=21.307 E(ELEC)=34.087 | | E(HARM)=0.000 E(CDIH)=3.166 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 100 steps ----------------------------- | E(kin)+E(total)=-9794.383 E(kin)=5358.162 temperature=301.808 | | Etotal =-15152.545 grad(E)=26.772 E(BOND)=1931.187 E(ANGL)=1464.852 | | E(DIHE)=2844.911 E(IMPR)=298.683 E(VDW )=919.938 E(ELEC)=-22716.512 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=92.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.365 E(kin)=47.877 temperature=2.697 | | Etotal =170.036 grad(E)=0.325 E(BOND)=37.280 E(ANGL)=37.728 | | E(DIHE)=7.866 E(IMPR)=21.910 E(VDW )=35.617 E(ELEC)=140.327 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9905.594 E(kin)=5401.146 temperature=304.229 | | Etotal =-15306.740 grad(E)=26.414 E(BOND)=1915.502 E(ANGL)=1455.687 | | E(DIHE)=2845.286 E(IMPR)=289.084 E(VDW )=1046.448 E(ELEC)=-22955.541 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=84.860 | | 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)=-9900.465 E(kin)=5327.224 temperature=300.065 | | Etotal =-15227.689 grad(E)=26.675 E(BOND)=1923.004 E(ANGL)=1459.569 | | E(DIHE)=2848.966 E(IMPR)=277.949 E(VDW )=966.096 E(ELEC)=-22809.335 | | E(HARM)=0.000 E(CDIH)=10.832 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 50 steps ----------------------- | E(kin)+E(total)=13.061 E(kin)=24.405 temperature=1.375 | | Etotal =26.250 grad(E)=0.105 E(BOND)=31.803 E(ANGL)=20.677 | | E(DIHE)=10.518 E(IMPR)=8.888 E(VDW )=41.336 E(ELEC)=51.774 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9829.744 E(kin)=5347.849 temperature=301.227 | | Etotal =-15177.593 grad(E)=26.740 E(BOND)=1928.460 E(ANGL)=1463.091 | | E(DIHE)=2846.262 E(IMPR)=291.772 E(VDW )=935.324 E(ELEC)=-22747.453 | | E(HARM)=0.000 E(CDIH)=11.827 E(NCS )=0.000 E(NOE )=93.125 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.006 E(kin)=44.038 temperature=2.481 | | Etotal =144.081 grad(E)=0.276 E(BOND)=35.757 E(ANGL)=33.131 | | E(DIHE)=9.043 E(IMPR)=21.021 E(VDW )=43.459 E(ELEC)=126.238 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=7.295 | | 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 768010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10040.826 E(kin)=5343.823 temperature=301.000 | | Etotal =-15384.649 grad(E)=26.728 E(BOND)=1957.859 E(ANGL)=1411.092 | | E(DIHE)=2851.419 E(IMPR)=278.201 E(VDW )=1014.039 E(ELEC)=-22999.600 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=88.530 | | 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)=-9997.212 E(kin)=5342.213 temperature=300.909 | | Etotal =-15339.425 grad(E)=26.585 E(BOND)=1927.063 E(ANGL)=1431.210 | | E(DIHE)=2853.981 E(IMPR)=280.897 E(VDW )=1032.186 E(ELEC)=-22965.493 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=89.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.464 E(kin)=27.247 temperature=1.535 | | Etotal =38.217 grad(E)=0.172 E(BOND)=25.879 E(ANGL)=19.461 | | E(DIHE)=6.518 E(IMPR)=11.917 E(VDW )=23.744 E(ELEC)=24.773 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=5.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9871.611 E(kin)=5346.440 temperature=301.147 | | Etotal =-15218.051 grad(E)=26.701 E(BOND)=1928.111 E(ANGL)=1455.121 | | E(DIHE)=2848.192 E(IMPR)=289.053 E(VDW )=959.539 E(ELEC)=-22801.963 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=92.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.337 E(kin)=40.572 temperature=2.285 | | Etotal =144.379 grad(E)=0.263 E(BOND)=33.567 E(ANGL)=33.294 | | E(DIHE)=9.117 E(IMPR)=19.726 E(VDW )=57.590 E(ELEC)=144.981 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=7.062 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.01301 0.03739 0.02018 ang. mom. [amu A/ps] : -57205.13020 -92893.00545 178350.83702 kin. ener. [Kcal/mol] : 0.70262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10352.345 E(kin)=4929.659 temperature=277.672 | | Etotal =-15282.004 grad(E)=26.950 E(BOND)=1927.394 E(ANGL)=1455.232 | | E(DIHE)=2851.419 E(IMPR)=367.170 E(VDW )=1014.039 E(ELEC)=-22999.600 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=88.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10883.749 E(kin)=4909.736 temperature=276.549 | | Etotal =-15793.484 grad(E)=25.792 E(BOND)=1845.565 E(ANGL)=1306.847 | | E(DIHE)=2855.520 E(IMPR)=263.573 E(VDW )=953.429 E(ELEC)=-23123.595 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=94.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10705.349 E(kin)=4946.408 temperature=278.615 | | Etotal =-15651.757 grad(E)=26.078 E(BOND)=1859.641 E(ANGL)=1362.421 | | E(DIHE)=2860.132 E(IMPR)=279.724 E(VDW )=942.705 E(ELEC)=-23060.841 | | E(HARM)=0.000 E(CDIH)=13.681 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.343 E(kin)=45.432 temperature=2.559 | | Etotal =129.191 grad(E)=0.272 E(BOND)=31.513 E(ANGL)=37.532 | | E(DIHE)=7.045 E(IMPR)=21.591 E(VDW )=32.655 E(ELEC)=79.609 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11022.228 E(kin)=4898.744 temperature=275.930 | | Etotal =-15920.972 grad(E)=25.375 E(BOND)=1808.267 E(ANGL)=1316.958 | | E(DIHE)=2845.059 E(IMPR)=279.419 E(VDW )=968.571 E(ELEC)=-23242.101 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=93.899 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10957.042 E(kin)=4898.201 temperature=275.900 | | Etotal =-15855.243 grad(E)=25.732 E(BOND)=1829.191 E(ANGL)=1340.194 | | E(DIHE)=2848.666 E(IMPR)=269.867 E(VDW )=954.225 E(ELEC)=-23198.273 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=90.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.246 E(kin)=24.621 temperature=1.387 | | Etotal =51.831 grad(E)=0.217 E(BOND)=26.111 E(ANGL)=17.479 | | E(DIHE)=9.283 E(IMPR)=8.312 E(VDW )=44.786 E(ELEC)=72.885 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=7.786 | | 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)=-10831.196 E(kin)=4922.304 temperature=277.257 | | Etotal =-15753.500 grad(E)=25.905 E(BOND)=1844.416 E(ANGL)=1351.308 | | E(DIHE)=2854.399 E(IMPR)=274.796 E(VDW )=948.465 E(ELEC)=-23129.557 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=90.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.583 E(kin)=43.773 temperature=2.466 | | Etotal =141.563 grad(E)=0.301 E(BOND)=32.699 E(ANGL)=31.314 | | E(DIHE)=10.038 E(IMPR)=17.086 E(VDW )=39.613 E(ELEC)=102.698 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=6.109 | | 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 772705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11131.158 E(kin)=4899.263 temperature=275.959 | | Etotal =-16030.421 grad(E)=25.350 E(BOND)=1813.273 E(ANGL)=1301.448 | | E(DIHE)=2824.762 E(IMPR)=253.186 E(VDW )=1052.142 E(ELEC)=-23374.230 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=88.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11064.814 E(kin)=4895.782 temperature=275.763 | | Etotal =-15960.596 grad(E)=25.596 E(BOND)=1817.302 E(ANGL)=1321.774 | | E(DIHE)=2836.060 E(IMPR)=267.558 E(VDW )=1019.740 E(ELEC)=-23322.203 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=90.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.489 E(kin)=29.835 temperature=1.681 | | Etotal =50.031 grad(E)=0.231 E(BOND)=23.514 E(ANGL)=26.193 | | E(DIHE)=4.748 E(IMPR)=11.952 E(VDW )=34.973 E(ELEC)=52.511 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10909.069 E(kin)=4913.464 temperature=276.759 | | Etotal =-15822.532 grad(E)=25.802 E(BOND)=1835.378 E(ANGL)=1341.463 | | E(DIHE)=2848.286 E(IMPR)=272.383 E(VDW )=972.223 E(ELEC)=-23193.772 | | E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=90.603 | | 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)=180.858 E(kin)=41.599 temperature=2.343 | | Etotal =154.030 grad(E)=0.315 E(BOND)=32.565 E(ANGL)=32.806 | | E(DIHE)=12.224 E(IMPR)=15.933 E(VDW )=50.821 E(ELEC)=127.270 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11096.560 E(kin)=4900.253 temperature=276.015 | | Etotal =-15996.813 grad(E)=25.542 E(BOND)=1799.507 E(ANGL)=1348.286 | | E(DIHE)=2855.292 E(IMPR)=264.797 E(VDW )=998.253 E(ELEC)=-23364.479 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=87.213 | | 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)=-11130.184 E(kin)=4878.653 temperature=274.799 | | Etotal =-16008.837 grad(E)=25.512 E(BOND)=1812.177 E(ANGL)=1328.006 | | E(DIHE)=2837.609 E(IMPR)=266.125 E(VDW )=1009.335 E(ELEC)=-23364.030 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=89.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.415 E(kin)=38.442 temperature=2.165 | | Etotal =48.925 grad(E)=0.195 E(BOND)=33.133 E(ANGL)=25.909 | | E(DIHE)=10.620 E(IMPR)=8.224 E(VDW )=32.113 E(ELEC)=45.467 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10964.347 E(kin)=4904.761 temperature=276.269 | | Etotal =-15869.108 grad(E)=25.729 E(BOND)=1829.578 E(ANGL)=1338.099 | | E(DIHE)=2845.617 E(IMPR)=270.819 E(VDW )=981.501 E(ELEC)=-23236.336 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=90.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.333 E(kin)=43.526 temperature=2.452 | | Etotal =157.798 grad(E)=0.316 E(BOND)=34.216 E(ANGL)=31.764 | | E(DIHE)=12.714 E(IMPR)=14.651 E(VDW )=49.529 E(ELEC)=134.537 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=5.911 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.01511 -0.02241 -0.02070 ang. mom. [amu A/ps] :-261949.52094-208756.64022 116615.59749 kin. ener. [Kcal/mol] : 0.41252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11475.419 E(kin)=4418.458 temperature=248.877 | | Etotal =-15893.877 grad(E)=25.882 E(BOND)=1773.937 E(ANGL)=1390.808 | | E(DIHE)=2855.292 E(IMPR)=350.781 E(VDW )=998.253 E(ELEC)=-23364.479 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=87.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12002.262 E(kin)=4469.246 temperature=251.738 | | Etotal =-16471.507 grad(E)=24.688 E(BOND)=1758.674 E(ANGL)=1228.670 | | E(DIHE)=2852.072 E(IMPR)=240.605 E(VDW )=1046.936 E(ELEC)=-23702.307 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=90.296 | | 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)=-11793.078 E(kin)=4503.293 temperature=253.656 | | Etotal =-16296.371 grad(E)=25.077 E(BOND)=1755.460 E(ANGL)=1275.343 | | E(DIHE)=2847.948 E(IMPR)=264.624 E(VDW )=996.704 E(ELEC)=-23541.308 | | E(HARM)=0.000 E(CDIH)=11.817 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 50 steps ----------------------- | E(kin)+E(total)=171.418 E(kin)=43.140 temperature=2.430 | | Etotal =151.291 grad(E)=0.284 E(BOND)=37.533 E(ANGL)=43.451 | | E(DIHE)=9.262 E(IMPR)=16.084 E(VDW )=35.677 E(ELEC)=113.505 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12064.353 E(kin)=4418.539 temperature=248.882 | | Etotal =-16482.892 grad(E)=24.767 E(BOND)=1763.724 E(ANGL)=1191.885 | | E(DIHE)=2849.978 E(IMPR)=250.586 E(VDW )=1113.185 E(ELEC)=-23755.740 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=87.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12074.735 E(kin)=4444.937 temperature=250.369 | | Etotal =-16519.672 grad(E)=24.713 E(BOND)=1733.049 E(ANGL)=1220.716 | | E(DIHE)=2850.043 E(IMPR)=252.223 E(VDW )=1122.290 E(ELEC)=-23800.037 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=92.095 | | 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)=29.442 E(kin)=31.611 temperature=1.781 | | Etotal =34.769 grad(E)=0.228 E(BOND)=33.386 E(ANGL)=23.843 | | E(DIHE)=6.067 E(IMPR)=8.104 E(VDW )=43.255 E(ELEC)=55.354 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11933.907 E(kin)=4474.115 temperature=252.012 | | Etotal =-16408.022 grad(E)=24.895 E(BOND)=1744.254 E(ANGL)=1248.030 | | E(DIHE)=2848.995 E(IMPR)=258.424 E(VDW )=1059.497 E(ELEC)=-23670.673 | | E(HARM)=0.000 E(CDIH)=10.883 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 100 steps ----------------------- | E(kin)+E(total)=186.971 E(kin)=47.765 temperature=2.690 | | Etotal =156.572 grad(E)=0.315 E(BOND)=37.246 E(ANGL)=44.433 | | E(DIHE)=7.899 E(IMPR)=14.165 E(VDW )=74.262 E(ELEC)=157.191 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=6.647 | | 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 780321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12123.020 E(kin)=4476.175 temperature=252.128 | | Etotal =-16599.194 grad(E)=24.441 E(BOND)=1712.696 E(ANGL)=1173.838 | | E(DIHE)=2844.178 E(IMPR)=256.455 E(VDW )=1132.239 E(ELEC)=-23821.261 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=91.482 | | 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)=-12094.555 E(kin)=4446.670 temperature=250.466 | | Etotal =-16541.225 grad(E)=24.661 E(BOND)=1728.039 E(ANGL)=1217.931 | | E(DIHE)=2847.090 E(IMPR)=255.762 E(VDW )=1130.533 E(ELEC)=-23822.449 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=89.808 | | 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)=28.858 E(kin)=25.880 temperature=1.458 | | Etotal =36.895 grad(E)=0.169 E(BOND)=28.230 E(ANGL)=25.363 | | E(DIHE)=5.712 E(IMPR)=12.305 E(VDW )=11.010 E(ELEC)=33.257 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11987.456 E(kin)=4464.967 temperature=251.497 | | Etotal =-16452.423 grad(E)=24.817 E(BOND)=1738.849 E(ANGL)=1237.997 | | E(DIHE)=2848.360 E(IMPR)=257.536 E(VDW )=1083.176 E(ELEC)=-23721.265 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=91.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.225 E(kin)=43.722 temperature=2.463 | | Etotal =144.013 grad(E)=0.297 E(BOND)=35.340 E(ANGL)=41.617 | | E(DIHE)=7.299 E(IMPR)=13.631 E(VDW )=69.558 E(ELEC)=148.191 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=6.718 | | 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 782017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12193.051 E(kin)=4394.908 temperature=247.551 | | Etotal =-16587.959 grad(E)=24.536 E(BOND)=1725.777 E(ANGL)=1229.290 | | E(DIHE)=2850.979 E(IMPR)=277.751 E(VDW )=1153.162 E(ELEC)=-23914.878 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=85.026 | | 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)=-12163.908 E(kin)=4445.588 temperature=250.405 | | Etotal =-16609.496 grad(E)=24.567 E(BOND)=1713.502 E(ANGL)=1211.991 | | E(DIHE)=2847.572 E(IMPR)=258.982 E(VDW )=1078.032 E(ELEC)=-23819.627 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=88.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.280 E(kin)=22.351 temperature=1.259 | | Etotal =28.608 grad(E)=0.139 E(BOND)=29.227 E(ANGL)=17.121 | | E(DIHE)=8.155 E(IMPR)=14.200 E(VDW )=39.988 E(ELEC)=59.670 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12031.569 E(kin)=4460.122 temperature=251.224 | | Etotal =-16491.691 grad(E)=24.755 E(BOND)=1732.512 E(ANGL)=1231.495 | | E(DIHE)=2848.163 E(IMPR)=257.898 E(VDW )=1081.890 E(ELEC)=-23745.856 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=90.858 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.218 E(kin)=40.361 temperature=2.273 | | Etotal =142.777 grad(E)=0.287 E(BOND)=35.647 E(ANGL)=38.717 | | E(DIHE)=7.530 E(IMPR)=13.790 E(VDW )=63.510 E(ELEC)=138.472 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.00296 -0.02274 0.01663 ang. mom. [amu A/ps] :-299982.64395-120927.18176 73882.18122 kin. ener. [Kcal/mol] : 0.28558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12560.302 E(kin)=3927.043 temperature=221.197 | | Etotal =-16487.345 grad(E)=25.083 E(BOND)=1699.401 E(ANGL)=1267.995 | | E(DIHE)=2850.979 E(IMPR)=366.038 E(VDW )=1153.162 E(ELEC)=-23914.878 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=85.026 | | 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 785136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13068.227 E(kin)=4024.755 temperature=226.701 | | Etotal =-17092.982 grad(E)=23.848 E(BOND)=1630.675 E(ANGL)=1111.874 | | E(DIHE)=2852.377 E(IMPR)=230.532 E(VDW )=1078.636 E(ELEC)=-24095.394 | | E(HARM)=0.000 E(CDIH)=10.095 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12859.278 E(kin)=4058.420 temperature=228.597 | | Etotal =-16917.697 grad(E)=23.982 E(BOND)=1646.482 E(ANGL)=1144.435 | | E(DIHE)=2846.776 E(IMPR)=263.391 E(VDW )=1063.745 E(ELEC)=-23985.988 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=90.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.491 E(kin)=38.422 temperature=2.164 | | Etotal =149.102 grad(E)=0.388 E(BOND)=32.469 E(ANGL)=33.795 | | E(DIHE)=5.235 E(IMPR)=17.937 E(VDW )=33.532 E(ELEC)=84.884 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13189.753 E(kin)=4020.406 temperature=226.456 | | Etotal =-17210.160 grad(E)=23.408 E(BOND)=1615.449 E(ANGL)=1100.982 | | E(DIHE)=2848.064 E(IMPR)=257.183 E(VDW )=1157.728 E(ELEC)=-24282.029 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=85.100 | | 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)=-13137.066 E(kin)=4008.821 temperature=225.804 | | Etotal =-17145.887 grad(E)=23.605 E(BOND)=1622.262 E(ANGL)=1108.737 | | E(DIHE)=2850.542 E(IMPR)=246.820 E(VDW )=1121.438 E(ELEC)=-24202.460 | | E(HARM)=0.000 E(CDIH)=13.134 E(NCS )=0.000 E(NOE )=93.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.155 E(kin)=23.552 temperature=1.327 | | Etotal =32.926 grad(E)=0.218 E(BOND)=23.207 E(ANGL)=21.289 | | E(DIHE)=3.439 E(IMPR)=7.695 E(VDW )=28.451 E(ELEC)=58.808 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12998.172 E(kin)=4033.621 temperature=227.201 | | Etotal =-17031.792 grad(E)=23.794 E(BOND)=1634.372 E(ANGL)=1126.586 | | E(DIHE)=2848.659 E(IMPR)=255.105 E(VDW )=1092.591 E(ELEC)=-24094.224 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=92.058 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.488 E(kin)=40.379 temperature=2.274 | | Etotal =157.084 grad(E)=0.367 E(BOND)=30.709 E(ANGL)=33.410 | | E(DIHE)=4.813 E(IMPR)=16.098 E(VDW )=42.415 E(ELEC)=130.564 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=6.063 | | 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 787481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13106.946 E(kin)=4005.842 temperature=225.636 | | Etotal =-17112.787 grad(E)=23.589 E(BOND)=1632.885 E(ANGL)=1114.508 | | E(DIHE)=2842.511 E(IMPR)=246.050 E(VDW )=1144.260 E(ELEC)=-24186.279 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=85.830 | | 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)=-13169.071 E(kin)=3984.154 temperature=224.414 | | Etotal =-17153.225 grad(E)=23.543 E(BOND)=1621.952 E(ANGL)=1108.493 | | E(DIHE)=2841.851 E(IMPR)=244.176 E(VDW )=1213.476 E(ELEC)=-24282.063 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=88.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.591 E(kin)=23.066 temperature=1.299 | | Etotal =37.716 grad(E)=0.203 E(BOND)=24.621 E(ANGL)=19.841 | | E(DIHE)=6.386 E(IMPR)=10.047 E(VDW )=43.565 E(ELEC)=59.084 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13055.138 E(kin)=4017.132 temperature=226.272 | | Etotal =-17072.270 grad(E)=23.710 E(BOND)=1630.232 E(ANGL)=1120.555 | | E(DIHE)=2846.390 E(IMPR)=251.462 E(VDW )=1132.886 E(ELEC)=-24156.837 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=90.845 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.980 E(kin)=42.522 temperature=2.395 | | Etotal =142.131 grad(E)=0.343 E(BOND)=29.412 E(ANGL)=30.792 | | E(DIHE)=6.272 E(IMPR)=15.263 E(VDW )=71.270 E(ELEC)=142.720 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13243.527 E(kin)=3969.441 temperature=223.586 | | Etotal =-17212.968 grad(E)=23.640 E(BOND)=1597.643 E(ANGL)=1169.433 | | E(DIHE)=2847.302 E(IMPR)=235.021 E(VDW )=1218.025 E(ELEC)=-24382.076 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=89.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13181.528 E(kin)=4011.252 temperature=225.941 | | Etotal =-17192.779 grad(E)=23.493 E(BOND)=1628.643 E(ANGL)=1131.362 | | E(DIHE)=2834.806 E(IMPR)=244.349 E(VDW )=1151.341 E(ELEC)=-24286.290 | | E(HARM)=0.000 E(CDIH)=10.881 E(NCS )=0.000 E(NOE )=92.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.278 E(kin)=22.195 temperature=1.250 | | Etotal =41.808 grad(E)=0.171 E(BOND)=27.901 E(ANGL)=19.187 | | E(DIHE)=6.661 E(IMPR)=10.262 E(VDW )=26.675 E(ELEC)=70.395 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=3.658 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13086.736 E(kin)=4015.662 temperature=226.189 | | Etotal =-17102.397 grad(E)=23.656 E(BOND)=1629.835 E(ANGL)=1123.257 | | E(DIHE)=2843.494 E(IMPR)=249.684 E(VDW )=1137.500 E(ELEC)=-24189.200 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=91.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.274 E(kin)=38.545 temperature=2.171 | | Etotal =135.318 grad(E)=0.323 E(BOND)=29.050 E(ANGL)=28.723 | | E(DIHE)=8.109 E(IMPR)=14.509 E(VDW )=63.650 E(ELEC)=140.206 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.02557 0.02384 0.01616 ang. mom. [amu A/ps] : 6386.55512 33650.06092 37990.78075 kin. ener. [Kcal/mol] : 0.52784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13606.877 E(kin)=3569.860 temperature=201.079 | | Etotal =-17176.737 grad(E)=23.772 E(BOND)=1575.803 E(ANGL)=1208.447 | | E(DIHE)=2847.302 E(IMPR)=254.078 E(VDW )=1218.025 E(ELEC)=-24382.076 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=89.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14096.333 E(kin)=3594.716 temperature=202.479 | | Etotal =-17691.048 grad(E)=22.388 E(BOND)=1531.202 E(ANGL)=1024.322 | | E(DIHE)=2832.379 E(IMPR)=225.398 E(VDW )=1241.068 E(ELEC)=-24650.782 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=93.555 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13927.355 E(kin)=3610.378 temperature=203.361 | | Etotal =-17537.733 grad(E)=22.760 E(BOND)=1555.729 E(ANGL)=1079.515 | | E(DIHE)=2836.966 E(IMPR)=230.673 E(VDW )=1181.456 E(ELEC)=-24524.303 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=91.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.964 E(kin)=42.355 temperature=2.386 | | Etotal =116.781 grad(E)=0.298 E(BOND)=28.569 E(ANGL)=39.401 | | E(DIHE)=6.745 E(IMPR)=7.438 E(VDW )=49.258 E(ELEC)=88.169 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14265.634 E(kin)=3608.621 temperature=203.262 | | Etotal =-17874.254 grad(E)=22.042 E(BOND)=1510.025 E(ANGL)=1025.379 | | E(DIHE)=2835.601 E(IMPR)=211.702 E(VDW )=1284.095 E(ELEC)=-24826.795 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=77.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14186.080 E(kin)=3571.407 temperature=201.166 | | Etotal =-17757.487 grad(E)=22.394 E(BOND)=1535.631 E(ANGL)=1032.747 | | E(DIHE)=2833.441 E(IMPR)=222.067 E(VDW )=1257.941 E(ELEC)=-24740.092 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=91.193 | | 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)=49.474 E(kin)=16.223 temperature=0.914 | | Etotal =51.946 grad(E)=0.177 E(BOND)=23.481 E(ANGL)=22.348 | | E(DIHE)=4.422 E(IMPR)=8.730 E(VDW )=13.130 E(ELEC)=56.987 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.827 | | 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)=-14056.718 E(kin)=3590.892 temperature=202.263 | | Etotal =-17647.610 grad(E)=22.577 E(BOND)=1545.680 E(ANGL)=1056.131 | | E(DIHE)=2835.204 E(IMPR)=226.370 E(VDW )=1219.698 E(ELEC)=-24632.198 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=91.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.148 E(kin)=37.526 temperature=2.114 | | Etotal =142.271 grad(E)=0.306 E(BOND)=28.013 E(ANGL)=39.657 | | E(DIHE)=5.969 E(IMPR)=9.180 E(VDW )=52.554 E(ELEC)=130.965 | | E(HARM)=0.000 E(CDIH)=2.151 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 | ------------------------------------------------------------------------------- NBONDS: found 792440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14278.067 E(kin)=3538.093 temperature=199.289 | | Etotal =-17816.161 grad(E)=22.379 E(BOND)=1510.596 E(ANGL)=1057.868 | | E(DIHE)=2837.266 E(IMPR)=216.159 E(VDW )=1298.560 E(ELEC)=-24831.292 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=80.590 | | 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)=-14288.792 E(kin)=3551.198 temperature=200.027 | | Etotal =-17839.990 grad(E)=22.254 E(BOND)=1525.248 E(ANGL)=1030.784 | | E(DIHE)=2834.492 E(IMPR)=225.890 E(VDW )=1310.677 E(ELEC)=-24867.649 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=87.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.165 E(kin)=17.490 temperature=0.985 | | Etotal =17.292 grad(E)=0.095 E(BOND)=23.884 E(ANGL)=19.193 | | E(DIHE)=6.571 E(IMPR)=6.407 E(VDW )=12.952 E(ELEC)=27.791 | | E(HARM)=0.000 E(CDIH)=2.252 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14134.076 E(kin)=3577.661 temperature=201.518 | | Etotal =-17711.736 grad(E)=22.469 E(BOND)=1538.869 E(ANGL)=1047.682 | | E(DIHE)=2834.966 E(IMPR)=226.210 E(VDW )=1250.025 E(ELEC)=-24710.682 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=90.061 | | 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)=176.252 E(kin)=37.295 temperature=2.101 | | Etotal =147.710 grad(E)=0.297 E(BOND)=28.392 E(ANGL)=36.250 | | E(DIHE)=6.185 E(IMPR)=8.362 E(VDW )=61.127 E(ELEC)=154.956 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14290.192 E(kin)=3547.164 temperature=199.800 | | Etotal =-17837.355 grad(E)=22.241 E(BOND)=1518.483 E(ANGL)=1033.671 | | E(DIHE)=2838.949 E(IMPR)=225.812 E(VDW )=1273.185 E(ELEC)=-24826.795 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=85.052 | | 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)=-14297.126 E(kin)=3552.128 temperature=200.080 | | Etotal =-17849.253 grad(E)=22.209 E(BOND)=1526.167 E(ANGL)=1022.729 | | E(DIHE)=2833.820 E(IMPR)=223.568 E(VDW )=1272.032 E(ELEC)=-24829.184 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=91.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.742 E(kin)=14.064 temperature=0.792 | | Etotal =16.062 grad(E)=0.096 E(BOND)=24.153 E(ANGL)=15.709 | | E(DIHE)=3.762 E(IMPR)=6.449 E(VDW )=11.490 E(ELEC)=28.245 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14174.838 E(kin)=3571.278 temperature=201.158 | | Etotal =-17746.116 grad(E)=22.404 E(BOND)=1535.694 E(ANGL)=1041.444 | | E(DIHE)=2834.680 E(IMPR)=225.550 E(VDW )=1255.526 E(ELEC)=-24740.307 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=90.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.279 E(kin)=34.855 temperature=1.963 | | Etotal =141.329 grad(E)=0.285 E(BOND)=27.940 E(ANGL)=34.117 | | E(DIHE)=5.699 E(IMPR)=8.009 E(VDW )=54.094 E(ELEC)=144.364 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=5.183 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00778 0.00909 0.01412 ang. mom. [amu A/ps] : -93547.74157 194657.21275 -5626.83267 kin. ener. [Kcal/mol] : 0.12198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14710.239 E(kin)=3106.412 temperature=174.974 | | Etotal =-17816.650 grad(E)=22.294 E(BOND)=1496.534 E(ANGL)=1066.801 | | E(DIHE)=2838.949 E(IMPR)=235.336 E(VDW )=1273.185 E(ELEC)=-24826.795 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=85.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15229.733 E(kin)=3109.625 temperature=175.155 | | Etotal =-18339.358 grad(E)=20.980 E(BOND)=1417.620 E(ANGL)=914.376 | | E(DIHE)=2833.260 E(IMPR)=207.961 E(VDW )=1311.187 E(ELEC)=-25117.315 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=82.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15027.386 E(kin)=3170.124 temperature=178.563 | | Etotal =-18197.510 grad(E)=21.231 E(BOND)=1446.698 E(ANGL)=949.019 | | E(DIHE)=2834.818 E(IMPR)=209.443 E(VDW )=1255.431 E(ELEC)=-24992.778 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=89.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.639 E(kin)=41.520 temperature=2.339 | | Etotal =135.518 grad(E)=0.382 E(BOND)=37.888 E(ANGL)=30.956 | | E(DIHE)=5.894 E(IMPR)=10.327 E(VDW )=27.510 E(ELEC)=109.838 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15283.053 E(kin)=3140.543 temperature=176.896 | | Etotal =-18423.596 grad(E)=20.599 E(BOND)=1384.021 E(ANGL)=888.445 | | E(DIHE)=2826.665 E(IMPR)=216.391 E(VDW )=1396.143 E(ELEC)=-25228.164 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=85.319 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15251.740 E(kin)=3113.402 temperature=175.368 | | Etotal =-18365.143 grad(E)=20.874 E(BOND)=1421.598 E(ANGL)=923.186 | | E(DIHE)=2830.367 E(IMPR)=207.868 E(VDW )=1365.433 E(ELEC)=-25211.023 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=88.094 | | 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)=12.500 E(kin)=20.435 temperature=1.151 | | Etotal =25.704 grad(E)=0.221 E(BOND)=27.955 E(ANGL)=18.045 | | E(DIHE)=4.315 E(IMPR)=6.812 E(VDW )=30.269 E(ELEC)=49.262 | | E(HARM)=0.000 E(CDIH)=1.691 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 100 steps ----------------------------- | E(kin)+E(total)=-15139.563 E(kin)=3141.763 temperature=176.965 | | Etotal =-18281.326 grad(E)=21.053 E(BOND)=1434.148 E(ANGL)=936.102 | | E(DIHE)=2832.593 E(IMPR)=208.655 E(VDW )=1310.432 E(ELEC)=-25101.901 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=89.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.388 E(kin)=43.302 temperature=2.439 | | Etotal =128.600 grad(E)=0.359 E(BOND)=35.581 E(ANGL)=28.439 | | E(DIHE)=5.624 E(IMPR)=8.783 E(VDW )=62.142 E(ELEC)=138.396 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15320.490 E(kin)=3111.260 temperature=175.247 | | Etotal =-18431.750 grad(E)=20.690 E(BOND)=1388.014 E(ANGL)=905.092 | | E(DIHE)=2835.123 E(IMPR)=200.246 E(VDW )=1362.896 E(ELEC)=-25227.995 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=95.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15310.302 E(kin)=3111.104 temperature=175.238 | | Etotal =-18421.406 grad(E)=20.800 E(BOND)=1421.697 E(ANGL)=914.025 | | E(DIHE)=2835.304 E(IMPR)=199.074 E(VDW )=1382.293 E(ELEC)=-25276.393 | | E(HARM)=0.000 E(CDIH)=11.182 E(NCS )=0.000 E(NOE )=91.412 | | 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)=8.651 E(kin)=15.879 temperature=0.894 | | Etotal =14.887 grad(E)=0.138 E(BOND)=22.088 E(ANGL)=15.285 | | E(DIHE)=5.377 E(IMPR)=7.998 E(VDW )=21.343 E(ELEC)=37.353 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15196.476 E(kin)=3131.544 temperature=176.390 | | Etotal =-18328.019 grad(E)=20.968 E(BOND)=1429.998 E(ANGL)=928.743 | | E(DIHE)=2833.496 E(IMPR)=205.462 E(VDW )=1334.386 E(ELEC)=-25160.065 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=89.826 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.406 E(kin)=39.281 temperature=2.213 | | Etotal =124.337 grad(E)=0.326 E(BOND)=32.266 E(ANGL)=26.933 | | E(DIHE)=5.688 E(IMPR)=9.652 E(VDW )=62.240 E(ELEC)=141.422 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15298.042 E(kin)=3113.822 temperature=175.391 | | Etotal =-18411.864 grad(E)=20.903 E(BOND)=1388.118 E(ANGL)=957.683 | | E(DIHE)=2846.595 E(IMPR)=207.082 E(VDW )=1407.908 E(ELEC)=-25318.855 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=88.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15314.565 E(kin)=3104.500 temperature=174.866 | | Etotal =-18419.065 grad(E)=20.770 E(BOND)=1418.001 E(ANGL)=921.936 | | E(DIHE)=2842.537 E(IMPR)=203.364 E(VDW )=1362.804 E(ELEC)=-25267.467 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=89.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.306 E(kin)=19.432 temperature=1.095 | | Etotal =20.815 grad(E)=0.172 E(BOND)=23.079 E(ANGL)=18.537 | | E(DIHE)=6.693 E(IMPR)=11.157 E(VDW )=18.647 E(ELEC)=35.638 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15225.998 E(kin)=3124.783 temperature=176.009 | | Etotal =-18350.781 grad(E)=20.919 E(BOND)=1426.999 E(ANGL)=927.041 | | E(DIHE)=2835.757 E(IMPR)=204.937 E(VDW )=1341.490 E(ELEC)=-25186.916 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=89.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.608 E(kin)=37.266 temperature=2.099 | | Etotal =115.141 grad(E)=0.308 E(BOND)=30.675 E(ANGL)=25.271 | | E(DIHE)=7.127 E(IMPR)=10.090 E(VDW )=56.069 E(ELEC)=132.214 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.01428 -0.03029 0.02812 ang. mom. [amu A/ps] : -17628.65373 86349.57612 123710.33089 kin. ener. [Kcal/mol] : 0.68060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15742.009 E(kin)=2640.141 temperature=148.710 | | Etotal =-18382.150 grad(E)=21.042 E(BOND)=1377.079 E(ANGL)=990.064 | | E(DIHE)=2846.595 E(IMPR)=215.454 E(VDW )=1407.908 E(ELEC)=-25318.855 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=88.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16219.953 E(kin)=2682.827 temperature=151.115 | | Etotal =-18902.780 grad(E)=19.627 E(BOND)=1333.050 E(ANGL)=847.916 | | E(DIHE)=2833.253 E(IMPR)=186.788 E(VDW )=1379.569 E(ELEC)=-25576.640 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=85.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16044.280 E(kin)=2722.424 temperature=153.345 | | Etotal =-18766.705 grad(E)=19.798 E(BOND)=1344.070 E(ANGL)=862.560 | | E(DIHE)=2838.318 E(IMPR)=186.835 E(VDW )=1359.617 E(ELEC)=-25457.319 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=89.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.215 E(kin)=40.086 temperature=2.258 | | Etotal =124.727 grad(E)=0.393 E(BOND)=26.240 E(ANGL)=31.672 | | E(DIHE)=3.881 E(IMPR)=10.066 E(VDW )=25.969 E(ELEC)=71.074 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.057 | | 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 800838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16303.048 E(kin)=2658.284 temperature=149.732 | | Etotal =-18961.332 grad(E)=19.036 E(BOND)=1283.826 E(ANGL)=799.375 | | E(DIHE)=2833.197 E(IMPR)=195.270 E(VDW )=1424.601 E(ELEC)=-25589.962 | | E(HARM)=0.000 E(CDIH)=9.210 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16289.957 E(kin)=2671.202 temperature=150.460 | | Etotal =-18961.160 grad(E)=19.349 E(BOND)=1324.183 E(ANGL)=809.954 | | E(DIHE)=2836.184 E(IMPR)=177.960 E(VDW )=1419.992 E(ELEC)=-25626.790 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=88.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.968 E(kin)=22.665 temperature=1.277 | | Etotal =25.502 grad(E)=0.245 E(BOND)=27.097 E(ANGL)=18.669 | | E(DIHE)=3.224 E(IMPR)=7.155 E(VDW )=13.709 E(ELEC)=27.237 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16167.119 E(kin)=2696.813 temperature=151.903 | | Etotal =-18863.932 grad(E)=19.574 E(BOND)=1334.127 E(ANGL)=836.257 | | E(DIHE)=2837.251 E(IMPR)=182.397 E(VDW )=1389.804 E(ELEC)=-25542.055 | | E(HARM)=0.000 E(CDIH)=9.301 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)=162.434 E(kin)=41.427 temperature=2.333 | | Etotal =132.502 grad(E)=0.397 E(BOND)=28.465 E(ANGL)=36.982 | | E(DIHE)=3.724 E(IMPR)=9.795 E(VDW )=36.639 E(ELEC)=100.383 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16363.126 E(kin)=2680.348 temperature=150.975 | | Etotal =-19043.475 grad(E)=19.093 E(BOND)=1286.563 E(ANGL)=812.449 | | E(DIHE)=2831.219 E(IMPR)=183.719 E(VDW )=1476.321 E(ELEC)=-25728.058 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=85.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16320.228 E(kin)=2671.431 temperature=150.473 | | Etotal =-18991.660 grad(E)=19.311 E(BOND)=1321.675 E(ANGL)=820.155 | | E(DIHE)=2831.325 E(IMPR)=184.669 E(VDW )=1471.547 E(ELEC)=-25717.283 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=86.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.729 E(kin)=20.679 temperature=1.165 | | Etotal =36.552 grad(E)=0.252 E(BOND)=23.033 E(ANGL)=18.706 | | E(DIHE)=4.225 E(IMPR)=6.230 E(VDW )=26.028 E(ELEC)=65.589 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16218.155 E(kin)=2688.353 temperature=151.426 | | Etotal =-18906.508 grad(E)=19.486 E(BOND)=1329.976 E(ANGL)=830.890 | | E(DIHE)=2835.276 E(IMPR)=183.154 E(VDW )=1417.052 E(ELEC)=-25600.464 | | E(HARM)=0.000 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=88.252 | | 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)=151.841 E(kin)=37.813 temperature=2.130 | | Etotal =125.600 grad(E)=0.376 E(BOND)=27.413 E(ANGL)=32.955 | | E(DIHE)=4.796 E(IMPR)=8.834 E(VDW )=51.045 E(ELEC)=122.373 | | E(HARM)=0.000 E(CDIH)=1.792 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 | ------------------------------------------------------------------------------- NBONDS: found 803854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16379.461 E(kin)=2687.872 temperature=151.399 | | Etotal =-19067.334 grad(E)=19.292 E(BOND)=1284.492 E(ANGL)=813.365 | | E(DIHE)=2842.182 E(IMPR)=187.024 E(VDW )=1492.645 E(ELEC)=-25780.119 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=80.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16368.129 E(kin)=2665.616 temperature=150.145 | | Etotal =-19033.745 grad(E)=19.257 E(BOND)=1320.867 E(ANGL)=820.106 | | E(DIHE)=2833.441 E(IMPR)=181.764 E(VDW )=1476.464 E(ELEC)=-25764.563 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=88.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.715 E(kin)=18.582 temperature=1.047 | | Etotal =20.497 grad(E)=0.227 E(BOND)=27.018 E(ANGL)=15.273 | | E(DIHE)=5.534 E(IMPR)=7.513 E(VDW )=27.317 E(ELEC)=35.454 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=6.363 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16255.649 E(kin)=2682.668 temperature=151.106 | | Etotal =-18938.317 grad(E)=19.429 E(BOND)=1327.699 E(ANGL)=828.194 | | E(DIHE)=2834.817 E(IMPR)=182.807 E(VDW )=1431.905 E(ELEC)=-25641.489 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=88.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.698 E(kin)=35.435 temperature=1.996 | | Etotal =122.360 grad(E)=0.359 E(BOND)=27.598 E(ANGL)=29.911 | | E(DIHE)=5.053 E(IMPR)=8.544 E(VDW )=52.940 E(ELEC)=128.821 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00302 0.02731 0.02564 ang. mom. [amu A/ps] :-147276.25044 116419.55309 67653.14146 kin. ener. [Kcal/mol] : 0.50263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16815.998 E(kin)=2216.970 temperature=124.875 | | Etotal =-19032.969 grad(E)=19.473 E(BOND)=1284.492 E(ANGL)=841.990 | | E(DIHE)=2842.182 E(IMPR)=192.764 E(VDW )=1492.645 E(ELEC)=-25780.119 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=80.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17280.187 E(kin)=2238.017 temperature=126.060 | | Etotal =-19518.204 grad(E)=18.102 E(BOND)=1208.051 E(ANGL)=742.749 | | E(DIHE)=2828.412 E(IMPR)=173.650 E(VDW )=1479.627 E(ELEC)=-26044.650 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=85.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17088.837 E(kin)=2275.971 temperature=128.198 | | Etotal =-19364.808 grad(E)=18.417 E(BOND)=1245.303 E(ANGL)=760.994 | | E(DIHE)=2834.328 E(IMPR)=173.949 E(VDW )=1461.534 E(ELEC)=-25933.525 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=83.701 | | 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)=142.777 E(kin)=26.431 temperature=1.489 | | Etotal =125.895 grad(E)=0.322 E(BOND)=34.310 E(ANGL)=26.110 | | E(DIHE)=7.758 E(IMPR)=7.661 E(VDW )=17.720 E(ELEC)=82.677 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=2.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17335.188 E(kin)=2243.324 temperature=126.359 | | Etotal =-19578.512 grad(E)=17.723 E(BOND)=1202.293 E(ANGL)=711.028 | | E(DIHE)=2826.871 E(IMPR)=159.302 E(VDW )=1530.862 E(ELEC)=-26104.986 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=85.903 | | 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)=-17322.735 E(kin)=2225.662 temperature=125.364 | | Etotal =-19548.397 grad(E)=17.953 E(BOND)=1222.553 E(ANGL)=723.896 | | E(DIHE)=2826.079 E(IMPR)=167.584 E(VDW )=1541.122 E(ELEC)=-26131.180 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=91.892 | | 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)=17.598 E(kin)=15.612 temperature=0.879 | | Etotal =18.847 grad(E)=0.131 E(BOND)=32.084 E(ANGL)=13.838 | | E(DIHE)=4.970 E(IMPR)=4.477 E(VDW )=28.791 E(ELEC)=41.631 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17205.786 E(kin)=2250.817 temperature=126.781 | | Etotal =-19456.603 grad(E)=18.185 E(BOND)=1233.928 E(ANGL)=742.445 | | E(DIHE)=2830.204 E(IMPR)=170.767 E(VDW )=1501.328 E(ELEC)=-26032.353 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=87.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.999 E(kin)=33.225 temperature=1.871 | | Etotal =128.564 grad(E)=0.338 E(BOND)=35.110 E(ANGL)=27.940 | | E(DIHE)=7.711 E(IMPR)=7.035 E(VDW )=46.422 E(ELEC)=118.538 | | E(HARM)=0.000 E(CDIH)=1.745 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 | ------------------------------------------------------------------------------- NBONDS: found 806518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17377.611 E(kin)=2230.930 temperature=125.661 | | Etotal =-19608.541 grad(E)=17.577 E(BOND)=1187.519 E(ANGL)=727.754 | | E(DIHE)=2820.355 E(IMPR)=156.084 E(VDW )=1572.719 E(ELEC)=-26170.965 | | E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=87.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17366.603 E(kin)=2223.869 temperature=125.263 | | Etotal =-19590.473 grad(E)=17.850 E(BOND)=1225.780 E(ANGL)=715.132 | | E(DIHE)=2823.690 E(IMPR)=156.937 E(VDW )=1579.939 E(ELEC)=-26189.914 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=89.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.778 E(kin)=13.897 temperature=0.783 | | Etotal =16.756 grad(E)=0.185 E(BOND)=31.304 E(ANGL)=12.196 | | E(DIHE)=2.418 E(IMPR)=6.675 E(VDW )=24.824 E(ELEC)=46.909 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=1.603 | | 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)=-17259.392 E(kin)=2241.834 temperature=126.275 | | Etotal =-19501.226 grad(E)=18.073 E(BOND)=1231.212 E(ANGL)=733.340 | | E(DIHE)=2828.032 E(IMPR)=166.157 E(VDW )=1527.532 E(ELEC)=-26084.873 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=88.206 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.739 E(kin)=31.011 temperature=1.747 | | Etotal =122.862 grad(E)=0.336 E(BOND)=34.106 E(ANGL)=27.126 | | E(DIHE)=7.143 E(IMPR)=9.505 E(VDW )=54.912 E(ELEC)=124.971 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17400.162 E(kin)=2209.768 temperature=124.469 | | Etotal =-19609.930 grad(E)=18.003 E(BOND)=1187.523 E(ANGL)=718.860 | | E(DIHE)=2821.251 E(IMPR)=173.148 E(VDW )=1578.041 E(ELEC)=-26181.085 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=83.755 | | 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)=-17385.962 E(kin)=2222.351 temperature=125.178 | | Etotal =-19608.314 grad(E)=17.828 E(BOND)=1221.885 E(ANGL)=720.799 | | E(DIHE)=2823.271 E(IMPR)=160.281 E(VDW )=1582.815 E(ELEC)=-26211.285 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=84.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.108 E(kin)=15.710 temperature=0.885 | | Etotal =24.211 grad(E)=0.162 E(BOND)=30.166 E(ANGL)=11.549 | | E(DIHE)=1.667 E(IMPR)=6.794 E(VDW )=9.445 E(ELEC)=30.784 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17291.034 E(kin)=2236.963 temperature=126.001 | | Etotal =-19527.998 grad(E)=18.012 E(BOND)=1228.880 E(ANGL)=730.205 | | E(DIHE)=2826.842 E(IMPR)=164.688 E(VDW )=1541.352 E(ELEC)=-26116.476 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=87.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.518 E(kin)=29.226 temperature=1.646 | | Etotal =116.697 grad(E)=0.320 E(BOND)=33.410 E(ANGL)=24.793 | | E(DIHE)=6.573 E(IMPR)=9.261 E(VDW )=53.450 E(ELEC)=122.256 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.01890 -0.00392 -0.01830 ang. mom. [amu A/ps] : 76227.42036 27979.51818 -50331.26309 kin. ener. [Kcal/mol] : 0.25169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17803.602 E(kin)=1783.217 temperature=100.443 | | Etotal =-19586.819 grad(E)=18.112 E(BOND)=1187.523 E(ANGL)=741.971 | | E(DIHE)=2821.251 E(IMPR)=173.148 E(VDW )=1578.041 E(ELEC)=-26181.085 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=83.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18272.664 E(kin)=1803.634 temperature=101.593 | | Etotal =-20076.299 grad(E)=16.268 E(BOND)=1110.670 E(ANGL)=617.618 | | E(DIHE)=2816.097 E(IMPR)=144.456 E(VDW )=1638.845 E(ELEC)=-26501.455 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=90.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18101.902 E(kin)=1832.587 temperature=103.224 | | Etotal =-19934.489 grad(E)=16.655 E(BOND)=1153.554 E(ANGL)=646.050 | | E(DIHE)=2819.770 E(IMPR)=147.268 E(VDW )=1592.705 E(ELEC)=-26387.869 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=86.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.179 E(kin)=33.282 temperature=1.875 | | Etotal =124.380 grad(E)=0.389 E(BOND)=27.953 E(ANGL)=29.310 | | E(DIHE)=4.720 E(IMPR)=8.529 E(VDW )=36.457 E(ELEC)=105.862 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=3.760 | | 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 809314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18347.599 E(kin)=1782.745 temperature=100.416 | | Etotal =-20130.344 grad(E)=16.108 E(BOND)=1105.159 E(ANGL)=611.832 | | E(DIHE)=2818.509 E(IMPR)=142.048 E(VDW )=1685.329 E(ELEC)=-26585.392 | | E(HARM)=0.000 E(CDIH)=9.329 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18316.966 E(kin)=1783.781 temperature=100.475 | | Etotal =-20100.747 grad(E)=16.191 E(BOND)=1136.193 E(ANGL)=615.473 | | E(DIHE)=2817.056 E(IMPR)=140.123 E(VDW )=1689.302 E(ELEC)=-26594.143 | | E(HARM)=0.000 E(CDIH)=9.185 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)=15.794 E(kin)=13.394 temperature=0.754 | | Etotal =18.601 grad(E)=0.162 E(BOND)=21.916 E(ANGL)=10.493 | | E(DIHE)=3.226 E(IMPR)=4.589 E(VDW )=21.923 E(ELEC)=29.514 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18209.434 E(kin)=1808.184 temperature=101.849 | | Etotal =-20017.618 grad(E)=16.423 E(BOND)=1144.873 E(ANGL)=630.762 | | E(DIHE)=2818.413 E(IMPR)=143.696 E(VDW )=1641.003 E(ELEC)=-26491.006 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=86.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.553 E(kin)=35.200 temperature=1.983 | | Etotal =121.732 grad(E)=0.378 E(BOND)=26.574 E(ANGL)=26.802 | | E(DIHE)=4.265 E(IMPR)=7.724 E(VDW )=56.900 E(ELEC)=129.136 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.109 | | 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 809842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18377.351 E(kin)=1781.994 temperature=100.374 | | Etotal =-20159.345 grad(E)=16.154 E(BOND)=1132.027 E(ANGL)=623.434 | | E(DIHE)=2823.414 E(IMPR)=144.468 E(VDW )=1686.674 E(ELEC)=-26661.115 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=83.211 | | 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)=-18366.766 E(kin)=1779.279 temperature=100.221 | | Etotal =-20146.045 grad(E)=16.078 E(BOND)=1132.573 E(ANGL)=616.067 | | E(DIHE)=2821.569 E(IMPR)=149.841 E(VDW )=1699.166 E(ELEC)=-26659.853 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=86.300 | | 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)=9.130 E(kin)=11.450 temperature=0.645 | | Etotal =13.332 grad(E)=0.119 E(BOND)=25.805 E(ANGL)=9.032 | | E(DIHE)=3.454 E(IMPR)=4.009 E(VDW )=11.858 E(ELEC)=30.211 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=2.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18261.878 E(kin)=1798.549 temperature=101.306 | | Etotal =-20060.427 grad(E)=16.308 E(BOND)=1140.773 E(ANGL)=625.863 | | E(DIHE)=2819.465 E(IMPR)=145.744 E(VDW )=1660.391 E(ELEC)=-26547.288 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=86.318 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.664 E(kin)=32.487 temperature=1.830 | | Etotal =116.634 grad(E)=0.355 E(BOND)=26.952 E(ANGL)=23.539 | | E(DIHE)=4.279 E(IMPR)=7.316 E(VDW )=54.379 E(ELEC)=133.256 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.952 | | 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 812095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18360.157 E(kin)=1774.449 temperature=99.949 | | Etotal =-20134.606 grad(E)=16.139 E(BOND)=1115.008 E(ANGL)=632.533 | | E(DIHE)=2824.580 E(IMPR)=149.815 E(VDW )=1687.598 E(ELEC)=-26638.064 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=85.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18373.011 E(kin)=1772.777 temperature=99.855 | | Etotal =-20145.788 grad(E)=16.077 E(BOND)=1127.302 E(ANGL)=616.923 | | E(DIHE)=2824.608 E(IMPR)=145.361 E(VDW )=1695.324 E(ELEC)=-26650.221 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=86.423 | | 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)=8.370 E(kin)=8.349 temperature=0.470 | | Etotal =12.001 grad(E)=0.097 E(BOND)=23.741 E(ANGL)=10.686 | | E(DIHE)=3.606 E(IMPR)=6.171 E(VDW )=7.899 E(ELEC)=23.491 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=5.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18289.661 E(kin)=1792.106 temperature=100.943 | | Etotal =-20081.767 grad(E)=16.250 E(BOND)=1137.406 E(ANGL)=623.628 | | E(DIHE)=2820.751 E(IMPR)=145.648 E(VDW )=1669.124 E(ELEC)=-26573.022 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=86.344 | | 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)=133.465 E(kin)=30.554 temperature=1.721 | | Etotal =107.726 grad(E)=0.327 E(BOND)=26.828 E(ANGL)=21.426 | | E(DIHE)=4.685 E(IMPR)=7.049 E(VDW )=49.620 E(ELEC)=124.267 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.00314 0.00900 -0.00341 ang. mom. [amu A/ps] : 100959.47617 144294.29031 32739.03284 kin. ener. [Kcal/mol] : 0.03645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18787.257 E(kin)=1347.348 temperature=75.892 | | Etotal =-20134.606 grad(E)=16.139 E(BOND)=1115.008 E(ANGL)=632.533 | | E(DIHE)=2824.580 E(IMPR)=149.815 E(VDW )=1687.598 E(ELEC)=-26638.064 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=85.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19271.093 E(kin)=1344.544 temperature=75.734 | | Etotal =-20615.637 grad(E)=13.974 E(BOND)=1022.871 E(ANGL)=536.114 | | E(DIHE)=2826.106 E(IMPR)=117.382 E(VDW )=1718.140 E(ELEC)=-26923.240 | | E(HARM)=0.000 E(CDIH)=8.525 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19087.994 E(kin)=1390.041 temperature=78.296 | | Etotal =-20478.034 grad(E)=14.456 E(BOND)=1040.055 E(ANGL)=549.746 | | E(DIHE)=2822.373 E(IMPR)=128.090 E(VDW )=1663.942 E(ELEC)=-26775.739 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=85.097 | | 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)=144.796 E(kin)=31.279 temperature=1.762 | | Etotal =121.297 grad(E)=0.477 E(BOND)=23.944 E(ANGL)=21.609 | | E(DIHE)=2.552 E(IMPR)=5.845 E(VDW )=30.187 E(ELEC)=97.343 | | E(HARM)=0.000 E(CDIH)=1.306 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 | ------------------------------------------------------------------------------- NBONDS: found 813326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19350.180 E(kin)=1348.121 temperature=75.935 | | Etotal =-20698.302 grad(E)=13.375 E(BOND)=1005.789 E(ANGL)=506.708 | | E(DIHE)=2816.602 E(IMPR)=118.929 E(VDW )=1819.788 E(ELEC)=-27060.115 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=86.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19310.490 E(kin)=1340.533 temperature=75.508 | | Etotal =-20651.023 grad(E)=13.903 E(BOND)=1029.302 E(ANGL)=516.772 | | E(DIHE)=2819.500 E(IMPR)=124.513 E(VDW )=1800.818 E(ELEC)=-27033.130 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=84.017 | | 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)=24.196 E(kin)=14.236 temperature=0.802 | | Etotal =28.283 grad(E)=0.271 E(BOND)=14.083 E(ANGL)=14.944 | | E(DIHE)=2.158 E(IMPR)=4.212 E(VDW )=36.665 E(ELEC)=56.466 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=3.385 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19199.242 E(kin)=1365.287 temperature=76.902 | | Etotal =-20564.529 grad(E)=14.180 E(BOND)=1034.678 E(ANGL)=533.259 | | E(DIHE)=2820.937 E(IMPR)=126.301 E(VDW )=1732.380 E(ELEC)=-26904.434 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=84.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.157 E(kin)=34.688 temperature=1.954 | | Etotal =123.441 grad(E)=0.476 E(BOND)=20.365 E(ANGL)=24.839 | | E(DIHE)=2.765 E(IMPR)=5.399 E(VDW )=76.234 E(ELEC)=151.310 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19347.039 E(kin)=1333.939 temperature=75.136 | | Etotal =-20680.979 grad(E)=13.708 E(BOND)=995.134 E(ANGL)=508.976 | | E(DIHE)=2818.550 E(IMPR)=126.436 E(VDW )=1772.489 E(ELEC)=-26997.873 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=89.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19351.696 E(kin)=1331.294 temperature=74.987 | | Etotal =-20682.989 grad(E)=13.808 E(BOND)=1020.469 E(ANGL)=516.959 | | E(DIHE)=2815.298 E(IMPR)=116.819 E(VDW )=1783.711 E(ELEC)=-27028.372 | | E(HARM)=0.000 E(CDIH)=7.050 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.926 E(kin)=12.607 temperature=0.710 | | Etotal =14.037 grad(E)=0.264 E(BOND)=14.280 E(ANGL)=15.407 | | E(DIHE)=2.514 E(IMPR)=5.402 E(VDW )=15.154 E(ELEC)=29.333 | | E(HARM)=0.000 E(CDIH)=1.234 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 150 steps ----------------------------- | E(kin)+E(total)=-19250.060 E(kin)=1353.956 temperature=76.264 | | Etotal =-20604.015 grad(E)=14.056 E(BOND)=1029.942 E(ANGL)=527.826 | | E(DIHE)=2819.057 E(IMPR)=123.141 E(VDW )=1749.490 E(ELEC)=-26945.747 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=84.730 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.543 E(kin)=33.346 temperature=1.878 | | Etotal =115.510 grad(E)=0.453 E(BOND)=19.731 E(ANGL)=23.441 | | E(DIHE)=3.778 E(IMPR)=7.010 E(VDW )=67.353 E(ELEC)=137.707 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19331.840 E(kin)=1322.819 temperature=74.510 | | Etotal =-20654.659 grad(E)=14.070 E(BOND)=1014.934 E(ANGL)=543.537 | | E(DIHE)=2819.810 E(IMPR)=116.125 E(VDW )=1718.996 E(ELEC)=-26961.186 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=85.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19341.483 E(kin)=1329.961 temperature=74.912 | | Etotal =-20671.444 grad(E)=13.831 E(BOND)=1015.570 E(ANGL)=517.843 | | E(DIHE)=2818.573 E(IMPR)=119.824 E(VDW )=1737.606 E(ELEC)=-26972.667 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=84.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.378 E(kin)=10.970 temperature=0.618 | | Etotal =12.507 grad(E)=0.189 E(BOND)=14.597 E(ANGL)=13.196 | | E(DIHE)=1.730 E(IMPR)=5.308 E(VDW )=21.643 E(ELEC)=29.781 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19272.915 E(kin)=1347.957 temperature=75.926 | | Etotal =-20620.873 grad(E)=14.000 E(BOND)=1026.349 E(ANGL)=525.330 | | E(DIHE)=2818.936 E(IMPR)=122.311 E(VDW )=1746.519 E(ELEC)=-26952.477 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=84.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.491 E(kin)=31.177 temperature=1.756 | | Etotal =104.396 grad(E)=0.415 E(BOND)=19.596 E(ANGL)=21.779 | | E(DIHE)=3.391 E(IMPR)=6.780 E(VDW )=59.548 E(ELEC)=120.748 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=3.438 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : -0.00101 0.01262 0.03596 ang. mom. [amu A/ps] : 8578.74410 -28902.05900 -8767.91389 kin. ener. [Kcal/mol] : 0.51711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19766.641 E(kin)=888.018 temperature=50.019 | | Etotal =-20654.659 grad(E)=14.070 E(BOND)=1014.934 E(ANGL)=543.537 | | E(DIHE)=2819.810 E(IMPR)=116.125 E(VDW )=1718.996 E(ELEC)=-26961.186 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=85.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20256.427 E(kin)=894.231 temperature=50.369 | | Etotal =-21150.658 grad(E)=11.419 E(BOND)=916.118 E(ANGL)=429.161 | | E(DIHE)=2807.640 E(IMPR)=103.673 E(VDW )=1787.846 E(ELEC)=-27287.204 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=85.797 | | 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)=-20074.738 E(kin)=947.019 temperature=53.342 | | Etotal =-21021.756 grad(E)=11.945 E(BOND)=931.032 E(ANGL)=453.889 | | E(DIHE)=2810.316 E(IMPR)=101.208 E(VDW )=1722.615 E(ELEC)=-27131.594 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=83.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.009 E(kin)=33.181 temperature=1.869 | | Etotal =125.854 grad(E)=0.570 E(BOND)=19.552 E(ANGL)=25.648 | | E(DIHE)=4.373 E(IMPR)=4.852 E(VDW )=32.449 E(ELEC)=106.142 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20307.275 E(kin)=898.884 temperature=50.631 | | Etotal =-21206.159 grad(E)=11.036 E(BOND)=925.015 E(ANGL)=426.893 | | E(DIHE)=2816.229 E(IMPR)=94.054 E(VDW )=1871.619 E(ELEC)=-27428.286 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=81.530 | | 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)=-20284.000 E(kin)=893.670 temperature=50.338 | | Etotal =-21177.670 grad(E)=11.329 E(BOND)=922.494 E(ANGL)=428.488 | | E(DIHE)=2810.761 E(IMPR)=95.534 E(VDW )=1860.381 E(ELEC)=-27386.958 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=84.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.316 E(kin)=12.726 temperature=0.717 | | Etotal =21.191 grad(E)=0.279 E(BOND)=10.178 E(ANGL)=10.115 | | E(DIHE)=2.932 E(IMPR)=4.268 E(VDW )=24.157 E(ELEC)=38.487 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20179.369 E(kin)=920.344 temperature=51.840 | | Etotal =-21099.713 grad(E)=11.637 E(BOND)=926.763 E(ANGL)=441.188 | | E(DIHE)=2810.539 E(IMPR)=98.371 E(VDW )=1791.498 E(ELEC)=-27259.276 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=83.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.998 E(kin)=36.647 temperature=2.064 | | Etotal =119.254 grad(E)=0.544 E(BOND)=16.161 E(ANGL)=23.268 | | E(DIHE)=3.730 E(IMPR)=5.379 E(VDW )=74.586 E(ELEC)=150.587 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20301.692 E(kin)=898.077 temperature=50.586 | | Etotal =-21199.769 grad(E)=11.157 E(BOND)=918.283 E(ANGL)=422.330 | | E(DIHE)=2821.547 E(IMPR)=96.642 E(VDW )=1870.991 E(ELEC)=-27416.957 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=80.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20306.231 E(kin)=887.192 temperature=49.973 | | Etotal =-21193.423 grad(E)=11.261 E(BOND)=918.545 E(ANGL)=429.729 | | E(DIHE)=2813.120 E(IMPR)=98.942 E(VDW )=1882.948 E(ELEC)=-27426.119 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=82.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.678 E(kin)=9.864 temperature=0.556 | | Etotal =11.225 grad(E)=0.177 E(BOND)=8.849 E(ANGL)=7.833 | | E(DIHE)=3.165 E(IMPR)=2.879 E(VDW )=8.683 E(ELEC)=12.735 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.908 | | 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)=-20221.656 E(kin)=909.294 temperature=51.218 | | Etotal =-21130.950 grad(E)=11.511 E(BOND)=924.024 E(ANGL)=437.369 | | E(DIHE)=2811.399 E(IMPR)=98.562 E(VDW )=1821.981 E(ELEC)=-27314.890 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=83.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.334 E(kin)=34.234 temperature=1.928 | | Etotal =107.119 grad(E)=0.489 E(BOND)=14.670 E(ANGL)=20.262 | | E(DIHE)=3.754 E(IMPR)=4.703 E(VDW )=74.782 E(ELEC)=146.142 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20271.340 E(kin)=873.736 temperature=49.215 | | Etotal =-21145.076 grad(E)=11.646 E(BOND)=931.834 E(ANGL)=446.962 | | E(DIHE)=2815.572 E(IMPR)=107.401 E(VDW )=1790.042 E(ELEC)=-27323.082 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=80.059 | | 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)=-20290.714 E(kin)=883.686 temperature=49.775 | | Etotal =-21174.400 grad(E)=11.313 E(BOND)=915.623 E(ANGL)=429.652 | | E(DIHE)=2818.237 E(IMPR)=100.016 E(VDW )=1813.268 E(ELEC)=-27341.699 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=83.381 | | 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)=8.738 E(kin)=6.512 temperature=0.367 | | Etotal =12.210 grad(E)=0.138 E(BOND)=8.646 E(ANGL)=8.437 | | E(DIHE)=1.767 E(IMPR)=3.733 E(VDW )=30.745 E(ELEC)=37.797 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=3.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20238.920 E(kin)=902.892 temperature=50.857 | | Etotal =-21141.812 grad(E)=11.462 E(BOND)=921.924 E(ANGL)=435.439 | | E(DIHE)=2813.108 E(IMPR)=98.925 E(VDW )=1819.803 E(ELEC)=-27321.592 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=83.342 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.875 E(kin)=31.821 temperature=1.792 | | Etotal =94.853 grad(E)=0.438 E(BOND)=13.905 E(ANGL)=18.354 | | E(DIHE)=4.485 E(IMPR)=4.525 E(VDW )=66.669 E(ELEC)=128.492 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=2.698 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.01264 -0.00571 -0.00648 ang. mom. [amu A/ps] : 3978.53249 -36061.94492 47752.66162 kin. ener. [Kcal/mol] : 0.08342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20705.477 E(kin)=439.600 temperature=24.761 | | Etotal =-21145.076 grad(E)=11.646 E(BOND)=931.834 E(ANGL)=446.962 | | E(DIHE)=2815.572 E(IMPR)=107.401 E(VDW )=1790.042 E(ELEC)=-27323.082 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=80.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21190.958 E(kin)=461.156 temperature=25.975 | | Etotal =-21652.114 grad(E)=8.026 E(BOND)=819.733 E(ANGL)=329.824 | | E(DIHE)=2813.366 E(IMPR)=74.584 E(VDW )=1882.610 E(ELEC)=-27659.090 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=80.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21018.959 E(kin)=503.050 temperature=28.335 | | Etotal =-21522.009 grad(E)=8.724 E(BOND)=824.922 E(ANGL)=350.225 | | E(DIHE)=2813.914 E(IMPR)=82.980 E(VDW )=1810.937 E(ELEC)=-27492.961 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=81.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.057 E(kin)=35.466 temperature=1.998 | | Etotal =119.882 grad(E)=0.760 E(BOND)=22.103 E(ANGL)=22.864 | | E(DIHE)=3.086 E(IMPR)=5.448 E(VDW )=33.729 E(ELEC)=103.089 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21245.363 E(kin)=448.584 temperature=25.267 | | Etotal =-21693.946 grad(E)=7.572 E(BOND)=822.144 E(ANGL)=322.939 | | E(DIHE)=2809.962 E(IMPR)=76.355 E(VDW )=1945.895 E(ELEC)=-27756.713 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=79.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21223.390 E(kin)=449.998 temperature=25.347 | | Etotal =-21673.388 grad(E)=7.889 E(BOND)=808.956 E(ANGL)=332.390 | | E(DIHE)=2807.933 E(IMPR)=76.691 E(VDW )=1929.204 E(ELEC)=-27716.038 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=81.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.483 E(kin)=10.453 temperature=0.589 | | Etotal =16.509 grad(E)=0.327 E(BOND)=13.644 E(ANGL)=7.444 | | E(DIHE)=2.303 E(IMPR)=1.796 E(VDW )=20.702 E(ELEC)=33.739 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.272 | | 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)=-21121.174 E(kin)=476.524 temperature=26.841 | | Etotal =-21597.698 grad(E)=8.307 E(BOND)=816.939 E(ANGL)=341.308 | | E(DIHE)=2810.924 E(IMPR)=79.836 E(VDW )=1870.070 E(ELEC)=-27604.500 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=81.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.674 E(kin)=37.245 temperature=2.098 | | Etotal =114.241 grad(E)=0.719 E(BOND)=20.027 E(ANGL)=19.199 | | E(DIHE)=4.044 E(IMPR)=5.133 E(VDW )=65.421 E(ELEC)=135.365 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21237.549 E(kin)=450.513 temperature=25.376 | | Etotal =-21688.062 grad(E)=7.667 E(BOND)=807.977 E(ANGL)=318.876 | | E(DIHE)=2806.582 E(IMPR)=76.053 E(VDW )=1895.808 E(ELEC)=-27683.535 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=83.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21247.692 E(kin)=443.030 temperature=24.954 | | Etotal =-21690.722 grad(E)=7.795 E(BOND)=808.195 E(ANGL)=325.823 | | E(DIHE)=2806.730 E(IMPR)=75.245 E(VDW )=1929.084 E(ELEC)=-27724.681 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=82.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.404 E(kin)=7.314 temperature=0.412 | | Etotal =9.044 grad(E)=0.191 E(BOND)=10.407 E(ANGL)=6.499 | | E(DIHE)=1.447 E(IMPR)=1.244 E(VDW )=16.048 E(ELEC)=26.652 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21163.347 E(kin)=465.359 temperature=26.212 | | Etotal =-21628.706 grad(E)=8.136 E(BOND)=814.024 E(ANGL)=336.146 | | E(DIHE)=2809.526 E(IMPR)=78.305 E(VDW )=1889.741 E(ELEC)=-27644.560 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=81.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.812 E(kin)=34.524 temperature=1.945 | | Etotal =103.204 grad(E)=0.644 E(BOND)=17.902 E(ANGL)=17.695 | | E(DIHE)=3.938 E(IMPR)=4.771 E(VDW )=60.934 E(ELEC)=125.149 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=1.669 | | 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 820729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21215.717 E(kin)=429.686 temperature=24.203 | | Etotal =-21645.403 grad(E)=8.164 E(BOND)=822.110 E(ANGL)=342.975 | | E(DIHE)=2808.388 E(IMPR)=75.831 E(VDW )=1847.503 E(ELEC)=-27626.953 | | E(HARM)=0.000 E(CDIH)=5.950 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21232.988 E(kin)=440.965 temperature=24.838 | | Etotal =-21673.952 grad(E)=7.862 E(BOND)=802.057 E(ANGL)=331.460 | | E(DIHE)=2806.575 E(IMPR)=74.964 E(VDW )=1857.081 E(ELEC)=-27633.761 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=81.255 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.234 E(kin)=5.569 temperature=0.314 | | Etotal =10.291 grad(E)=0.111 E(BOND)=11.080 E(ANGL)=5.361 | | E(DIHE)=1.150 E(IMPR)=1.931 E(VDW )=17.265 E(ELEC)=25.607 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21180.757 E(kin)=459.261 temperature=25.869 | | Etotal =-21640.018 grad(E)=8.068 E(BOND)=811.032 E(ANGL)=334.975 | | E(DIHE)=2808.788 E(IMPR)=77.470 E(VDW )=1881.576 E(ELEC)=-27641.860 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=81.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.785 E(kin)=31.832 temperature=1.793 | | Etotal =91.644 grad(E)=0.573 E(BOND)=17.260 E(ANGL)=15.688 | | E(DIHE)=3.687 E(IMPR)=4.483 E(VDW )=55.311 E(ELEC)=109.236 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77015 -19.90046 -18.82285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.403 grad(E)=8.164 E(BOND)=822.110 E(ANGL)=342.975 | | E(DIHE)=2808.388 E(IMPR)=75.831 E(VDW )=1847.503 E(ELEC)=-27626.953 | | E(HARM)=0.000 E(CDIH)=5.950 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21653.447 grad(E)=7.925 E(BOND)=818.378 E(ANGL)=339.327 | | E(DIHE)=2808.343 E(IMPR)=75.177 E(VDW )=1847.398 E(ELEC)=-27626.805 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=78.782 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21715.042 grad(E)=5.924 E(BOND)=788.772 E(ANGL)=311.718 | | E(DIHE)=2807.964 E(IMPR)=70.746 E(VDW )=1846.525 E(ELEC)=-27625.478 | | E(HARM)=0.000 E(CDIH)=6.017 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.301 grad(E)=4.649 E(BOND)=744.829 E(ANGL)=284.095 | | E(DIHE)=2807.261 E(IMPR)=71.704 E(VDW )=1844.866 E(ELEC)=-27621.935 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=78.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.672 grad(E)=7.713 E(BOND)=718.065 E(ANGL)=277.625 | | E(DIHE)=2806.689 E(IMPR)=90.239 E(VDW )=1843.043 E(ELEC)=-27618.864 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=78.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21811.089 grad(E)=4.189 E(BOND)=726.292 E(ANGL)=279.406 | | E(DIHE)=2806.895 E(IMPR)=68.047 E(VDW )=1843.723 E(ELEC)=-27620.108 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=78.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21842.250 grad(E)=2.425 E(BOND)=709.704 E(ANGL)=271.549 | | E(DIHE)=2806.709 E(IMPR)=62.247 E(VDW )=1842.036 E(ELEC)=-27618.802 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=78.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21849.428 grad(E)=2.838 E(BOND)=704.702 E(ANGL)=268.796 | | E(DIHE)=2806.635 E(IMPR)=63.225 E(VDW )=1840.918 E(ELEC)=-27617.812 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=77.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.698 grad(E)=4.116 E(BOND)=699.562 E(ANGL)=265.225 | | E(DIHE)=2807.162 E(IMPR)=66.297 E(VDW )=1838.116 E(ELEC)=-27618.899 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=77.644 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21861.374 grad(E)=2.642 E(BOND)=700.488 E(ANGL)=265.901 | | E(DIHE)=2806.966 E(IMPR)=60.919 E(VDW )=1838.987 E(ELEC)=-27618.549 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=77.713 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.025 grad(E)=2.101 E(BOND)=696.065 E(ANGL)=262.771 | | E(DIHE)=2807.254 E(IMPR)=59.343 E(VDW )=1836.271 E(ELEC)=-27620.469 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=77.574 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.574 grad(E)=2.826 E(BOND)=695.174 E(ANGL)=261.965 | | E(DIHE)=2807.420 E(IMPR)=61.492 E(VDW )=1835.052 E(ELEC)=-27621.367 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=77.519 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.307 grad(E)=2.104 E(BOND)=692.259 E(ANGL)=259.141 | | E(DIHE)=2807.380 E(IMPR)=58.294 E(VDW )=1830.481 E(ELEC)=-27625.270 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=77.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.812 grad(E)=2.461 E(BOND)=692.465 E(ANGL)=259.067 | | E(DIHE)=2807.394 E(IMPR)=59.309 E(VDW )=1829.630 E(ELEC)=-27626.041 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=77.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21907.293 grad(E)=2.722 E(BOND)=690.908 E(ANGL)=256.931 | | E(DIHE)=2807.294 E(IMPR)=60.547 E(VDW )=1824.928 E(ELEC)=-27631.231 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=77.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21907.413 grad(E)=2.471 E(BOND)=690.784 E(ANGL)=256.964 | | E(DIHE)=2807.297 E(IMPR)=59.670 E(VDW )=1825.323 E(ELEC)=-27630.774 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=77.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.382 grad(E)=1.970 E(BOND)=691.920 E(ANGL)=254.218 | | E(DIHE)=2807.231 E(IMPR)=57.074 E(VDW )=1820.745 E(ELEC)=-27638.276 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=77.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21924.612 grad(E)=2.534 E(BOND)=693.723 E(ANGL)=253.992 | | E(DIHE)=2807.241 E(IMPR)=58.335 E(VDW )=1819.218 E(ELEC)=-27640.992 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=77.772 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21940.749 grad(E)=3.233 E(BOND)=697.187 E(ANGL)=250.848 | | E(DIHE)=2807.187 E(IMPR)=61.147 E(VDW )=1814.114 E(ELEC)=-27655.869 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=78.365 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21940.811 grad(E)=3.042 E(BOND)=696.763 E(ANGL)=250.847 | | E(DIHE)=2807.186 E(IMPR)=60.441 E(VDW )=1814.377 E(ELEC)=-27655.008 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=78.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.787 grad(E)=3.358 E(BOND)=702.445 E(ANGL)=251.096 | | E(DIHE)=2807.314 E(IMPR)=62.524 E(VDW )=1810.831 E(ELEC)=-27670.278 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=79.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21952.515 grad(E)=2.275 E(BOND)=699.996 E(ANGL)=250.522 | | E(DIHE)=2807.261 E(IMPR)=58.995 E(VDW )=1811.697 E(ELEC)=-27666.053 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=78.807 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21962.507 grad(E)=1.460 E(BOND)=699.762 E(ANGL)=249.377 | | E(DIHE)=2807.302 E(IMPR)=57.098 E(VDW )=1810.649 E(ELEC)=-27671.827 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=79.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.343 grad(E)=1.763 E(BOND)=702.220 E(ANGL)=249.401 | | E(DIHE)=2807.385 E(IMPR)=57.841 E(VDW )=1809.746 E(ELEC)=-27678.222 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=79.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21972.801 grad(E)=2.420 E(BOND)=702.575 E(ANGL)=247.854 | | E(DIHE)=2807.000 E(IMPR)=59.156 E(VDW )=1808.619 E(ELEC)=-27683.642 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=79.597 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21973.139 grad(E)=1.952 E(BOND)=702.171 E(ANGL)=247.935 | | E(DIHE)=2807.061 E(IMPR)=57.986 E(VDW )=1808.794 E(ELEC)=-27682.656 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=79.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21979.667 grad(E)=1.910 E(BOND)=701.661 E(ANGL)=246.593 | | E(DIHE)=2806.943 E(IMPR)=57.777 E(VDW )=1808.009 E(ELEC)=-27686.499 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=79.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21979.677 grad(E)=1.835 E(BOND)=701.630 E(ANGL)=246.616 | | E(DIHE)=2806.947 E(IMPR)=57.614 E(VDW )=1808.033 E(ELEC)=-27686.353 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=79.669 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21988.219 grad(E)=1.294 E(BOND)=699.530 E(ANGL)=245.576 | | E(DIHE)=2806.995 E(IMPR)=56.285 E(VDW )=1807.475 E(ELEC)=-27689.916 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=79.717 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21990.751 grad(E)=1.823 E(BOND)=699.204 E(ANGL)=245.714 | | E(DIHE)=2807.094 E(IMPR)=57.358 E(VDW )=1807.174 E(ELEC)=-27693.166 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=79.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21998.071 grad(E)=2.733 E(BOND)=696.319 E(ANGL)=247.107 | | E(DIHE)=2806.621 E(IMPR)=59.224 E(VDW )=1807.120 E(ELEC)=-27700.070 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=79.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21998.962 grad(E)=2.006 E(BOND)=696.317 E(ANGL)=246.378 | | E(DIHE)=2806.721 E(IMPR)=57.288 E(VDW )=1807.048 E(ELEC)=-27698.367 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=79.797 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-22001.482 grad(E)=2.871 E(BOND)=696.028 E(ANGL)=247.488 | | E(DIHE)=2806.190 E(IMPR)=59.272 E(VDW )=1807.323 E(ELEC)=-27703.324 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22003.812 grad(E)=1.484 E(BOND)=695.501 E(ANGL)=246.731 | | E(DIHE)=2806.394 E(IMPR)=56.144 E(VDW )=1807.147 E(ELEC)=-27701.301 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=79.775 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22007.933 grad(E)=1.050 E(BOND)=694.785 E(ANGL)=245.843 | | E(DIHE)=2806.240 E(IMPR)=55.160 E(VDW )=1807.200 E(ELEC)=-27702.721 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=79.726 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-22009.741 grad(E)=1.467 E(BOND)=694.823 E(ANGL)=245.346 | | E(DIHE)=2806.076 E(IMPR)=55.553 E(VDW )=1807.347 E(ELEC)=-27704.461 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=79.673 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-22015.566 grad(E)=1.761 E(BOND)=694.410 E(ANGL)=244.197 | | E(DIHE)=2806.048 E(IMPR)=55.536 E(VDW )=1808.009 E(ELEC)=-27709.151 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=79.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22015.566 grad(E)=1.771 E(BOND)=694.415 E(ANGL)=244.195 | | E(DIHE)=2806.048 E(IMPR)=55.558 E(VDW )=1808.014 E(ELEC)=-27709.180 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=79.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.966 grad(E)=1.358 E(BOND)=695.152 E(ANGL)=244.250 | | E(DIHE)=2805.830 E(IMPR)=54.367 E(VDW )=1809.092 E(ELEC)=-27715.875 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=79.498 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22022.029 grad(E)=1.494 E(BOND)=695.389 E(ANGL)=244.357 | | E(DIHE)=2805.811 E(IMPR)=54.583 E(VDW )=1809.230 E(ELEC)=-27716.604 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=79.492 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22026.802 grad(E)=1.713 E(BOND)=696.636 E(ANGL)=244.221 | | E(DIHE)=2805.504 E(IMPR)=55.215 E(VDW )=1810.303 E(ELEC)=-27723.929 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=79.455 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22026.808 grad(E)=1.778 E(BOND)=696.720 E(ANGL)=244.237 | | E(DIHE)=2805.493 E(IMPR)=55.354 E(VDW )=1810.349 E(ELEC)=-27724.212 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22031.703 grad(E)=1.367 E(BOND)=698.922 E(ANGL)=244.338 | | E(DIHE)=2805.359 E(IMPR)=54.974 E(VDW )=1811.504 E(ELEC)=-27732.076 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=79.395 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22031.706 grad(E)=1.400 E(BOND)=699.005 E(ANGL)=244.357 | | E(DIHE)=2805.356 E(IMPR)=55.033 E(VDW )=1811.536 E(ELEC)=-27732.271 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=79.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22035.989 grad(E)=0.982 E(BOND)=699.295 E(ANGL)=243.511 | | E(DIHE)=2805.507 E(IMPR)=54.345 E(VDW )=1812.312 E(ELEC)=-27736.063 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=79.304 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22036.857 grad(E)=1.351 E(BOND)=700.045 E(ANGL)=243.277 | | E(DIHE)=2805.632 E(IMPR)=54.962 E(VDW )=1812.918 E(ELEC)=-27738.691 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=79.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-22041.005 grad(E)=1.661 E(BOND)=700.513 E(ANGL)=242.085 | | E(DIHE)=2805.524 E(IMPR)=55.512 E(VDW )=1814.671 E(ELEC)=-27744.034 | | E(HARM)=0.000 E(CDIH)=5.627 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22041.081 grad(E)=1.455 E(BOND)=700.321 E(ANGL)=242.139 | | E(DIHE)=2805.533 E(IMPR)=55.129 E(VDW )=1814.448 E(ELEC)=-27743.405 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=79.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22043.976 grad(E)=1.641 E(BOND)=701.066 E(ANGL)=241.779 | | E(DIHE)=2805.353 E(IMPR)=55.747 E(VDW )=1816.269 E(ELEC)=-27748.946 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=79.041 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22044.295 grad(E)=1.199 E(BOND)=700.712 E(ANGL)=241.756 | | E(DIHE)=2805.391 E(IMPR)=54.907 E(VDW )=1815.812 E(ELEC)=-27747.625 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=79.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22047.602 grad(E)=0.823 E(BOND)=700.778 E(ANGL)=241.529 | | E(DIHE)=2805.379 E(IMPR)=54.269 E(VDW )=1816.849 E(ELEC)=-27751.313 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=79.071 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-22048.806 grad(E)=1.120 E(BOND)=701.673 E(ANGL)=241.801 | | E(DIHE)=2805.388 E(IMPR)=54.441 E(VDW )=1818.032 E(ELEC)=-27755.241 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=79.092 | | 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= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-22053.153 grad(E)=1.336 E(BOND)=700.305 E(ANGL)=241.463 | | E(DIHE)=2805.223 E(IMPR)=54.780 E(VDW )=1820.307 E(ELEC)=-27760.307 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=79.161 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22053.201 grad(E)=1.487 E(BOND)=700.279 E(ANGL)=241.510 | | E(DIHE)=2805.207 E(IMPR)=55.032 E(VDW )=1820.589 E(ELEC)=-27760.900 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=79.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22054.727 grad(E)=2.117 E(BOND)=698.902 E(ANGL)=241.559 | | E(DIHE)=2805.017 E(IMPR)=56.445 E(VDW )=1823.549 E(ELEC)=-27765.392 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=79.307 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22055.861 grad(E)=1.138 E(BOND)=699.173 E(ANGL)=241.354 | | E(DIHE)=2805.086 E(IMPR)=54.665 E(VDW )=1822.343 E(ELEC)=-27763.623 | | E(HARM)=0.000 E(CDIH)=5.892 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-22058.201 grad(E)=0.752 E(BOND)=697.868 E(ANGL)=240.762 | | E(DIHE)=2805.028 E(IMPR)=54.426 E(VDW )=1823.456 E(ELEC)=-27765.011 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=79.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22058.992 grad(E)=0.980 E(BOND)=697.020 E(ANGL)=240.447 | | E(DIHE)=2804.982 E(IMPR)=54.922 E(VDW )=1824.621 E(ELEC)=-27766.408 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=79.404 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22061.209 grad(E)=1.151 E(BOND)=696.607 E(ANGL)=240.170 | | E(DIHE)=2804.931 E(IMPR)=55.150 E(VDW )=1826.488 E(ELEC)=-27770.151 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=79.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22061.213 grad(E)=1.102 E(BOND)=696.604 E(ANGL)=240.166 | | E(DIHE)=2804.932 E(IMPR)=55.082 E(VDW )=1826.408 E(ELEC)=-27769.994 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=79.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22063.345 grad(E)=1.057 E(BOND)=697.099 E(ANGL)=240.147 | | E(DIHE)=2804.818 E(IMPR)=55.310 E(VDW )=1828.261 E(ELEC)=-27774.645 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=79.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22063.349 grad(E)=1.015 E(BOND)=697.063 E(ANGL)=240.136 | | E(DIHE)=2804.822 E(IMPR)=55.246 E(VDW )=1828.187 E(ELEC)=-27774.465 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=79.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22065.893 grad(E)=0.751 E(BOND)=697.608 E(ANGL)=240.005 | | E(DIHE)=2804.642 E(IMPR)=55.115 E(VDW )=1829.715 E(ELEC)=-27778.687 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=79.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22066.404 grad(E)=1.058 E(BOND)=698.354 E(ANGL)=240.149 | | E(DIHE)=2804.527 E(IMPR)=55.605 E(VDW )=1830.813 E(ELEC)=-27781.605 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=79.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22067.977 grad(E)=1.711 E(BOND)=699.448 E(ANGL)=239.402 | | E(DIHE)=2804.473 E(IMPR)=56.727 E(VDW )=1833.657 E(ELEC)=-27787.692 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=79.917 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22068.461 grad(E)=1.100 E(BOND)=698.910 E(ANGL)=239.535 | | E(DIHE)=2804.486 E(IMPR)=55.694 E(VDW )=1832.705 E(ELEC)=-27785.705 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=79.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22070.724 grad(E)=0.874 E(BOND)=699.333 E(ANGL)=238.542 | | E(DIHE)=2804.524 E(IMPR)=55.364 E(VDW )=1834.740 E(ELEC)=-27789.328 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=79.911 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22070.747 grad(E)=0.964 E(BOND)=699.442 E(ANGL)=238.470 | | E(DIHE)=2804.530 E(IMPR)=55.446 E(VDW )=1834.974 E(ELEC)=-27789.732 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=79.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22072.394 grad(E)=1.030 E(BOND)=700.400 E(ANGL)=237.990 | | E(DIHE)=2804.469 E(IMPR)=55.650 E(VDW )=1836.810 E(ELEC)=-27793.723 | | E(HARM)=0.000 E(CDIH)=6.126 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22072.400 grad(E)=0.974 E(BOND)=700.331 E(ANGL)=238.006 | | E(DIHE)=2804.472 E(IMPR)=55.575 E(VDW )=1836.709 E(ELEC)=-27793.507 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=79.885 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.521 grad(E)=0.678 E(BOND)=701.451 E(ANGL)=237.979 | | E(DIHE)=2804.360 E(IMPR)=55.374 E(VDW )=1838.524 E(ELEC)=-27798.024 | | E(HARM)=0.000 E(CDIH)=6.000 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22074.708 grad(E)=0.864 E(BOND)=702.086 E(ANGL)=238.088 | | E(DIHE)=2804.322 E(IMPR)=55.597 E(VDW )=1839.265 E(ELEC)=-27799.813 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=79.788 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22076.962 grad(E)=0.789 E(BOND)=702.394 E(ANGL)=238.124 | | E(DIHE)=2804.264 E(IMPR)=55.367 E(VDW )=1841.365 E(ELEC)=-27804.263 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=79.720 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.100 grad(E)=1.002 E(BOND)=702.659 E(ANGL)=238.243 | | E(DIHE)=2804.253 E(IMPR)=55.553 E(VDW )=1842.049 E(ELEC)=-27805.668 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=79.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22078.148 grad(E)=1.554 E(BOND)=702.419 E(ANGL)=238.286 | | E(DIHE)=2804.442 E(IMPR)=55.903 E(VDW )=1845.014 E(ELEC)=-27810.145 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=79.636 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22078.632 grad(E)=0.929 E(BOND)=702.365 E(ANGL)=238.181 | | E(DIHE)=2804.370 E(IMPR)=55.179 E(VDW )=1843.928 E(ELEC)=-27808.537 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=79.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22080.386 grad(E)=0.640 E(BOND)=701.405 E(ANGL)=237.792 | | E(DIHE)=2804.484 E(IMPR)=54.895 E(VDW )=1845.535 E(ELEC)=-27810.347 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=79.633 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22080.597 grad(E)=0.837 E(BOND)=701.112 E(ANGL)=237.715 | | E(DIHE)=2804.549 E(IMPR)=55.074 E(VDW )=1846.338 E(ELEC)=-27811.227 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=79.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22082.224 grad(E)=0.919 E(BOND)=700.382 E(ANGL)=237.720 | | E(DIHE)=2804.540 E(IMPR)=55.021 E(VDW )=1848.379 E(ELEC)=-27814.029 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=79.617 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.224 grad(E)=0.938 E(BOND)=700.375 E(ANGL)=237.724 | | E(DIHE)=2804.540 E(IMPR)=55.039 E(VDW )=1848.421 E(ELEC)=-27814.086 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=79.617 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22083.405 grad(E)=1.079 E(BOND)=700.258 E(ANGL)=238.009 | | E(DIHE)=2804.478 E(IMPR)=55.111 E(VDW )=1850.758 E(ELEC)=-27817.784 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=79.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22083.501 grad(E)=0.823 E(BOND)=700.223 E(ANGL)=237.909 | | E(DIHE)=2804.489 E(IMPR)=54.857 E(VDW )=1850.247 E(ELEC)=-27816.988 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=79.640 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22084.914 grad(E)=0.533 E(BOND)=700.216 E(ANGL)=237.853 | | E(DIHE)=2804.412 E(IMPR)=54.618 E(VDW )=1851.804 E(ELEC)=-27819.647 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=79.683 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22085.251 grad(E)=0.697 E(BOND)=700.434 E(ANGL)=237.962 | | E(DIHE)=2804.362 E(IMPR)=54.773 E(VDW )=1853.042 E(ELEC)=-27821.720 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=79.720 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-22086.967 grad(E)=0.563 E(BOND)=700.278 E(ANGL)=237.312 | | E(DIHE)=2804.384 E(IMPR)=54.716 E(VDW )=1855.191 E(ELEC)=-27824.752 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=79.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22087.239 grad(E)=0.791 E(BOND)=700.457 E(ANGL)=237.103 | | E(DIHE)=2804.404 E(IMPR)=54.915 E(VDW )=1856.477 E(ELEC)=-27826.525 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=79.828 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-22088.268 grad(E)=1.428 E(BOND)=701.085 E(ANGL)=236.529 | | E(DIHE)=2804.060 E(IMPR)=55.806 E(VDW )=1860.148 E(ELEC)=-27831.913 | | E(HARM)=0.000 E(CDIH)=6.134 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22088.581 grad(E)=0.929 E(BOND)=700.762 E(ANGL)=236.636 | | E(DIHE)=2804.168 E(IMPR)=55.092 E(VDW )=1858.937 E(ELEC)=-27830.161 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=79.865 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.085 grad(E)=0.702 E(BOND)=701.356 E(ANGL)=236.502 | | E(DIHE)=2803.909 E(IMPR)=54.762 E(VDW )=1861.513 E(ELEC)=-27834.206 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=79.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.108 grad(E)=0.789 E(BOND)=701.488 E(ANGL)=236.513 | | E(DIHE)=2803.875 E(IMPR)=54.813 E(VDW )=1861.876 E(ELEC)=-27834.768 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=79.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.251 grad(E)=0.770 E(BOND)=702.075 E(ANGL)=236.650 | | E(DIHE)=2803.862 E(IMPR)=54.695 E(VDW )=1864.047 E(ELEC)=-27838.656 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=79.865 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22091.254 grad(E)=0.806 E(BOND)=702.113 E(ANGL)=236.662 | | E(DIHE)=2803.861 E(IMPR)=54.725 E(VDW )=1864.153 E(ELEC)=-27838.844 | | E(HARM)=0.000 E(CDIH)=6.211 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22092.592 grad(E)=0.585 E(BOND)=702.700 E(ANGL)=236.835 | | E(DIHE)=2803.959 E(IMPR)=54.465 E(VDW )=1866.446 E(ELEC)=-27842.973 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=79.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22092.632 grad(E)=0.682 E(BOND)=702.889 E(ANGL)=236.910 | | E(DIHE)=2803.980 E(IMPR)=54.520 E(VDW )=1866.917 E(ELEC)=-27843.809 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=79.830 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.837 grad(E)=0.656 E(BOND)=703.007 E(ANGL)=236.707 | | E(DIHE)=2803.874 E(IMPR)=54.516 E(VDW )=1868.846 E(ELEC)=-27846.629 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=79.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22093.895 grad(E)=0.814 E(BOND)=703.107 E(ANGL)=236.693 | | E(DIHE)=2803.848 E(IMPR)=54.663 E(VDW )=1869.381 E(ELEC)=-27847.401 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=79.772 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22094.950 grad(E)=0.887 E(BOND)=703.163 E(ANGL)=236.427 | | E(DIHE)=2803.708 E(IMPR)=54.801 E(VDW )=1871.802 E(ELEC)=-27850.596 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=79.710 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22094.979 grad(E)=0.754 E(BOND)=703.122 E(ANGL)=236.442 | | E(DIHE)=2803.727 E(IMPR)=54.667 E(VDW )=1871.456 E(ELEC)=-27850.145 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=79.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22096.279 grad(E)=0.531 E(BOND)=702.881 E(ANGL)=236.292 | | E(DIHE)=2803.781 E(IMPR)=54.387 E(VDW )=1873.202 E(ELEC)=-27852.566 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=79.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22096.523 grad(E)=0.726 E(BOND)=702.892 E(ANGL)=236.306 | | E(DIHE)=2803.827 E(IMPR)=54.495 E(VDW )=1874.371 E(ELEC)=-27854.156 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=79.665 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22097.734 grad(E)=0.988 E(BOND)=702.971 E(ANGL)=236.411 | | E(DIHE)=2803.850 E(IMPR)=54.832 E(VDW )=1877.086 E(ELEC)=-27858.644 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=79.669 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.762 grad(E)=0.852 E(BOND)=702.919 E(ANGL)=236.367 | | E(DIHE)=2803.845 E(IMPR)=54.683 E(VDW )=1876.723 E(ELEC)=-27858.053 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=79.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.711 grad(E)=0.863 E(BOND)=703.140 E(ANGL)=236.504 | | E(DIHE)=2803.795 E(IMPR)=54.921 E(VDW )=1879.098 E(ELEC)=-27861.945 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=79.692 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22098.766 grad(E)=0.680 E(BOND)=703.057 E(ANGL)=236.450 | | E(DIHE)=2803.803 E(IMPR)=54.718 E(VDW )=1878.641 E(ELEC)=-27861.206 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=79.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.729 grad(E)=0.457 E(BOND)=702.940 E(ANGL)=236.432 | | E(DIHE)=2803.733 E(IMPR)=54.498 E(VDW )=1879.869 E(ELEC)=-27862.956 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=79.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.097 grad(E)=0.596 E(BOND)=703.061 E(ANGL)=236.563 | | E(DIHE)=2803.670 E(IMPR)=54.488 E(VDW )=1881.246 E(ELEC)=-27864.887 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=79.720 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-22101.289 grad(E)=0.599 E(BOND)=702.527 E(ANGL)=236.379 | | E(DIHE)=2803.516 E(IMPR)=54.423 E(VDW )=1883.249 E(ELEC)=-27867.077 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=79.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22101.319 grad(E)=0.702 E(BOND)=702.487 E(ANGL)=236.384 | | E(DIHE)=2803.491 E(IMPR)=54.491 E(VDW )=1883.628 E(ELEC)=-27867.485 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22102.033 grad(E)=1.059 E(BOND)=702.610 E(ANGL)=236.672 | | E(DIHE)=2803.461 E(IMPR)=54.702 E(VDW )=1885.959 E(ELEC)=-27871.098 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=79.771 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22102.182 grad(E)=0.722 E(BOND)=702.509 E(ANGL)=236.542 | | E(DIHE)=2803.468 E(IMPR)=54.405 E(VDW )=1885.268 E(ELEC)=-27870.039 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=79.762 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.232 grad(E)=0.558 E(BOND)=702.889 E(ANGL)=236.823 | | E(DIHE)=2803.534 E(IMPR)=54.208 E(VDW )=1886.857 E(ELEC)=-27873.217 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=79.775 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22103.283 grad(E)=0.685 E(BOND)=703.053 E(ANGL)=236.937 | | E(DIHE)=2803.555 E(IMPR)=54.281 E(VDW )=1887.300 E(ELEC)=-27874.091 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=79.779 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.255 grad(E)=0.751 E(BOND)=703.827 E(ANGL)=237.214 | | E(DIHE)=2803.545 E(IMPR)=54.310 E(VDW )=1889.195 E(ELEC)=-27878.021 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=79.757 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22104.255 grad(E)=0.745 E(BOND)=703.819 E(ANGL)=237.211 | | E(DIHE)=2803.545 E(IMPR)=54.305 E(VDW )=1889.178 E(ELEC)=-27877.987 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=79.757 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.238 grad(E)=0.666 E(BOND)=704.458 E(ANGL)=237.214 | | E(DIHE)=2803.542 E(IMPR)=54.323 E(VDW )=1891.212 E(ELEC)=-27881.581 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=79.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22105.238 grad(E)=0.674 E(BOND)=704.468 E(ANGL)=237.216 | | E(DIHE)=2803.542 E(IMPR)=54.330 E(VDW )=1891.237 E(ELEC)=-27881.624 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=79.699 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22106.227 grad(E)=0.558 E(BOND)=704.536 E(ANGL)=236.912 | | E(DIHE)=2803.581 E(IMPR)=54.288 E(VDW )=1893.023 E(ELEC)=-27884.069 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=79.632 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22106.276 grad(E)=0.687 E(BOND)=704.612 E(ANGL)=236.866 | | E(DIHE)=2803.594 E(IMPR)=54.393 E(VDW )=1893.522 E(ELEC)=-27884.743 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=79.614 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.064 grad(E)=0.765 E(BOND)=704.824 E(ANGL)=236.725 | | E(DIHE)=2803.571 E(IMPR)=54.529 E(VDW )=1895.830 E(ELEC)=-27887.958 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=79.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.112 grad(E)=0.602 E(BOND)=704.744 E(ANGL)=236.729 | | E(DIHE)=2803.573 E(IMPR)=54.372 E(VDW )=1895.378 E(ELEC)=-27887.335 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=79.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.030 grad(E)=0.432 E(BOND)=704.969 E(ANGL)=236.881 | | E(DIHE)=2803.466 E(IMPR)=54.227 E(VDW )=1896.722 E(ELEC)=-27889.715 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=79.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22108.234 grad(E)=0.603 E(BOND)=705.304 E(ANGL)=237.096 | | E(DIHE)=2803.391 E(IMPR)=54.287 E(VDW )=1897.734 E(ELEC)=-27891.478 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=79.498 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22108.856 grad(E)=1.130 E(BOND)=705.775 E(ANGL)=237.583 | | E(DIHE)=2803.235 E(IMPR)=54.903 E(VDW )=1899.881 E(ELEC)=-27895.531 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=79.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22109.010 grad(E)=0.761 E(BOND)=705.571 E(ANGL)=237.393 | | E(DIHE)=2803.282 E(IMPR)=54.483 E(VDW )=1899.214 E(ELEC)=-27894.286 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=79.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.969 grad(E)=0.474 E(BOND)=705.648 E(ANGL)=237.635 | | E(DIHE)=2803.266 E(IMPR)=54.259 E(VDW )=1900.635 E(ELEC)=-27896.650 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=79.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22110.028 grad(E)=0.574 E(BOND)=705.738 E(ANGL)=237.753 | | E(DIHE)=2803.263 E(IMPR)=54.307 E(VDW )=1901.085 E(ELEC)=-27897.388 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=79.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.829 grad(E)=0.463 E(BOND)=705.241 E(ANGL)=237.577 | | E(DIHE)=2803.301 E(IMPR)=54.166 E(VDW )=1902.016 E(ELEC)=-27898.312 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=79.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.972 grad(E)=0.661 E(BOND)=705.030 E(ANGL)=237.534 | | E(DIHE)=2803.329 E(IMPR)=54.244 E(VDW )=1902.620 E(ELEC)=-27898.900 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=79.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.428 grad(E)=0.950 E(BOND)=704.519 E(ANGL)=237.365 | | E(DIHE)=2803.330 E(IMPR)=54.518 E(VDW )=1903.956 E(ELEC)=-27900.357 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=79.450 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22111.595 grad(E)=0.583 E(BOND)=704.636 E(ANGL)=237.389 | | E(DIHE)=2803.328 E(IMPR)=54.205 E(VDW )=1903.495 E(ELEC)=-27899.862 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=79.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.314 grad(E)=0.399 E(BOND)=704.534 E(ANGL)=237.470 | | E(DIHE)=2803.335 E(IMPR)=54.081 E(VDW )=1904.112 E(ELEC)=-27901.101 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=79.480 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.572 grad(E)=0.532 E(BOND)=704.595 E(ANGL)=237.661 | | E(DIHE)=2803.349 E(IMPR)=54.143 E(VDW )=1904.775 E(ELEC)=-27902.402 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=79.526 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22113.489 grad(E)=0.546 E(BOND)=704.813 E(ANGL)=238.078 | | E(DIHE)=2803.346 E(IMPR)=54.165 E(VDW )=1905.942 E(ELEC)=-27905.210 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=79.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22113.502 grad(E)=0.614 E(BOND)=704.872 E(ANGL)=238.152 | | E(DIHE)=2803.347 E(IMPR)=54.220 E(VDW )=1906.099 E(ELEC)=-27905.581 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=79.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22114.104 grad(E)=0.923 E(BOND)=705.102 E(ANGL)=238.221 | | E(DIHE)=2803.348 E(IMPR)=54.486 E(VDW )=1907.540 E(ELEC)=-27908.300 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=79.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22114.190 grad(E)=0.664 E(BOND)=704.996 E(ANGL)=238.175 | | E(DIHE)=2803.347 E(IMPR)=54.259 E(VDW )=1907.160 E(ELEC)=-27907.593 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=79.669 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.917 grad(E)=0.531 E(BOND)=705.075 E(ANGL)=237.913 | | E(DIHE)=2803.369 E(IMPR)=54.185 E(VDW )=1908.292 E(ELEC)=-27909.294 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=79.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.919 grad(E)=0.562 E(BOND)=705.089 E(ANGL)=237.902 | | E(DIHE)=2803.371 E(IMPR)=54.206 E(VDW )=1908.363 E(ELEC)=-27909.398 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=79.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22115.644 grad(E)=0.427 E(BOND)=705.158 E(ANGL)=237.618 | | E(DIHE)=2803.401 E(IMPR)=54.121 E(VDW )=1909.282 E(ELEC)=-27910.752 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=79.704 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22115.772 grad(E)=0.597 E(BOND)=705.294 E(ANGL)=237.497 | | E(DIHE)=2803.423 E(IMPR)=54.227 E(VDW )=1909.872 E(ELEC)=-27911.607 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=79.703 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22116.414 grad(E)=0.705 E(BOND)=705.877 E(ANGL)=237.661 | | E(DIHE)=2803.441 E(IMPR)=54.268 E(VDW )=1911.481 E(ELEC)=-27914.555 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=79.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22116.456 grad(E)=0.553 E(BOND)=705.728 E(ANGL)=237.608 | | E(DIHE)=2803.436 E(IMPR)=54.151 E(VDW )=1911.158 E(ELEC)=-27913.971 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=79.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.198 grad(E)=0.433 E(BOND)=706.188 E(ANGL)=237.975 | | E(DIHE)=2803.390 E(IMPR)=54.100 E(VDW )=1912.261 E(ELEC)=-27916.450 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=79.589 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22117.257 grad(E)=0.556 E(BOND)=706.425 E(ANGL)=238.153 | | E(DIHE)=2803.374 E(IMPR)=54.178 E(VDW )=1912.677 E(ELEC)=-27917.371 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=79.564 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22117.668 grad(E)=0.911 E(BOND)=706.837 E(ANGL)=238.325 | | E(DIHE)=2803.368 E(IMPR)=54.552 E(VDW )=1914.253 E(ELEC)=-27920.271 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=79.486 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-22117.796 grad(E)=0.587 E(BOND)=706.657 E(ANGL)=238.241 | | E(DIHE)=2803.369 E(IMPR)=54.247 E(VDW )=1913.733 E(ELEC)=-27919.323 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=79.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.503 grad(E)=0.391 E(BOND)=706.502 E(ANGL)=237.960 | | E(DIHE)=2803.345 E(IMPR)=54.307 E(VDW )=1914.772 E(ELEC)=-27920.685 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=79.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22118.580 grad(E)=0.502 E(BOND)=706.507 E(ANGL)=237.878 | | E(DIHE)=2803.336 E(IMPR)=54.442 E(VDW )=1915.248 E(ELEC)=-27921.300 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=79.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22119.195 grad(E)=0.549 E(BOND)=706.001 E(ANGL)=237.616 | | E(DIHE)=2803.250 E(IMPR)=54.666 E(VDW )=1916.430 E(ELEC)=-27922.480 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=79.497 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22119.200 grad(E)=0.602 E(BOND)=705.962 E(ANGL)=237.598 | | E(DIHE)=2803.242 E(IMPR)=54.723 E(VDW )=1916.551 E(ELEC)=-27922.600 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=79.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.720 grad(E)=0.614 E(BOND)=705.642 E(ANGL)=237.600 | | E(DIHE)=2803.155 E(IMPR)=54.831 E(VDW )=1917.903 E(ELEC)=-27924.223 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=79.555 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22119.734 grad(E)=0.522 E(BOND)=705.670 E(ANGL)=237.588 | | E(DIHE)=2803.167 E(IMPR)=54.760 E(VDW )=1917.713 E(ELEC)=-27923.998 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=79.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.316 grad(E)=0.354 E(BOND)=705.720 E(ANGL)=237.702 | | E(DIHE)=2803.111 E(IMPR)=54.665 E(VDW )=1918.573 E(ELEC)=-27925.516 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=79.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22120.471 grad(E)=0.475 E(BOND)=705.856 E(ANGL)=237.860 | | E(DIHE)=2803.068 E(IMPR)=54.747 E(VDW )=1919.309 E(ELEC)=-27926.796 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=79.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.193 grad(E)=0.415 E(BOND)=706.047 E(ANGL)=237.709 | | E(DIHE)=2803.097 E(IMPR)=54.713 E(VDW )=1920.628 E(ELEC)=-27928.950 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=79.683 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22121.218 grad(E)=0.496 E(BOND)=706.138 E(ANGL)=237.705 | | E(DIHE)=2803.104 E(IMPR)=54.756 E(VDW )=1920.927 E(ELEC)=-27929.430 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=79.695 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.380 grad(E)=1.074 E(BOND)=705.795 E(ANGL)=237.436 | | E(DIHE)=2803.175 E(IMPR)=55.154 E(VDW )=1922.534 E(ELEC)=-27931.065 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=79.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0002 ----------------------- | Etotal =-22121.637 grad(E)=0.563 E(BOND)=705.896 E(ANGL)=237.523 | | E(DIHE)=2803.142 E(IMPR)=54.740 E(VDW )=1921.824 E(ELEC)=-27930.349 | | E(HARM)=0.000 E(CDIH)=5.864 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.206 grad(E)=0.365 E(BOND)=705.581 E(ANGL)=237.348 | | E(DIHE)=2803.154 E(IMPR)=54.569 E(VDW )=1922.688 E(ELEC)=-27931.119 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=79.740 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.289 grad(E)=0.471 E(BOND)=705.482 E(ANGL)=237.296 | | E(DIHE)=2803.163 E(IMPR)=54.573 E(VDW )=1923.173 E(ELEC)=-27931.544 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=79.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.825 grad(E)=0.473 E(BOND)=705.829 E(ANGL)=237.268 | | E(DIHE)=2803.090 E(IMPR)=54.551 E(VDW )=1924.024 E(ELEC)=-27933.173 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22122.842 grad(E)=0.564 E(BOND)=705.925 E(ANGL)=237.275 | | E(DIHE)=2803.075 E(IMPR)=54.605 E(VDW )=1924.208 E(ELEC)=-27933.520 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=79.740 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.413 grad(E)=0.455 E(BOND)=706.783 E(ANGL)=237.528 | | E(DIHE)=2802.960 E(IMPR)=54.494 E(VDW )=1925.215 E(ELEC)=-27935.990 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=79.710 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22123.414 grad(E)=0.469 E(BOND)=706.816 E(ANGL)=237.539 | | E(DIHE)=2802.957 E(IMPR)=54.499 E(VDW )=1925.248 E(ELEC)=-27936.070 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=79.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.923 grad(E)=0.403 E(BOND)=707.039 E(ANGL)=237.656 | | E(DIHE)=2802.888 E(IMPR)=54.489 E(VDW )=1925.969 E(ELEC)=-27937.520 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=79.682 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22123.963 grad(E)=0.525 E(BOND)=707.158 E(ANGL)=237.722 | | E(DIHE)=2802.865 E(IMPR)=54.567 E(VDW )=1926.237 E(ELEC)=-27938.051 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=79.673 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.468 grad(E)=0.506 E(BOND)=707.276 E(ANGL)=237.818 | | E(DIHE)=2802.737 E(IMPR)=54.550 E(VDW )=1927.237 E(ELEC)=-27939.599 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=79.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.471 grad(E)=0.469 E(BOND)=707.257 E(ANGL)=237.805 | | E(DIHE)=2802.746 E(IMPR)=54.529 E(VDW )=1927.163 E(ELEC)=-27939.485 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=79.659 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.000 grad(E)=0.376 E(BOND)=707.211 E(ANGL)=237.545 | | E(DIHE)=2802.620 E(IMPR)=54.547 E(VDW )=1927.848 E(ELEC)=-27940.343 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=79.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22125.042 grad(E)=0.486 E(BOND)=707.234 E(ANGL)=237.473 | | E(DIHE)=2802.576 E(IMPR)=54.635 E(VDW )=1928.106 E(ELEC)=-27940.661 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=79.684 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22125.456 grad(E)=0.680 E(BOND)=707.475 E(ANGL)=237.296 | | E(DIHE)=2802.518 E(IMPR)=54.709 E(VDW )=1929.038 E(ELEC)=-27942.155 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=79.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22125.489 grad(E)=0.524 E(BOND)=707.397 E(ANGL)=237.318 | | E(DIHE)=2802.530 E(IMPR)=54.618 E(VDW )=1928.835 E(ELEC)=-27941.835 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=79.717 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.920 grad(E)=0.454 E(BOND)=707.606 E(ANGL)=237.407 | | E(DIHE)=2802.555 E(IMPR)=54.498 E(VDW )=1929.589 E(ELEC)=-27943.233 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=79.753 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22125.921 grad(E)=0.437 E(BOND)=707.596 E(ANGL)=237.401 | | E(DIHE)=2802.554 E(IMPR)=54.491 E(VDW )=1929.561 E(ELEC)=-27943.182 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=79.752 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22126.372 grad(E)=0.311 E(BOND)=707.514 E(ANGL)=237.570 | | E(DIHE)=2802.544 E(IMPR)=54.339 E(VDW )=1930.091 E(ELEC)=-27944.079 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=79.772 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22126.523 grad(E)=0.438 E(BOND)=707.532 E(ANGL)=237.808 | | E(DIHE)=2802.536 E(IMPR)=54.298 E(VDW )=1930.629 E(ELEC)=-27944.973 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=79.793 | | 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= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-22126.766 grad(E)=0.844 E(BOND)=707.153 E(ANGL)=237.777 | | E(DIHE)=2802.432 E(IMPR)=54.555 E(VDW )=1931.585 E(ELEC)=-27946.005 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=79.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22126.900 grad(E)=0.504 E(BOND)=707.255 E(ANGL)=237.764 | | E(DIHE)=2802.470 E(IMPR)=54.307 E(VDW )=1931.225 E(ELEC)=-27945.622 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=79.803 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.346 grad(E)=0.332 E(BOND)=706.954 E(ANGL)=237.563 | | E(DIHE)=2802.413 E(IMPR)=54.277 E(VDW )=1931.804 E(ELEC)=-27946.097 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=79.790 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22127.362 grad(E)=0.389 E(BOND)=706.912 E(ANGL)=237.533 | | E(DIHE)=2802.400 E(IMPR)=54.311 E(VDW )=1931.935 E(ELEC)=-27946.203 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=79.788 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.757 grad(E)=0.319 E(BOND)=706.743 E(ANGL)=237.559 | | E(DIHE)=2802.382 E(IMPR)=54.366 E(VDW )=1932.334 E(ELEC)=-27946.795 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=79.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.851 grad(E)=0.476 E(BOND)=706.672 E(ANGL)=237.618 | | E(DIHE)=2802.369 E(IMPR)=54.512 E(VDW )=1932.649 E(ELEC)=-27947.254 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=79.705 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.128 grad(E)=0.701 E(BOND)=706.905 E(ANGL)=237.922 | | E(DIHE)=2802.344 E(IMPR)=54.716 E(VDW )=1933.322 E(ELEC)=-27948.800 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=79.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22128.193 grad(E)=0.467 E(BOND)=706.811 E(ANGL)=237.813 | | E(DIHE)=2802.351 E(IMPR)=54.552 E(VDW )=1933.117 E(ELEC)=-27948.334 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=79.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.612 grad(E)=0.312 E(BOND)=707.196 E(ANGL)=237.979 | | E(DIHE)=2802.334 E(IMPR)=54.501 E(VDW )=1933.528 E(ELEC)=-27949.613 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=79.564 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22128.657 grad(E)=0.395 E(BOND)=707.409 E(ANGL)=238.078 | | E(DIHE)=2802.327 E(IMPR)=54.554 E(VDW )=1933.717 E(ELEC)=-27950.193 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=79.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22129.122 grad(E)=0.300 E(BOND)=707.630 E(ANGL)=237.957 | | E(DIHE)=2802.354 E(IMPR)=54.451 E(VDW )=1934.108 E(ELEC)=-27951.010 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=79.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22129.198 grad(E)=0.415 E(BOND)=707.831 E(ANGL)=237.926 | | E(DIHE)=2802.371 E(IMPR)=54.469 E(VDW )=1934.346 E(ELEC)=-27951.496 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=79.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-22129.539 grad(E)=0.653 E(BOND)=707.767 E(ANGL)=237.807 | | E(DIHE)=2802.447 E(IMPR)=54.487 E(VDW )=1934.946 E(ELEC)=-27952.141 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=79.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22129.593 grad(E)=0.465 E(BOND)=707.754 E(ANGL)=237.820 | | E(DIHE)=2802.426 E(IMPR)=54.392 E(VDW )=1934.782 E(ELEC)=-27951.969 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=79.366 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.019 grad(E)=0.396 E(BOND)=707.707 E(ANGL)=237.774 | | E(DIHE)=2802.455 E(IMPR)=54.310 E(VDW )=1935.133 E(ELEC)=-27952.522 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.354 | | 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= 0.0000 ----------------------- | Etotal =-22130.022 grad(E)=0.427 E(BOND)=707.711 E(ANGL)=237.775 | | E(DIHE)=2802.458 E(IMPR)=54.321 E(VDW )=1935.164 E(ELEC)=-27952.569 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=79.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.379 grad(E)=0.484 E(BOND)=707.939 E(ANGL)=237.779 | | E(DIHE)=2802.492 E(IMPR)=54.353 E(VDW )=1935.389 E(ELEC)=-27953.528 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=79.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.379 grad(E)=0.478 E(BOND)=707.935 E(ANGL)=237.778 | | E(DIHE)=2802.492 E(IMPR)=54.349 E(VDW )=1935.386 E(ELEC)=-27953.517 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=79.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.775 grad(E)=0.350 E(BOND)=708.213 E(ANGL)=237.839 | | E(DIHE)=2802.506 E(IMPR)=54.359 E(VDW )=1935.554 E(ELEC)=-27954.567 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=79.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.780 grad(E)=0.387 E(BOND)=708.258 E(ANGL)=237.854 | | E(DIHE)=2802.508 E(IMPR)=54.385 E(VDW )=1935.576 E(ELEC)=-27954.697 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=79.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.122 grad(E)=0.320 E(BOND)=708.023 E(ANGL)=237.877 | | E(DIHE)=2802.478 E(IMPR)=54.448 E(VDW )=1935.697 E(ELEC)=-27954.997 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=79.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22131.155 grad(E)=0.423 E(BOND)=707.954 E(ANGL)=237.907 | | E(DIHE)=2802.467 E(IMPR)=54.530 E(VDW )=1935.750 E(ELEC)=-27955.124 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=79.568 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.418 grad(E)=0.536 E(BOND)=707.389 E(ANGL)=237.853 | | E(DIHE)=2802.479 E(IMPR)=54.619 E(VDW )=1935.936 E(ELEC)=-27955.120 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=79.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22131.444 grad(E)=0.401 E(BOND)=707.503 E(ANGL)=237.856 | | E(DIHE)=2802.476 E(IMPR)=54.541 E(VDW )=1935.892 E(ELEC)=-27955.121 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.247 E(NOE)= 3.058 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.716 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.202 E(NOE)= 2.036 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.373 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.203 E(NOE)= 2.063 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.251 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.211 E(NOE)= 2.230 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.215 E(NOE)= 2.321 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.603 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.253 E(NOE)= 3.211 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.964 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.164 E(NOE)= 1.337 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.957 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.247 E(NOE)= 3.058 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.597 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.716 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.237 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.127 E(NOE)= 0.809 ========== 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)= 0.740 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.202 E(NOE)= 2.036 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.810 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.467 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.197 E(NOE)= 1.949 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.931 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.171 E(NOE)= 1.469 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.373 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.203 E(NOE)= 2.063 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.810 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.122 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.880 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.170 E(NOE)= 1.448 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.251 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.211 E(NOE)= 2.230 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.659 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.440 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.140 E(NOE)= 0.974 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.591 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.619 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.346 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.136 E(NOE)= 0.931 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.185 E(NOE)= 1.715 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.215 E(NOE)= 2.321 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.603 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.253 E(NOE)= 3.211 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.945 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.246 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.146 E(NOE)= 1.067 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.329394E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 105.759 Energy= 0.012 C= 1.000 Equil= 132.000 Delta= 6.241 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.715 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.715483 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.767 250.000 ( 39 N | 39 CA ) 1.406 1.458 -0.052 0.669 250.000 ( 39 C | 40 N ) 1.272 1.329 -0.057 0.825 250.000 ( 72 C | 73 N ) 1.275 1.329 -0.054 0.730 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.777 250.000 ( 99 CA | 99 C ) 1.469 1.525 -0.056 0.788 250.000 ( 111 N | 111 CA ) 1.402 1.458 -0.056 0.792 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189357E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 101.959 108.051 -6.092 0.565 50.000 ( 4 HA | 4 CA | 4 C ) 103.262 108.991 -5.729 0.500 50.000 ( 25 HN | 25 N | 25 CA ) 112.263 119.237 -6.973 0.741 50.000 ( 30 HN | 30 N | 30 CA ) 114.169 119.237 -5.068 0.391 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.221 109.283 -5.062 0.390 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.114 109.283 -6.170 0.580 50.000 ( 38 HN | 38 N | 38 CA ) 113.126 119.237 -6.111 0.569 50.000 ( 38 CB | 38 CG | 38 HG2 ) 100.274 108.724 -8.450 1.088 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.622 108.724 5.899 0.530 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.491 108.693 5.798 0.512 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.424 108.128 -5.704 0.496 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.442 109.500 -8.058 0.989 50.000 ( 80 HN | 80 N | 80 CA ) 113.807 119.237 -5.430 0.449 50.000 ( 94 CA | 94 CB | 94 HB ) 103.020 108.278 -5.258 0.421 50.000 ( 97 HN | 97 N | 97 CA ) 113.992 119.237 -5.245 0.419 50.000 ( 100 N | 100 CA | 100 HA ) 100.624 108.051 -7.427 0.840 50.000 ( 100 HA | 100 CA | 100 C ) 114.196 108.991 5.204 0.413 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.177 109.283 -7.107 0.769 50.000 ( 123 HN | 123 N | 123 CA ) 114.206 119.237 -5.031 0.386 50.000 ( 123 CB | 123 CG | 123 HG ) 101.654 109.249 -7.595 0.879 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.049 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04908 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.271 180.000 5.729 1.000 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -174.383 180.000 -5.617 0.961 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -172.773 180.000 -7.227 1.591 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.561 180.000 5.439 0.901 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.032 180.000 -6.968 1.479 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.256 180.000 -6.744 1.385 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.791 180.000 -6.209 1.174 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 173.977 180.000 6.023 1.105 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.927 180.000 -5.073 0.784 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.421 180.000 -6.579 1.318 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.477 180.000 -6.523 1.296 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) -171.993 180.000 -8.007 1.953 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.154 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15449 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5956 SELRPN: 1960 atoms have been selected out of 5956 SELRPN: 1960 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11988 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.132 grad(E)=2.542 E(BOND)=707.503 E(ANGL)=128.613 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1935.892 E(ELEC)=-27955.121 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3761 ----------------------- | Etotal =-1746.192 grad(E)=94.885 E(BOND)=9371.708 E(ANGL)=11269.920 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=2531.959 E(ELEC)=-27809.759 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-22293.252 grad(E)=2.547 E(BOND)=707.343 E(ANGL)=128.678 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1935.852 E(ELEC)=-27955.105 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22293.445 grad(E)=2.544 E(BOND)=707.222 E(ANGL)=128.645 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1935.753 E(ELEC)=-27955.045 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-22293.556 grad(E)=2.550 E(BOND)=707.140 E(ANGL)=128.660 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1935.615 E(ELEC)=-27954.952 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22294.053 grad(E)=2.545 E(BOND)=706.947 E(ANGL)=128.674 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1935.096 E(ELEC)=-27954.750 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-22294.391 grad(E)=2.548 E(BOND)=706.946 E(ANGL)=128.754 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1934.294 E(ELEC)=-27954.365 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-22294.637 grad(E)=2.574 E(BOND)=707.215 E(ANGL)=128.408 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1933.618 E(ELEC)=-27953.859 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-22294.814 grad(E)=2.551 E(BOND)=706.956 E(ANGL)=128.450 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1933.858 E(ELEC)=-27954.060 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-22294.577 grad(E)=2.584 E(BOND)=708.527 E(ANGL)=129.304 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1933.498 E(ELEC)=-27955.886 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22294.980 grad(E)=2.542 E(BOND)=707.480 E(ANGL)=128.625 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1933.708 E(ELEC)=-27954.773 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-22295.054 grad(E)=2.542 E(BOND)=707.465 E(ANGL)=128.637 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1933.607 E(ELEC)=-27954.744 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0028 ----------------------- | Etotal =-22295.575 grad(E)=2.544 E(BOND)=707.427 E(ANGL)=128.756 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1932.730 E(ELEC)=-27954.468 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0041 ----------------------- | Etotal =-22295.851 grad(E)=2.558 E(BOND)=707.665 E(ANGL)=128.977 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1931.564 E(ELEC)=-27954.037 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-22295.880 grad(E)=2.603 E(BOND)=705.751 E(ANGL)=128.212 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1929.671 E(ELEC)=-27949.494 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0005 ----------------------- | Etotal =-22296.293 grad(E)=2.551 E(BOND)=706.529 E(ANGL)=128.381 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1930.560 E(ELEC)=-27951.744 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22296.467 grad(E)=2.545 E(BOND)=707.193 E(ANGL)=128.735 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1929.959 E(ELEC)=-27952.334 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-22296.501 grad(E)=2.541 E(BOND)=706.955 E(ANGL)=128.602 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1930.128 E(ELEC)=-27952.166 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-22296.572 grad(E)=2.541 E(BOND)=707.107 E(ANGL)=128.643 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1930.044 E(ELEC)=-27952.347 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0033 ----------------------- | Etotal =-22296.952 grad(E)=2.548 E(BOND)=708.651 E(ANGL)=129.072 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1929.321 E(ELEC)=-27953.975 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-22296.974 grad(E)=2.554 E(BOND)=709.183 E(ANGL)=129.222 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1929.109 E(ELEC)=-27954.469 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-22297.313 grad(E)=2.564 E(BOND)=707.352 E(ANGL)=127.499 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1928.086 E(ELEC)=-27950.229 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-22297.342 grad(E)=2.553 E(BOND)=707.723 E(ANGL)=127.822 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1928.305 E(ELEC)=-27951.172 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-22297.792 grad(E)=2.547 E(BOND)=708.124 E(ANGL)=128.495 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1927.617 E(ELEC)=-27952.008 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22297.820 grad(E)=2.551 E(BOND)=708.313 E(ANGL)=128.749 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1927.409 E(ELEC)=-27952.271 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22298.089 grad(E)=2.545 E(BOND)=706.966 E(ANGL)=128.685 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1926.437 E(ELEC)=-27950.156 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22298.116 grad(E)=2.542 E(BOND)=707.219 E(ANGL)=128.676 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1926.658 E(ELEC)=-27950.649 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22298.220 grad(E)=2.542 E(BOND)=706.395 E(ANGL)=128.288 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1926.489 E(ELEC)=-27949.372 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-22298.268 grad(E)=2.548 E(BOND)=705.382 E(ANGL)=127.820 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1926.275 E(ELEC)=-27947.724 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-22298.499 grad(E)=2.545 E(BOND)=705.990 E(ANGL)=128.543 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1925.956 E(ELEC)=-27948.968 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-22298.586 grad(E)=2.554 E(BOND)=706.722 E(ANGL)=129.418 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1925.620 E(ELEC)=-27950.326 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-22299.099 grad(E)=2.545 E(BOND)=706.289 E(ANGL)=129.202 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1924.727 E(ELEC)=-27949.296 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-22299.411 grad(E)=2.542 E(BOND)=705.897 E(ANGL)=128.925 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1923.396 E(ELEC)=-27947.608 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0012 ----------------------- | Etotal =-22299.461 grad(E)=2.554 E(BOND)=705.239 E(ANGL)=127.124 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1922.987 E(ELEC)=-27944.791 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-22299.485 grad(E)=2.545 E(BOND)=705.469 E(ANGL)=127.743 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1923.134 E(ELEC)=-27945.812 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-22299.624 grad(E)=2.544 E(BOND)=706.692 E(ANGL)=127.750 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1922.910 E(ELEC)=-27946.956 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0019 ----------------------- | Etotal =-22300.065 grad(E)=2.551 E(BOND)=715.367 E(ANGL)=127.878 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1921.430 E(ELEC)=-27954.720 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-22300.666 grad(E)=2.548 E(BOND)=713.902 E(ANGL)=128.484 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1919.469 E(ELEC)=-27952.501 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22300.667 grad(E)=2.549 E(BOND)=713.864 E(ANGL)=128.508 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1919.400 E(ELEC)=-27952.419 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0012 ----------------------- | Etotal =-22300.410 grad(E)=2.610 E(BOND)=700.138 E(ANGL)=126.655 | | E(DIHE)=2802.476 E(IMPR)=2.095 E(VDW )=1917.362 E(ELEC)=-27934.545 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5956 X-PLOR> vector do (refx=x) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 822414 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 =-24542.648 grad(E)=2.339 E(BOND)=713.864 E(ANGL)=128.508 | | E(DIHE)=560.495 E(IMPR)=2.095 E(VDW )=1919.400 E(ELEC)=-27952.419 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24551.815 grad(E)=1.988 E(BOND)=708.908 E(ANGL)=128.945 | | E(DIHE)=560.690 E(IMPR)=2.191 E(VDW )=1917.849 E(ELEC)=-27954.608 | | E(HARM)=0.010 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=79.497 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24573.154 grad(E)=2.307 E(BOND)=698.575 E(ANGL)=137.065 | | E(DIHE)=561.816 E(IMPR)=2.853 E(VDW )=1910.468 E(ELEC)=-27965.511 | | E(HARM)=0.349 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=78.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24602.315 grad(E)=1.878 E(BOND)=690.725 E(ANGL)=157.656 | | E(DIHE)=562.031 E(IMPR)=4.795 E(VDW )=1900.813 E(ELEC)=-27996.042 | | E(HARM)=1.557 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=72.610 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24602.348 grad(E)=1.809 E(BOND)=690.312 E(ANGL)=156.773 | | E(DIHE)=562.022 E(IMPR)=4.715 E(VDW )=1901.103 E(ELEC)=-27995.046 | | E(HARM)=1.500 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=72.799 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24626.377 grad(E)=1.481 E(BOND)=684.852 E(ANGL)=160.885 | | E(DIHE)=562.894 E(IMPR)=6.941 E(VDW )=1890.991 E(ELEC)=-28007.814 | | E(HARM)=2.782 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=68.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24631.113 grad(E)=2.098 E(BOND)=687.375 E(ANGL)=166.600 | | E(DIHE)=563.584 E(IMPR)=8.872 E(VDW )=1884.729 E(ELEC)=-28016.508 | | E(HARM)=4.043 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=66.063 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24645.021 grad(E)=2.399 E(BOND)=700.573 E(ANGL)=178.634 | | E(DIHE)=564.733 E(IMPR)=14.824 E(VDW )=1868.132 E(ELEC)=-28047.977 | | E(HARM)=8.193 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=62.614 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24650.227 grad(E)=1.454 E(BOND)=689.348 E(ANGL)=172.871 | | E(DIHE)=564.307 E(IMPR)=12.565 E(VDW )=1873.406 E(ELEC)=-28037.280 | | E(HARM)=6.535 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=63.726 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24662.921 grad(E)=1.106 E(BOND)=689.670 E(ANGL)=171.287 | | E(DIHE)=564.555 E(IMPR)=14.377 E(VDW )=1869.568 E(ELEC)=-28045.732 | | E(HARM)=7.751 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=62.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24665.096 grad(E)=1.487 E(BOND)=692.974 E(ANGL)=171.594 | | E(DIHE)=564.725 E(IMPR)=15.597 E(VDW )=1867.392 E(ELEC)=-28050.912 | | E(HARM)=8.626 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=61.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24672.844 grad(E)=1.880 E(BOND)=698.623 E(ANGL)=174.517 | | E(DIHE)=565.173 E(IMPR)=19.001 E(VDW )=1864.756 E(ELEC)=-28069.484 | | E(HARM)=11.233 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=60.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24675.118 grad(E)=1.191 E(BOND)=693.648 E(ANGL)=172.453 | | E(DIHE)=565.013 E(IMPR)=17.836 E(VDW )=1865.502 E(ELEC)=-28063.468 | | E(HARM)=10.299 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=60.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24683.979 grad(E)=0.936 E(BOND)=691.076 E(ANGL)=172.336 | | E(DIHE)=565.041 E(IMPR)=19.182 E(VDW )=1865.271 E(ELEC)=-28071.846 | | E(HARM)=11.495 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=60.707 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24685.710 grad(E)=1.318 E(BOND)=691.951 E(ANGL)=173.305 | | E(DIHE)=565.076 E(IMPR)=20.152 E(VDW )=1865.247 E(ELEC)=-28077.526 | | E(HARM)=12.417 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=60.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24693.864 grad(E)=1.355 E(BOND)=686.645 E(ANGL)=173.158 | | E(DIHE)=565.329 E(IMPR)=22.305 E(VDW )=1866.144 E(ELEC)=-28086.573 | | E(HARM)=14.949 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=61.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24694.311 grad(E)=1.081 E(BOND)=686.340 E(ANGL)=172.774 | | E(DIHE)=565.278 E(IMPR)=21.883 E(VDW )=1865.920 E(ELEC)=-28084.889 | | E(HARM)=14.430 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=61.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24702.119 grad(E)=0.847 E(BOND)=683.287 E(ANGL)=172.534 | | E(DIHE)=565.351 E(IMPR)=22.996 E(VDW )=1865.879 E(ELEC)=-28092.128 | | E(HARM)=16.042 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=61.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24703.110 grad(E)=1.143 E(BOND)=683.523 E(ANGL)=173.071 | | E(DIHE)=565.397 E(IMPR)=23.593 E(VDW )=1865.948 E(ELEC)=-28095.785 | | E(HARM)=16.944 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=61.196 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24709.280 grad(E)=1.355 E(BOND)=683.902 E(ANGL)=175.644 | | E(DIHE)=565.763 E(IMPR)=25.649 E(VDW )=1864.014 E(ELEC)=-28108.103 | | E(HARM)=20.173 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=60.572 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24709.888 grad(E)=1.012 E(BOND)=682.401 E(ANGL)=174.666 | | E(DIHE)=565.672 E(IMPR)=25.156 E(VDW )=1864.413 E(ELEC)=-28105.266 | | E(HARM)=19.377 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=60.705 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24716.852 grad(E)=0.831 E(BOND)=682.256 E(ANGL)=177.749 | | E(DIHE)=565.851 E(IMPR)=26.276 E(VDW )=1861.695 E(ELEC)=-28115.384 | | E(HARM)=21.497 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=60.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24717.669 grad(E)=1.123 E(BOND)=683.603 E(ANGL)=179.845 | | E(DIHE)=565.943 E(IMPR)=26.839 E(VDW )=1860.476 E(ELEC)=-28120.213 | | E(HARM)=22.598 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=60.097 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24724.018 grad(E)=1.235 E(BOND)=686.089 E(ANGL)=183.175 | | E(DIHE)=566.261 E(IMPR)=28.066 E(VDW )=1855.661 E(ELEC)=-28131.823 | | E(HARM)=25.961 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=59.936 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24724.192 grad(E)=1.066 E(BOND)=685.097 E(ANGL)=182.465 | | E(DIHE)=566.214 E(IMPR)=27.883 E(VDW )=1856.308 E(ELEC)=-28130.186 | | E(HARM)=25.452 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24729.754 grad(E)=0.976 E(BOND)=685.975 E(ANGL)=183.752 | | E(DIHE)=566.786 E(IMPR)=28.710 E(VDW )=1852.904 E(ELEC)=-28138.011 | | E(HARM)=28.147 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=59.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24729.783 grad(E)=0.909 E(BOND)=685.632 E(ANGL)=183.591 | | E(DIHE)=566.746 E(IMPR)=28.651 E(VDW )=1853.122 E(ELEC)=-28137.485 | | E(HARM)=27.954 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=59.874 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24734.805 grad(E)=0.706 E(BOND)=683.629 E(ANGL)=185.931 | | E(DIHE)=567.182 E(IMPR)=29.316 E(VDW )=1851.558 E(ELEC)=-28144.318 | | E(HARM)=29.894 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=59.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24735.048 grad(E)=0.864 E(BOND)=683.797 E(ANGL)=186.812 | | E(DIHE)=567.305 E(IMPR)=29.509 E(VDW )=1851.157 E(ELEC)=-28146.186 | | E(HARM)=30.456 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=59.802 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24738.543 grad(E)=1.003 E(BOND)=681.323 E(ANGL)=188.919 | | E(DIHE)=567.744 E(IMPR)=30.118 E(VDW )=1850.476 E(ELEC)=-28151.598 | | E(HARM)=32.645 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=59.656 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24738.764 grad(E)=0.799 E(BOND)=681.217 E(ANGL)=188.321 | | E(DIHE)=567.656 E(IMPR)=29.991 E(VDW )=1850.595 E(ELEC)=-28150.535 | | E(HARM)=32.196 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=59.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24742.570 grad(E)=0.652 E(BOND)=680.181 E(ANGL)=188.436 | | E(DIHE)=567.979 E(IMPR)=30.215 E(VDW )=1850.791 E(ELEC)=-28155.525 | | E(HARM)=33.508 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=59.404 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24742.755 grad(E)=0.791 E(BOND)=680.390 E(ANGL)=188.687 | | E(DIHE)=568.071 E(IMPR)=30.285 E(VDW )=1850.863 E(ELEC)=-28156.895 | | E(HARM)=33.891 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=59.336 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24745.729 grad(E)=0.961 E(BOND)=680.982 E(ANGL)=188.678 | | E(DIHE)=568.455 E(IMPR)=30.467 E(VDW )=1851.503 E(ELEC)=-28162.800 | | E(HARM)=35.513 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=58.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24745.935 grad(E)=0.754 E(BOND)=680.312 E(ANGL)=188.519 | | E(DIHE)=568.375 E(IMPR)=30.422 E(VDW )=1851.357 E(ELEC)=-28161.600 | | E(HARM)=35.165 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=59.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24749.447 grad(E)=0.588 E(BOND)=679.455 E(ANGL)=188.922 | | E(DIHE)=568.598 E(IMPR)=30.704 E(VDW )=1851.628 E(ELEC)=-28166.179 | | E(HARM)=36.365 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=58.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24749.593 grad(E)=0.706 E(BOND)=679.681 E(ANGL)=189.182 | | E(DIHE)=568.655 E(IMPR)=30.782 E(VDW )=1851.714 E(ELEC)=-28167.315 | | E(HARM)=36.683 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=58.551 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24752.510 grad(E)=0.775 E(BOND)=681.439 E(ANGL)=190.617 | | E(DIHE)=568.960 E(IMPR)=31.150 E(VDW )=1851.512 E(ELEC)=-28174.775 | | E(HARM)=38.038 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=58.121 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24752.530 grad(E)=0.715 E(BOND)=681.151 E(ANGL)=190.457 | | E(DIHE)=568.936 E(IMPR)=31.119 E(VDW )=1851.522 E(ELEC)=-28174.207 | | E(HARM)=37.929 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=58.152 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24755.455 grad(E)=0.669 E(BOND)=680.921 E(ANGL)=189.517 | | E(DIHE)=569.304 E(IMPR)=31.400 E(VDW )=1851.053 E(ELEC)=-28177.008 | | E(HARM)=39.107 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=58.056 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24794.561 grad(E)=0.728 E(BOND)=680.921 E(ANGL)=189.517 | | E(DIHE)=569.304 E(IMPR)=31.400 E(VDW )=1851.053 E(ELEC)=-28177.008 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=58.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-24791.031 grad(E)=1.971 E(BOND)=683.752 E(ANGL)=195.726 | | E(DIHE)=569.454 E(IMPR)=32.488 E(VDW )=1848.917 E(ELEC)=-28183.660 | | E(HARM)=0.081 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=58.318 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24796.384 grad(E)=0.576 E(BOND)=679.972 E(ANGL)=191.251 | | E(DIHE)=569.354 E(IMPR)=31.786 E(VDW )=1850.256 E(ELEC)=-28179.431 | | E(HARM)=0.011 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=58.146 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24798.096 grad(E)=0.417 E(BOND)=678.719 E(ANGL)=192.515 | | E(DIHE)=569.458 E(IMPR)=32.352 E(VDW )=1849.476 E(ELEC)=-28180.981 | | E(HARM)=0.035 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=58.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24798.658 grad(E)=0.595 E(BOND)=678.121 E(ANGL)=194.077 | | E(DIHE)=569.563 E(IMPR)=32.922 E(VDW )=1848.725 E(ELEC)=-28182.516 | | E(HARM)=0.081 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=58.077 | | 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= 0.0007 ----------------------- | Etotal =-24801.013 grad(E)=0.637 E(BOND)=677.019 E(ANGL)=197.453 | | E(DIHE)=569.893 E(IMPR)=34.489 E(VDW )=1846.539 E(ELEC)=-28186.814 | | E(HARM)=0.247 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=57.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24801.016 grad(E)=0.661 E(BOND)=677.032 E(ANGL)=197.602 | | E(DIHE)=569.905 E(IMPR)=34.550 E(VDW )=1846.458 E(ELEC)=-28186.978 | | E(HARM)=0.255 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=57.705 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24803.610 grad(E)=0.571 E(BOND)=676.574 E(ANGL)=202.370 | | E(DIHE)=570.235 E(IMPR)=36.396 E(VDW )=1843.374 E(ELEC)=-28193.189 | | E(HARM)=0.570 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=57.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24803.654 grad(E)=0.629 E(BOND)=676.652 E(ANGL)=203.133 | | E(DIHE)=570.284 E(IMPR)=36.667 E(VDW )=1842.947 E(ELEC)=-28194.080 | | E(HARM)=0.628 E(CDIH)=2.550 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24806.336 grad(E)=0.592 E(BOND)=677.222 E(ANGL)=207.102 | | E(DIHE)=570.611 E(IMPR)=38.648 E(VDW )=1840.218 E(ELEC)=-28200.806 | | E(HARM)=1.149 E(CDIH)=2.131 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24806.351 grad(E)=0.637 E(BOND)=677.373 E(ANGL)=207.465 | | E(DIHE)=570.638 E(IMPR)=38.812 E(VDW )=1840.005 E(ELEC)=-28201.351 | | E(HARM)=1.200 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=57.375 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24808.670 grad(E)=0.695 E(BOND)=679.772 E(ANGL)=210.174 | | E(DIHE)=571.016 E(IMPR)=40.770 E(VDW )=1838.514 E(ELEC)=-28210.092 | | E(HARM)=1.947 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=56.728 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24808.706 grad(E)=0.617 E(BOND)=679.329 E(ANGL)=209.820 | | E(DIHE)=570.973 E(IMPR)=40.550 E(VDW )=1838.668 E(ELEC)=-28209.128 | | E(HARM)=1.852 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=56.797 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24811.177 grad(E)=0.595 E(BOND)=680.350 E(ANGL)=211.969 | | E(DIHE)=571.291 E(IMPR)=41.842 E(VDW )=1838.151 E(ELEC)=-28215.959 | | E(HARM)=2.599 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=56.554 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24811.215 grad(E)=0.671 E(BOND)=680.668 E(ANGL)=212.337 | | E(DIHE)=571.337 E(IMPR)=42.027 E(VDW )=1838.088 E(ELEC)=-28216.917 | | E(HARM)=2.718 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=56.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24813.607 grad(E)=0.662 E(BOND)=679.920 E(ANGL)=213.508 | | E(DIHE)=571.663 E(IMPR)=43.306 E(VDW )=1838.626 E(ELEC)=-28223.265 | | E(HARM)=3.759 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=56.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24813.613 grad(E)=0.632 E(BOND)=679.881 E(ANGL)=213.433 | | E(DIHE)=571.648 E(IMPR)=43.247 E(VDW )=1838.598 E(ELEC)=-28222.978 | | E(HARM)=3.707 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=56.528 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24816.167 grad(E)=0.579 E(BOND)=678.756 E(ANGL)=213.860 | | E(DIHE)=571.962 E(IMPR)=43.989 E(VDW )=1839.427 E(ELEC)=-28227.667 | | E(HARM)=4.703 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24816.271 grad(E)=0.703 E(BOND)=678.798 E(ANGL)=214.080 | | E(DIHE)=572.042 E(IMPR)=44.177 E(VDW )=1839.648 E(ELEC)=-28228.826 | | E(HARM)=4.976 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=56.437 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24818.878 grad(E)=0.624 E(BOND)=677.094 E(ANGL)=213.945 | | E(DIHE)=572.440 E(IMPR)=44.812 E(VDW )=1840.404 E(ELEC)=-28233.078 | | E(HARM)=6.440 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=56.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24818.878 grad(E)=0.620 E(BOND)=677.096 E(ANGL)=213.942 | | E(DIHE)=572.438 E(IMPR)=44.808 E(VDW )=1840.399 E(ELEC)=-28233.052 | | E(HARM)=6.430 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=56.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24821.683 grad(E)=0.557 E(BOND)=676.569 E(ANGL)=213.902 | | E(DIHE)=572.735 E(IMPR)=44.980 E(VDW )=1840.606 E(ELEC)=-28237.229 | | E(HARM)=7.650 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=56.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24822.120 grad(E)=0.799 E(BOND)=676.988 E(ANGL)=214.125 | | E(DIHE)=572.913 E(IMPR)=45.095 E(VDW )=1840.763 E(ELEC)=-28239.665 | | E(HARM)=8.434 E(CDIH)=2.495 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24825.391 grad(E)=0.652 E(BOND)=677.997 E(ANGL)=215.270 | | E(DIHE)=573.490 E(IMPR)=45.279 E(VDW )=1840.735 E(ELEC)=-28247.754 | | E(HARM)=10.783 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=56.666 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24825.393 grad(E)=0.666 E(BOND)=678.062 E(ANGL)=215.312 | | E(DIHE)=573.504 E(IMPR)=45.285 E(VDW )=1840.736 E(ELEC)=-28247.942 | | E(HARM)=10.842 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=56.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24827.801 grad(E)=0.606 E(BOND)=679.099 E(ANGL)=215.684 | | E(DIHE)=573.935 E(IMPR)=45.465 E(VDW )=1840.276 E(ELEC)=-28253.422 | | E(HARM)=12.600 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=56.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24827.805 grad(E)=0.633 E(BOND)=679.212 E(ANGL)=215.722 | | E(DIHE)=573.956 E(IMPR)=45.475 E(VDW )=1840.257 E(ELEC)=-28253.678 | | E(HARM)=12.687 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=56.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24829.766 grad(E)=0.589 E(BOND)=679.941 E(ANGL)=217.717 | | E(DIHE)=574.372 E(IMPR)=45.636 E(VDW )=1839.116 E(ELEC)=-28259.656 | | E(HARM)=14.406 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=56.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24829.787 grad(E)=0.532 E(BOND)=679.753 E(ANGL)=217.488 | | E(DIHE)=574.333 E(IMPR)=45.619 E(VDW )=1839.217 E(ELEC)=-28259.103 | | E(HARM)=14.240 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=56.638 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24831.024 grad(E)=0.500 E(BOND)=678.953 E(ANGL)=219.026 | | E(DIHE)=574.567 E(IMPR)=45.732 E(VDW )=1838.166 E(ELEC)=-28261.779 | | E(HARM)=15.278 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=56.890 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24831.040 grad(E)=0.448 E(BOND)=678.939 E(ANGL)=218.846 | | E(DIHE)=574.543 E(IMPR)=45.720 E(VDW )=1838.269 E(ELEC)=-28261.510 | | E(HARM)=15.170 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=56.864 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24832.190 grad(E)=0.332 E(BOND)=677.736 E(ANGL)=219.927 | | E(DIHE)=574.692 E(IMPR)=45.859 E(VDW )=1837.495 E(ELEC)=-28262.782 | | E(HARM)=15.769 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=56.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24832.295 grad(E)=0.429 E(BOND)=677.458 E(ANGL)=220.443 | | E(DIHE)=574.754 E(IMPR)=45.919 E(VDW )=1837.188 E(ELEC)=-28263.302 | | E(HARM)=16.024 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=57.027 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24833.247 grad(E)=0.517 E(BOND)=676.820 E(ANGL)=222.381 | | E(DIHE)=574.983 E(IMPR)=46.117 E(VDW )=1836.018 E(ELEC)=-28265.413 | | E(HARM)=16.735 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=57.079 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24833.276 grad(E)=0.441 E(BOND)=676.806 E(ANGL)=222.069 | | E(DIHE)=574.949 E(IMPR)=46.086 E(VDW )=1836.184 E(ELEC)=-28265.106 | | E(HARM)=16.628 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=57.071 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24834.428 grad(E)=0.379 E(BOND)=675.819 E(ANGL)=222.665 | | E(DIHE)=575.088 E(IMPR)=46.350 E(VDW )=1835.271 E(ELEC)=-28266.013 | | E(HARM)=17.148 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=57.132 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24834.463 grad(E)=0.446 E(BOND)=675.713 E(ANGL)=222.834 | | E(DIHE)=575.117 E(IMPR)=46.407 E(VDW )=1835.091 E(ELEC)=-28266.200 | | E(HARM)=17.260 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=57.146 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24835.441 grad(E)=0.475 E(BOND)=676.322 E(ANGL)=222.841 | | E(DIHE)=575.308 E(IMPR)=46.767 E(VDW )=1834.279 E(ELEC)=-28267.998 | | E(HARM)=17.811 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=57.187 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24835.473 grad(E)=0.398 E(BOND)=676.131 E(ANGL)=222.800 | | E(DIHE)=575.279 E(IMPR)=46.710 E(VDW )=1834.395 E(ELEC)=-28267.727 | | E(HARM)=17.723 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=57.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24836.252 grad(E)=0.354 E(BOND)=677.795 E(ANGL)=221.810 | | E(DIHE)=575.398 E(IMPR)=46.965 E(VDW )=1834.081 E(ELEC)=-28269.605 | | E(HARM)=18.030 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=57.092 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77038 -19.90049 -18.82327 velocity [A/ps] : 0.01963 -0.01242 0.01643 ang. mom. [amu A/ps] : -3162.44901-188911.15310 -65170.33576 kin. ener. [Kcal/mol] : 0.28804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77038 -19.90049 -18.82327 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23081.897 E(kin)=1772.384 temperature=99.833 | | Etotal =-24854.281 grad(E)=0.389 E(BOND)=677.795 E(ANGL)=221.810 | | E(DIHE)=575.398 E(IMPR)=46.965 E(VDW )=1834.081 E(ELEC)=-28269.605 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=57.092 | | 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 822865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20980.333 E(kin)=1451.462 temperature=81.756 | | Etotal =-22431.795 grad(E)=16.742 E(BOND)=1350.255 E(ANGL)=661.000 | | E(DIHE)=590.867 E(IMPR)=71.154 E(VDW )=1848.161 E(ELEC)=-27461.436 | | E(HARM)=439.530 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=61.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21855.423 E(kin)=1432.152 temperature=80.668 | | Etotal =-23287.576 grad(E)=13.052 E(BOND)=1034.225 E(ANGL)=521.101 | | E(DIHE)=581.566 E(IMPR)=59.808 E(VDW )=1908.947 E(ELEC)=-27817.000 | | E(HARM)=357.270 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=61.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=674.375 E(kin)=185.795 temperature=10.465 | | Etotal =588.572 grad(E)=2.573 E(BOND)=112.682 E(ANGL)=109.197 | | E(DIHE)=4.492 E(IMPR)=5.995 E(VDW )=46.392 E(ELEC)=301.677 | | E(HARM)=145.757 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21314.448 E(kin)=1819.551 temperature=102.489 | | Etotal =-23134.000 grad(E)=15.415 E(BOND)=1031.468 E(ANGL)=637.670 | | E(DIHE)=607.438 E(IMPR)=71.877 E(VDW )=1935.437 E(ELEC)=-27874.836 | | E(HARM)=386.862 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=64.658 | | 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)=-21067.412 E(kin)=1844.614 temperature=103.901 | | Etotal =-22912.026 grad(E)=14.865 E(BOND)=1108.045 E(ANGL)=610.425 | | E(DIHE)=601.778 E(IMPR)=74.425 E(VDW )=1871.704 E(ELEC)=-27670.826 | | E(HARM)=424.848 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=62.109 | | 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)=155.348 E(kin)=158.256 temperature=8.914 | | Etotal =231.076 grad(E)=1.860 E(BOND)=108.788 E(ANGL)=82.536 | | E(DIHE)=5.209 E(IMPR)=1.913 E(VDW )=33.505 E(ELEC)=152.240 | | E(HARM)=29.308 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21461.418 E(kin)=1638.383 temperature=92.285 | | Etotal =-23099.801 grad(E)=13.959 E(BOND)=1071.135 E(ANGL)=565.763 | | E(DIHE)=591.672 E(IMPR)=67.116 E(VDW )=1890.326 E(ELEC)=-27743.913 | | E(HARM)=391.059 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=62.053 | | 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 100 steps ----------------------- | E(kin)+E(total)=628.250 E(kin)=268.912 temperature=15.147 | | Etotal =484.939 grad(E)=2.421 E(BOND)=116.741 E(ANGL)=106.596 | | E(DIHE)=11.216 E(IMPR)=8.557 E(VDW )=44.544 E(ELEC)=249.870 | | E(HARM)=110.425 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21186.701 E(kin)=1808.977 temperature=101.894 | | Etotal =-22995.678 grad(E)=14.216 E(BOND)=1072.130 E(ANGL)=573.516 | | E(DIHE)=612.914 E(IMPR)=68.329 E(VDW )=1899.664 E(ELEC)=-27698.193 | | E(HARM)=407.968 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=61.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21253.082 E(kin)=1754.117 temperature=98.804 | | Etotal =-23007.199 grad(E)=14.476 E(BOND)=1095.049 E(ANGL)=587.330 | | E(DIHE)=612.310 E(IMPR)=67.205 E(VDW )=1917.573 E(ELEC)=-27764.882 | | E(HARM)=411.305 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=61.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.093 E(kin)=111.565 temperature=6.284 | | Etotal =117.713 grad(E)=1.410 E(BOND)=87.618 E(ANGL)=51.940 | | E(DIHE)=1.652 E(IMPR)=1.561 E(VDW )=10.157 E(ELEC)=53.768 | | E(HARM)=17.553 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=1.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21391.972 E(kin)=1676.961 temperature=94.458 | | Etotal =-23068.933 grad(E)=14.131 E(BOND)=1079.106 E(ANGL)=572.952 | | E(DIHE)=598.551 E(IMPR)=67.146 E(VDW )=1899.408 E(ELEC)=-27750.903 | | E(HARM)=397.808 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=61.994 | | 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 150 steps ----------------------- | E(kin)+E(total)=523.213 E(kin)=235.233 temperature=13.250 | | Etotal =404.106 grad(E)=2.152 E(BOND)=108.497 E(ANGL)=92.616 | | E(DIHE)=13.395 E(IMPR)=7.045 E(VDW )=39.014 E(ELEC)=206.603 | | E(HARM)=91.230 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=1.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21291.131 E(kin)=1784.155 temperature=100.496 | | Etotal =-23075.286 grad(E)=14.139 E(BOND)=1075.801 E(ANGL)=583.579 | | E(DIHE)=598.047 E(IMPR)=61.546 E(VDW )=1884.291 E(ELEC)=-27737.142 | | E(HARM)=394.258 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=60.305 | | 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)=-21226.807 E(kin)=1794.177 temperature=101.060 | | Etotal =-23020.984 grad(E)=14.519 E(BOND)=1075.759 E(ANGL)=585.564 | | E(DIHE)=603.243 E(IMPR)=69.231 E(VDW )=1885.678 E(ELEC)=-27723.247 | | E(HARM)=413.954 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=63.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.648 E(kin)=80.032 temperature=4.508 | | Etotal =81.403 grad(E)=0.812 E(BOND)=77.435 E(ANGL)=29.633 | | E(DIHE)=5.076 E(IMPR)=3.644 E(VDW )=20.242 E(ELEC)=48.496 | | E(HARM)=7.073 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21350.681 E(kin)=1706.265 temperature=96.108 | | Etotal =-23056.946 grad(E)=14.228 E(BOND)=1078.269 E(ANGL)=576.105 | | E(DIHE)=599.724 E(IMPR)=67.667 E(VDW )=1895.975 E(ELEC)=-27743.989 | | E(HARM)=401.844 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=62.394 | | 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 200 steps ----------------------- | E(kin)+E(total)=458.934 E(kin)=213.725 temperature=12.038 | | Etotal =352.936 grad(E)=1.915 E(BOND)=101.636 E(ANGL)=81.748 | | E(DIHE)=12.047 E(IMPR)=6.431 E(VDW )=35.768 E(ELEC)=180.955 | | E(HARM)=79.395 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77189 -19.90180 -18.82197 velocity [A/ps] : -0.02925 0.00814 0.00687 ang. mom. [amu A/ps] :-111572.77601 49748.83058 -43784.58328 kin. ener. [Kcal/mol] : 0.34487 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77189 -19.90180 -18.82197 velocity [A/ps] : -0.02085 0.00326 -0.04595 ang. mom. [amu A/ps] :-126523.74105-124122.29726 39170.43028 kin. ener. [Kcal/mol] : 0.90985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77189 -19.90180 -18.82197 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19936.768 E(kin)=3532.775 temperature=198.990 | | Etotal =-23469.544 grad(E)=13.783 E(BOND)=1075.801 E(ANGL)=583.579 | | E(DIHE)=598.047 E(IMPR)=61.546 E(VDW )=1884.291 E(ELEC)=-27737.142 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=60.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17320.064 E(kin)=3326.520 temperature=187.372 | | Etotal =-20646.584 grad(E)=22.446 E(BOND)=1869.806 E(ANGL)=1050.770 | | E(DIHE)=614.525 E(IMPR)=88.783 E(VDW )=1855.792 E(ELEC)=-27029.281 | | E(HARM)=824.279 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=69.101 | | 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)=-18361.883 E(kin)=3120.778 temperature=175.783 | | Etotal =-21482.661 grad(E)=20.230 E(BOND)=1543.834 E(ANGL)=909.432 | | E(DIHE)=603.844 E(IMPR)=72.448 E(VDW )=1911.206 E(ELEC)=-27298.793 | | E(HARM)=702.094 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=65.313 | | 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)=857.119 E(kin)=234.403 temperature=13.203 | | Etotal =722.166 grad(E)=1.858 E(BOND)=137.430 E(ANGL)=115.857 | | E(DIHE)=5.433 E(IMPR)=9.024 E(VDW )=53.000 E(ELEC)=296.593 | | E(HARM)=277.499 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=2.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17600.455 E(kin)=3599.187 temperature=202.730 | | Etotal =-21199.642 grad(E)=22.138 E(BOND)=1601.843 E(ANGL)=1056.824 | | E(DIHE)=619.703 E(IMPR)=84.995 E(VDW )=2044.855 E(ELEC)=-27444.675 | | E(HARM)=755.273 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=74.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17385.910 E(kin)=3605.979 temperature=203.113 | | Etotal =-20991.889 grad(E)=21.813 E(BOND)=1665.598 E(ANGL)=1017.845 | | E(DIHE)=619.435 E(IMPR)=87.107 E(VDW )=1930.147 E(ELEC)=-27169.348 | | E(HARM)=781.682 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=66.799 | | 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)=124.841 E(kin)=123.216 temperature=6.940 | | Etotal =188.420 grad(E)=0.997 E(BOND)=102.855 E(ANGL)=68.837 | | E(DIHE)=3.000 E(IMPR)=2.254 E(VDW )=70.652 E(ELEC)=187.661 | | E(HARM)=26.065 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=4.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17873.896 E(kin)=3363.379 temperature=189.448 | | Etotal =-21237.275 grad(E)=21.022 E(BOND)=1604.716 E(ANGL)=963.639 | | E(DIHE)=611.640 E(IMPR)=79.777 E(VDW )=1920.676 E(ELEC)=-27234.070 | | E(HARM)=741.888 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=66.056 | | 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)=783.103 E(kin)=306.461 temperature=17.262 | | Etotal =582.003 grad(E)=1.688 E(BOND)=135.792 E(ANGL)=109.631 | | E(DIHE)=8.946 E(IMPR)=9.848 E(VDW )=63.167 E(ELEC)=256.478 | | E(HARM)=201.063 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=3.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17472.605 E(kin)=3482.212 temperature=196.142 | | Etotal =-20954.817 grad(E)=21.772 E(BOND)=1626.668 E(ANGL)=995.514 | | E(DIHE)=614.970 E(IMPR)=84.223 E(VDW )=1944.699 E(ELEC)=-27089.893 | | E(HARM)=789.851 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=70.562 | | 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)=-17566.545 E(kin)=3525.669 temperature=198.589 | | Etotal =-21092.214 grad(E)=21.523 E(BOND)=1644.082 E(ANGL)=1005.313 | | E(DIHE)=619.874 E(IMPR)=81.569 E(VDW )=1974.065 E(ELEC)=-27279.468 | | E(HARM)=785.039 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=69.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.124 E(kin)=106.436 temperature=5.995 | | Etotal =120.732 grad(E)=1.007 E(BOND)=97.631 E(ANGL)=57.037 | | E(DIHE)=3.085 E(IMPR)=2.481 E(VDW )=32.680 E(ELEC)=89.056 | | E(HARM)=11.296 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=6.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17771.446 E(kin)=3417.476 temperature=192.495 | | Etotal =-21188.921 grad(E)=21.189 E(BOND)=1617.838 E(ANGL)=977.530 | | E(DIHE)=614.384 E(IMPR)=80.374 E(VDW )=1938.473 E(ELEC)=-27249.203 | | E(HARM)=756.272 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=67.049 | | 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 150 steps ----------------------- | E(kin)+E(total)=656.275 E(kin)=268.778 temperature=15.139 | | Etotal =485.132 grad(E)=1.514 E(BOND)=125.756 E(ANGL)=97.381 | | E(DIHE)=8.461 E(IMPR)=8.211 E(VDW )=60.411 E(ELEC)=216.693 | | E(HARM)=165.551 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=5.168 | | 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 823243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17628.315 E(kin)=3772.415 temperature=212.488 | | Etotal =-21400.730 grad(E)=20.209 E(BOND)=1511.877 E(ANGL)=908.382 | | E(DIHE)=607.386 E(IMPR)=75.531 E(VDW )=1953.954 E(ELEC)=-27285.064 | | E(HARM)=745.978 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=71.336 | | 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)=-17497.439 E(kin)=3584.533 temperature=201.905 | | Etotal =-21081.972 grad(E)=21.594 E(BOND)=1643.629 E(ANGL)=992.589 | | E(DIHE)=608.007 E(IMPR)=83.590 E(VDW )=1952.699 E(ELEC)=-27222.116 | | E(HARM)=785.201 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=66.815 | | 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)=51.890 E(kin)=84.993 temperature=4.787 | | Etotal =113.507 grad(E)=0.757 E(BOND)=95.225 E(ANGL)=40.131 | | E(DIHE)=4.251 E(IMPR)=2.687 E(VDW )=10.495 E(ELEC)=86.375 | | E(HARM)=11.440 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=4.034 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17702.944 E(kin)=3459.240 temperature=194.848 | | Etotal =-21162.184 grad(E)=21.290 E(BOND)=1624.286 E(ANGL)=981.295 | | E(DIHE)=612.790 E(IMPR)=81.178 E(VDW )=1942.029 E(ELEC)=-27242.431 | | E(HARM)=763.504 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=66.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=581.183 E(kin)=247.426 temperature=13.937 | | Etotal =426.474 grad(E)=1.376 E(BOND)=119.385 E(ANGL)=86.934 | | E(DIHE)=8.114 E(IMPR)=7.369 E(VDW )=52.939 E(ELEC)=192.924 | | E(HARM)=144.031 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.910 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77107 -19.90106 -18.82127 velocity [A/ps] : 0.01463 0.01074 0.02114 ang. mom. [amu A/ps] :-110645.39681 69293.53223 -28867.63495 kin. ener. [Kcal/mol] : 0.27624 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77107 -19.90106 -18.82127 velocity [A/ps] : -0.03162 -0.03585 0.03073 ang. mom. [amu A/ps] : -39186.89869 -23171.50694 131662.47747 kin. ener. [Kcal/mol] : 1.14916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77107 -19.90106 -18.82127 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16764.437 E(kin)=5382.271 temperature=303.166 | | Etotal =-22146.708 grad(E)=19.780 E(BOND)=1511.877 E(ANGL)=908.382 | | E(DIHE)=607.386 E(IMPR)=75.531 E(VDW )=1953.954 E(ELEC)=-27285.064 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=71.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13459.153 E(kin)=5022.067 temperature=282.877 | | Etotal =-18481.220 grad(E)=27.970 E(BOND)=2462.038 E(ANGL)=1439.538 | | E(DIHE)=625.650 E(IMPR)=96.081 E(VDW )=1870.233 E(ELEC)=-26314.003 | | E(HARM)=1244.244 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=86.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14849.768 E(kin)=4778.588 temperature=269.162 | | Etotal =-19628.356 grad(E)=25.351 E(BOND)=2057.674 E(ANGL)=1299.495 | | E(DIHE)=611.942 E(IMPR)=84.090 E(VDW )=1963.109 E(ELEC)=-26755.115 | | E(HARM)=1022.986 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=76.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1089.855 E(kin)=265.665 temperature=14.964 | | Etotal =952.470 grad(E)=1.673 E(BOND)=164.455 E(ANGL)=131.912 | | E(DIHE)=5.019 E(IMPR)=6.166 E(VDW )=87.302 E(ELEC)=385.507 | | E(HARM)=407.928 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=6.008 | | 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 822072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13816.779 E(kin)=5380.972 temperature=303.092 | | Etotal =-19197.751 grad(E)=27.293 E(BOND)=2184.403 E(ANGL)=1466.438 | | E(DIHE)=632.289 E(IMPR)=104.635 E(VDW )=2041.149 E(ELEC)=-26844.168 | | E(HARM)=1133.717 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=72.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13527.356 E(kin)=5395.739 temperature=303.924 | | Etotal =-18923.095 grad(E)=27.053 E(BOND)=2250.908 E(ANGL)=1435.812 | | E(DIHE)=632.617 E(IMPR)=102.464 E(VDW )=1954.462 E(ELEC)=-26551.093 | | E(HARM)=1169.341 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=73.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.025 E(kin)=141.757 temperature=7.985 | | Etotal =234.759 grad(E)=0.872 E(BOND)=100.482 E(ANGL)=66.853 | | E(DIHE)=4.547 E(IMPR)=3.611 E(VDW )=47.440 E(ELEC)=193.755 | | E(HARM)=29.847 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14188.562 E(kin)=5087.163 temperature=286.543 | | Etotal =-19275.725 grad(E)=26.202 E(BOND)=2154.291 E(ANGL)=1367.653 | | E(DIHE)=622.279 E(IMPR)=93.277 E(VDW )=1958.785 E(ELEC)=-26653.104 | | E(HARM)=1096.164 E(CDIH)=10.209 E(NCS )=0.000 E(NOE )=74.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1021.631 E(kin)=374.907 temperature=21.117 | | Etotal =778.141 grad(E)=1.582 E(BOND)=167.050 E(ANGL)=124.823 | | E(DIHE)=11.393 E(IMPR)=10.485 E(VDW )=70.391 E(ELEC)=321.690 | | E(HARM)=298.334 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13698.164 E(kin)=5279.999 temperature=297.405 | | Etotal =-18978.163 grad(E)=26.906 E(BOND)=2176.135 E(ANGL)=1450.197 | | E(DIHE)=636.648 E(IMPR)=94.815 E(VDW )=1966.419 E(ELEC)=-26516.853 | | E(HARM)=1133.727 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=70.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13795.071 E(kin)=5302.648 temperature=298.681 | | Etotal =-19097.718 grad(E)=26.700 E(BOND)=2206.520 E(ANGL)=1405.285 | | E(DIHE)=635.386 E(IMPR)=94.225 E(VDW )=2010.171 E(ELEC)=-26667.803 | | E(HARM)=1136.712 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=70.088 | | 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)=62.222 E(kin)=102.827 temperature=5.792 | | Etotal =123.527 grad(E)=0.799 E(BOND)=89.325 E(ANGL)=59.953 | | E(DIHE)=1.920 E(IMPR)=5.041 E(VDW )=24.075 E(ELEC)=80.496 | | E(HARM)=16.134 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14057.398 E(kin)=5158.991 temperature=290.589 | | Etotal =-19216.390 grad(E)=26.368 E(BOND)=2171.701 E(ANGL)=1380.197 | | E(DIHE)=626.648 E(IMPR)=93.593 E(VDW )=1975.914 E(ELEC)=-26658.004 | | E(HARM)=1109.680 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=73.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=855.288 E(kin)=327.943 temperature=18.472 | | Etotal =644.823 grad(E)=1.392 E(BOND)=147.884 E(ANGL)=109.087 | | E(DIHE)=11.222 E(IMPR)=9.053 E(VDW )=63.900 E(ELEC)=266.829 | | E(HARM)=244.515 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=6.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13822.691 E(kin)=5547.859 temperature=312.493 | | Etotal =-19370.549 grad(E)=25.489 E(BOND)=2114.026 E(ANGL)=1340.617 | | E(DIHE)=623.475 E(IMPR)=103.002 E(VDW )=2020.448 E(ELEC)=-26761.631 | | E(HARM)=1111.250 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=66.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13742.011 E(kin)=5353.072 temperature=301.521 | | Etotal =-19095.083 grad(E)=26.741 E(BOND)=2199.728 E(ANGL)=1417.630 | | E(DIHE)=632.351 E(IMPR)=98.293 E(VDW )=1990.978 E(ELEC)=-26662.467 | | E(HARM)=1143.341 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=73.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.377 E(kin)=84.522 temperature=4.761 | | Etotal =100.358 grad(E)=0.741 E(BOND)=83.139 E(ANGL)=48.042 | | E(DIHE)=5.228 E(IMPR)=4.810 E(VDW )=26.198 E(ELEC)=98.989 | | E(HARM)=11.840 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=3.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13978.551 E(kin)=5207.512 temperature=293.322 | | Etotal =-19186.063 grad(E)=26.461 E(BOND)=2178.708 E(ANGL)=1389.555 | | E(DIHE)=628.074 E(IMPR)=94.768 E(VDW )=1979.680 E(ELEC)=-26659.120 | | E(HARM)=1118.095 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=73.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=753.527 E(kin)=299.180 temperature=16.852 | | Etotal =563.138 grad(E)=1.271 E(BOND)=135.195 E(ANGL)=98.817 | | E(DIHE)=10.363 E(IMPR)=8.450 E(VDW )=57.241 E(ELEC)=236.329 | | E(HARM)=212.340 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=5.778 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77328 -19.89987 -18.82233 velocity [A/ps] : 0.01793 -0.00591 -0.05052 ang. mom. [amu A/ps] : 64882.35223 -11039.99512 155780.76766 kin. ener. [Kcal/mol] : 1.03517 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77328 -19.89987 -18.82233 velocity [A/ps] : 0.03563 -0.02455 0.01591 ang. mom. [amu A/ps] : 300679.84792 150500.77419 -71391.91610 kin. ener. [Kcal/mol] : 0.75631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77328 -19.89987 -18.82233 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13380.581 E(kin)=7101.218 temperature=399.988 | | Etotal =-20481.799 grad(E)=25.004 E(BOND)=2114.026 E(ANGL)=1340.617 | | E(DIHE)=623.475 E(IMPR)=103.002 E(VDW )=2020.448 E(ELEC)=-26761.631 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=66.723 | | 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 821632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9633.130 E(kin)=6881.590 temperature=387.617 | | Etotal =-16514.720 grad(E)=31.904 E(BOND)=3014.324 E(ANGL)=1869.927 | | E(DIHE)=631.601 E(IMPR)=120.822 E(VDW )=1821.807 E(ELEC)=-25736.742 | | E(HARM)=1669.362 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=80.931 | | 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)=-11228.744 E(kin)=6483.005 temperature=365.166 | | Etotal =-17711.749 grad(E)=29.723 E(BOND)=2608.200 E(ANGL)=1691.844 | | E(DIHE)=628.083 E(IMPR)=109.799 E(VDW )=1977.754 E(ELEC)=-26191.003 | | E(HARM)=1367.307 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=83.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1248.585 E(kin)=296.566 temperature=16.705 | | Etotal =1102.595 grad(E)=1.556 E(BOND)=182.738 E(ANGL)=136.487 | | E(DIHE)=4.000 E(IMPR)=8.744 E(VDW )=133.613 E(ELEC)=392.269 | | E(HARM)=578.245 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9980.815 E(kin)=7236.173 temperature=407.590 | | Etotal =-17216.988 grad(E)=31.208 E(BOND)=2757.794 E(ANGL)=1861.083 | | E(DIHE)=641.236 E(IMPR)=112.578 E(VDW )=2028.989 E(ELEC)=-26163.568 | | E(HARM)=1464.392 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=72.416 | | 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)=-9714.839 E(kin)=7169.103 temperature=403.812 | | Etotal =-16883.942 grad(E)=31.420 E(BOND)=2833.189 E(ANGL)=1840.491 | | E(DIHE)=637.665 E(IMPR)=114.670 E(VDW )=1949.038 E(ELEC)=-25888.500 | | E(HARM)=1538.709 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=78.677 | | 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)=141.990 E(kin)=103.458 temperature=5.827 | | Etotal =200.712 grad(E)=0.460 E(BOND)=104.774 E(ANGL)=54.124 | | E(DIHE)=4.452 E(IMPR)=4.206 E(VDW )=56.933 E(ELEC)=177.827 | | E(HARM)=40.329 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10471.792 E(kin)=6826.054 temperature=384.489 | | Etotal =-17297.846 grad(E)=30.571 E(BOND)=2720.695 E(ANGL)=1766.168 | | E(DIHE)=632.874 E(IMPR)=112.235 E(VDW )=1963.396 E(ELEC)=-26039.751 | | E(HARM)=1453.008 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=81.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1167.279 E(kin)=408.669 temperature=23.019 | | Etotal =894.045 grad(E)=1.427 E(BOND)=186.656 E(ANGL)=127.684 | | E(DIHE)=6.392 E(IMPR)=7.280 E(VDW )=103.697 E(ELEC)=340.038 | | E(HARM)=418.738 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=8.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 820480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9839.903 E(kin)=6924.962 temperature=390.060 | | Etotal =-16764.865 grad(E)=31.851 E(BOND)=2846.478 E(ANGL)=1883.475 | | E(DIHE)=653.619 E(IMPR)=109.277 E(VDW )=2038.321 E(ELEC)=-25946.671 | | E(HARM)=1567.400 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=76.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9986.732 E(kin)=7069.773 temperature=398.217 | | Etotal =-17056.505 grad(E)=31.113 E(BOND)=2778.045 E(ANGL)=1790.141 | | E(DIHE)=649.584 E(IMPR)=108.106 E(VDW )=2007.966 E(ELEC)=-26023.084 | | E(HARM)=1536.975 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=81.596 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.907 E(kin)=101.106 temperature=5.695 | | Etotal =138.346 grad(E)=0.480 E(BOND)=109.866 E(ANGL)=48.937 | | E(DIHE)=4.271 E(IMPR)=3.439 E(VDW )=38.190 E(ELEC)=53.576 | | E(HARM)=47.128 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=8.646 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10310.105 E(kin)=6907.294 temperature=389.065 | | Etotal =-17217.399 grad(E)=30.752 E(BOND)=2739.811 E(ANGL)=1774.159 | | E(DIHE)=638.444 E(IMPR)=110.859 E(VDW )=1978.252 E(ELEC)=-26034.195 | | E(HARM)=1480.997 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=81.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=981.079 E(kin)=357.697 temperature=20.148 | | Etotal =743.102 grad(E)=1.225 E(BOND)=167.276 E(ANGL)=108.604 | | E(DIHE)=9.766 E(IMPR)=6.562 E(VDW )=89.979 E(ELEC)=279.468 | | E(HARM)=345.256 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10065.695 E(kin)=7420.314 temperature=417.962 | | Etotal =-17486.009 grad(E)=29.926 E(BOND)=2620.081 E(ANGL)=1711.937 | | E(DIHE)=644.981 E(IMPR)=119.843 E(VDW )=1964.578 E(ELEC)=-26104.405 | | E(HARM)=1443.760 E(CDIH)=23.605 E(NCS )=0.000 E(NOE )=89.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9888.317 E(kin)=7149.589 temperature=402.713 | | Etotal =-17037.906 grad(E)=31.221 E(BOND)=2801.920 E(ANGL)=1803.814 | | E(DIHE)=647.140 E(IMPR)=109.240 E(VDW )=2004.024 E(ELEC)=-26014.388 | | E(HARM)=1515.146 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=80.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=88.392 E(kin)=95.774 temperature=5.395 | | Etotal =148.667 grad(E)=0.444 E(BOND)=103.896 E(ANGL)=35.855 | | E(DIHE)=5.225 E(IMPR)=4.965 E(VDW )=17.203 E(ELEC)=82.008 | | E(HARM)=31.529 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=7.932 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10204.658 E(kin)=6967.868 temperature=392.477 | | Etotal =-17172.526 grad(E)=30.869 E(BOND)=2755.339 E(ANGL)=1781.573 | | E(DIHE)=640.618 E(IMPR)=110.454 E(VDW )=1984.695 E(ELEC)=-26029.243 | | E(HARM)=1489.534 E(CDIH)=13.446 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=870.171 E(kin)=330.547 temperature=18.619 | | Etotal =652.470 grad(E)=1.102 E(BOND)=156.230 E(ANGL)=96.604 | | E(DIHE)=9.619 E(IMPR)=6.241 E(VDW )=79.188 E(ELEC)=245.625 | | E(HARM)=299.780 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77155 -19.89667 -18.81821 velocity [A/ps] : -0.03238 -0.02445 -0.02061 ang. mom. [amu A/ps] : -23769.93097-118982.76579 -91307.59484 kin. ener. [Kcal/mol] : 0.73703 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77155 -19.89667 -18.81821 velocity [A/ps] : -0.06318 0.04474 0.05032 ang. mom. [amu A/ps] : 303612.08853-100247.07411-314699.21733 kin. ener. [Kcal/mol] : 3.03384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77155 -19.89667 -18.81821 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10038.014 E(kin)=8891.755 temperature=500.843 | | Etotal =-18929.769 grad(E)=29.353 E(BOND)=2620.081 E(ANGL)=1711.937 | | E(DIHE)=644.981 E(IMPR)=119.843 E(VDW )=1964.578 E(ELEC)=-26104.405 | | E(HARM)=0.000 E(CDIH)=23.605 E(NCS )=0.000 E(NOE )=89.610 | | 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 820657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5653.910 E(kin)=8645.873 temperature=486.994 | | Etotal =-14299.784 grad(E)=35.778 E(BOND)=3561.509 E(ANGL)=2311.083 | | E(DIHE)=651.966 E(IMPR)=142.779 E(VDW )=1771.485 E(ELEC)=-25048.600 | | E(HARM)=2222.859 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=73.093 | | 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)=-7604.398 E(kin)=8152.804 temperature=459.221 | | Etotal =-15757.202 grad(E)=33.763 E(BOND)=3114.771 E(ANGL)=2088.102 | | E(DIHE)=649.861 E(IMPR)=127.539 E(VDW )=1936.723 E(ELEC)=-25460.861 | | E(HARM)=1684.916 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=86.654 | | 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)=1467.228 E(kin)=326.445 temperature=18.388 | | Etotal =1337.075 grad(E)=1.640 E(BOND)=210.365 E(ANGL)=152.165 | | E(DIHE)=4.620 E(IMPR)=8.483 E(VDW )=159.147 E(ELEC)=429.530 | | E(HARM)=740.985 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=8.146 | | 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 818647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6200.397 E(kin)=8855.507 temperature=498.802 | | Etotal =-15055.905 grad(E)=35.560 E(BOND)=3250.857 E(ANGL)=2382.891 | | E(DIHE)=655.892 E(IMPR)=133.687 E(VDW )=1948.565 E(ELEC)=-25306.072 | | E(HARM)=1787.944 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=79.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5822.715 E(kin)=8974.088 temperature=505.481 | | Etotal =-14796.803 grad(E)=35.535 E(BOND)=3354.119 E(ANGL)=2289.855 | | E(DIHE)=655.735 E(IMPR)=137.610 E(VDW )=1859.724 E(ELEC)=-25086.753 | | E(HARM)=1888.122 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=88.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.218 E(kin)=133.039 temperature=7.494 | | Etotal =286.347 grad(E)=0.692 E(BOND)=115.645 E(ANGL)=76.193 | | E(DIHE)=2.673 E(IMPR)=2.249 E(VDW )=49.323 E(ELEC)=153.278 | | E(HARM)=141.122 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=11.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6713.557 E(kin)=8563.446 temperature=482.351 | | Etotal =-15277.003 grad(E)=34.649 E(BOND)=3234.445 E(ANGL)=2188.979 | | E(DIHE)=652.798 E(IMPR)=132.574 E(VDW )=1898.223 E(ELEC)=-25273.807 | | E(HARM)=1786.519 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=87.666 | | 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 100 steps ----------------------- | E(kin)+E(total)=1376.877 E(kin)=480.374 temperature=27.058 | | Etotal =1079.571 grad(E)=1.539 E(BOND)=207.691 E(ANGL)=157.022 | | E(DIHE)=4.783 E(IMPR)=7.992 E(VDW )=123.946 E(ELEC)=372.806 | | E(HARM)=542.964 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=10.124 | | 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 819607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6012.490 E(kin)=8768.325 temperature=493.891 | | Etotal =-14780.815 grad(E)=35.895 E(BOND)=3336.049 E(ANGL)=2359.721 | | E(DIHE)=657.928 E(IMPR)=132.833 E(VDW )=1927.992 E(ELEC)=-25202.476 | | E(HARM)=1912.843 E(CDIH)=13.474 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6106.361 E(kin)=8843.329 temperature=498.116 | | Etotal =-14949.691 grad(E)=35.209 E(BOND)=3296.949 E(ANGL)=2264.989 | | E(DIHE)=658.088 E(IMPR)=126.788 E(VDW )=1952.235 E(ELEC)=-25244.063 | | E(HARM)=1891.341 E(CDIH)=16.628 E(NCS )=0.000 E(NOE )=87.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.117 E(kin)=111.594 temperature=6.286 | | Etotal =124.899 grad(E)=0.761 E(BOND)=96.272 E(ANGL)=75.494 | | E(DIHE)=2.795 E(IMPR)=5.249 E(VDW )=26.990 E(ELEC)=64.688 | | E(HARM)=43.874 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=7.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6511.158 E(kin)=8656.740 temperature=487.606 | | Etotal =-15167.899 grad(E)=34.836 E(BOND)=3255.280 E(ANGL)=2214.315 | | E(DIHE)=654.561 E(IMPR)=130.646 E(VDW )=1916.227 E(ELEC)=-25263.892 | | E(HARM)=1821.459 E(CDIH)=15.943 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1160.584 E(kin)=418.806 temperature=23.590 | | Etotal =897.769 grad(E)=1.357 E(BOND)=180.872 E(ANGL)=140.075 | | E(DIHE)=4.906 E(IMPR)=7.694 E(VDW )=105.512 E(ELEC)=306.998 | | E(HARM)=446.793 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=9.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6185.495 E(kin)=9113.806 temperature=513.351 | | Etotal =-15299.301 grad(E)=33.845 E(BOND)=3186.355 E(ANGL)=2178.981 | | E(DIHE)=662.612 E(IMPR)=130.008 E(VDW )=2027.717 E(ELEC)=-25354.361 | | E(HARM)=1765.044 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=93.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6108.852 E(kin)=8911.429 temperature=501.952 | | Etotal =-15020.281 grad(E)=35.159 E(BOND)=3298.284 E(ANGL)=2242.945 | | E(DIHE)=655.629 E(IMPR)=131.071 E(VDW )=1979.464 E(ELEC)=-25296.453 | | E(HARM)=1867.258 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=84.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.392 E(kin)=99.895 temperature=5.627 | | Etotal =112.871 grad(E)=0.656 E(BOND)=95.506 E(ANGL)=69.609 | | E(DIHE)=4.489 E(IMPR)=5.046 E(VDW )=36.229 E(ELEC)=88.612 | | E(HARM)=43.428 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6410.582 E(kin)=8720.413 temperature=491.192 | | Etotal =-15130.994 grad(E)=34.916 E(BOND)=3266.031 E(ANGL)=2221.473 | | E(DIHE)=654.828 E(IMPR)=130.752 E(VDW )=1932.037 E(ELEC)=-25272.032 | | E(HARM)=1832.909 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=86.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1020.557 E(kin)=382.369 temperature=21.538 | | Etotal =782.153 grad(E)=1.228 E(BOND)=164.812 E(ANGL)=126.810 | | E(DIHE)=4.827 E(IMPR)=7.127 E(VDW )=97.095 E(ELEC)=269.903 | | E(HARM)=388.050 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=8.502 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.01458 0.00003 -0.00176 ang. mom. [amu A/ps] :-220883.48015 183385.79653-149589.61526 kin. ener. [Kcal/mol] : 0.07673 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.03306 -0.04433 -0.00158 ang. mom. [amu A/ps] : 192358.51665-296268.91139 -8549.56207 kin. ener. [Kcal/mol] : 1.08918 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 819788 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)=-6772.102 E(kin)=8967.019 temperature=505.083 | | Etotal =-15739.121 grad(E)=33.368 E(BOND)=3186.355 E(ANGL)=2178.981 | | E(DIHE)=1987.837 E(IMPR)=130.008 E(VDW )=2027.717 E(ELEC)=-25354.361 | | E(HARM)=0.000 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=93.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5595.421 E(kin)=8766.234 temperature=493.773 | | Etotal =-14361.656 grad(E)=34.639 E(BOND)=3254.178 E(ANGL)=2474.498 | | E(DIHE)=1797.998 E(IMPR)=159.017 E(VDW )=1454.822 E(ELEC)=-23623.074 | | E(HARM)=0.000 E(CDIH)=27.846 E(NCS )=0.000 E(NOE )=93.059 | | 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)=-6233.497 E(kin)=8727.118 temperature=491.570 | | Etotal =-14960.615 grad(E)=33.989 E(BOND)=3197.013 E(ANGL)=2360.973 | | E(DIHE)=1860.819 E(IMPR)=146.859 E(VDW )=1892.446 E(ELEC)=-24532.607 | | E(HARM)=0.000 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=95.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=406.077 E(kin)=107.633 temperature=6.063 | | Etotal =429.538 grad(E)=0.512 E(BOND)=71.673 E(ANGL)=89.612 | | E(DIHE)=41.972 E(IMPR)=9.104 E(VDW )=225.836 E(ELEC)=549.961 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4735.063 E(kin)=8785.837 temperature=494.877 | | Etotal =-13520.900 grad(E)=35.749 E(BOND)=3288.039 E(ANGL)=2655.646 | | E(DIHE)=1875.371 E(IMPR)=176.197 E(VDW )=786.498 E(ELEC)=-22420.276 | | E(HARM)=0.000 E(CDIH)=21.805 E(NCS )=0.000 E(NOE )=95.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5157.223 E(kin)=8773.637 temperature=494.190 | | Etotal =-13930.861 grad(E)=35.035 E(BOND)=3290.009 E(ANGL)=2525.299 | | E(DIHE)=1851.243 E(IMPR)=169.051 E(VDW )=1040.511 E(ELEC)=-22919.963 | | E(HARM)=0.000 E(CDIH)=21.088 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)=265.236 E(kin)=74.860 temperature=4.217 | | Etotal =275.372 grad(E)=0.485 E(BOND)=61.620 E(ANGL)=68.099 | | E(DIHE)=23.180 E(IMPR)=9.399 E(VDW )=185.738 E(ELEC)=355.716 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5695.360 E(kin)=8750.378 temperature=492.880 | | Etotal =-14445.738 grad(E)=34.512 E(BOND)=3243.511 E(ANGL)=2443.136 | | E(DIHE)=1856.031 E(IMPR)=157.955 E(VDW )=1466.478 E(ELEC)=-23726.285 | | E(HARM)=0.000 E(CDIH)=19.493 E(NCS )=0.000 E(NOE )=93.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=638.134 E(kin)=95.580 temperature=5.384 | | Etotal =628.701 grad(E)=0.723 E(BOND)=81.419 E(ANGL)=114.388 | | E(DIHE)=34.240 E(IMPR)=14.448 E(VDW )=473.496 E(ELEC)=929.866 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4332.061 E(kin)=8800.427 temperature=495.699 | | Etotal =-13132.488 grad(E)=36.567 E(BOND)=3381.120 E(ANGL)=2685.086 | | E(DIHE)=1834.883 E(IMPR)=178.860 E(VDW )=661.391 E(ELEC)=-21997.329 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=110.525 | | 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)=-4479.038 E(kin)=8831.715 temperature=497.462 | | Etotal =-13310.753 grad(E)=35.615 E(BOND)=3359.416 E(ANGL)=2648.986 | | E(DIHE)=1869.845 E(IMPR)=184.884 E(VDW )=710.061 E(ELEC)=-22206.581 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=102.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.131 E(kin)=86.108 temperature=4.850 | | Etotal =133.094 grad(E)=0.562 E(BOND)=57.443 E(ANGL)=65.045 | | E(DIHE)=19.806 E(IMPR)=3.846 E(VDW )=47.038 E(ELEC)=130.431 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5289.919 E(kin)=8777.490 temperature=494.407 | | Etotal =-14067.410 grad(E)=34.880 E(BOND)=3282.146 E(ANGL)=2511.753 | | E(DIHE)=1860.636 E(IMPR)=166.932 E(VDW )=1214.339 E(ELEC)=-23219.717 | | E(HARM)=0.000 E(CDIH)=19.701 E(NCS )=0.000 E(NOE )=96.801 | | 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)=778.114 E(kin)=100.160 temperature=5.642 | | Etotal =745.439 grad(E)=0.851 E(BOND)=92.221 E(ANGL)=139.821 | | E(DIHE)=30.899 E(IMPR)=17.471 E(VDW )=526.642 E(ELEC)=1046.579 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4131.883 E(kin)=8849.428 temperature=498.459 | | Etotal =-12981.311 grad(E)=36.097 E(BOND)=3362.115 E(ANGL)=2689.995 | | E(DIHE)=1840.714 E(IMPR)=172.805 E(VDW )=618.874 E(ELEC)=-21779.350 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=89.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4266.766 E(kin)=8852.475 temperature=498.631 | | Etotal =-13119.241 grad(E)=35.833 E(BOND)=3364.816 E(ANGL)=2642.537 | | E(DIHE)=1834.903 E(IMPR)=179.339 E(VDW )=544.462 E(ELEC)=-21798.899 | | E(HARM)=0.000 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=92.842 | | 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)=77.853 E(kin)=91.382 temperature=5.147 | | Etotal =123.761 grad(E)=0.572 E(BOND)=58.693 E(ANGL)=69.352 | | E(DIHE)=9.290 E(IMPR)=7.735 E(VDW )=59.721 E(ELEC)=95.674 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=10.279 | | 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)=-5034.131 E(kin)=8796.236 temperature=495.463 | | Etotal =-13830.367 grad(E)=35.118 E(BOND)=3302.814 E(ANGL)=2544.449 | | E(DIHE)=1854.203 E(IMPR)=170.033 E(VDW )=1046.870 E(ELEC)=-22864.513 | | E(HARM)=0.000 E(CDIH)=19.965 E(NCS )=0.000 E(NOE )=95.811 | | 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 200 steps ----------------------- | E(kin)+E(total)=807.399 E(kin)=103.276 temperature=5.817 | | Etotal =767.565 grad(E)=0.892 E(BOND)=92.310 E(ANGL)=138.101 | | E(DIHE)=29.357 E(IMPR)=16.515 E(VDW )=541.335 E(ELEC)=1096.492 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=8.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4121.999 E(kin)=8906.247 temperature=501.660 | | Etotal =-13028.245 grad(E)=35.504 E(BOND)=3377.134 E(ANGL)=2623.405 | | E(DIHE)=1852.856 E(IMPR)=201.196 E(VDW )=692.874 E(ELEC)=-21881.178 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=87.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4155.907 E(kin)=8875.110 temperature=499.906 | | Etotal =-13031.017 grad(E)=35.972 E(BOND)=3386.239 E(ANGL)=2637.836 | | E(DIHE)=1858.023 E(IMPR)=194.700 E(VDW )=620.101 E(ELEC)=-21844.761 | | E(HARM)=0.000 E(CDIH)=24.469 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)=31.363 E(kin)=74.342 temperature=4.187 | | Etotal =82.159 grad(E)=0.507 E(BOND)=48.302 E(ANGL)=71.817 | | E(DIHE)=8.866 E(IMPR)=13.257 E(VDW )=24.858 E(ELEC)=35.458 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4858.486 E(kin)=8812.011 temperature=496.352 | | Etotal =-13670.497 grad(E)=35.289 E(BOND)=3319.499 E(ANGL)=2563.126 | | E(DIHE)=1854.967 E(IMPR)=174.967 E(VDW )=961.516 E(ELEC)=-22660.562 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=95.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=803.191 E(kin)=103.119 temperature=5.808 | | Etotal =758.227 grad(E)=0.897 E(BOND)=91.636 E(ANGL)=132.983 | | E(DIHE)=26.599 E(IMPR)=18.727 E(VDW )=513.516 E(ELEC)=1062.295 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4003.663 E(kin)=8782.658 temperature=494.698 | | Etotal =-12786.321 grad(E)=36.135 E(BOND)=3525.166 E(ANGL)=2631.245 | | E(DIHE)=1851.605 E(IMPR)=192.743 E(VDW )=672.761 E(ELEC)=-21783.017 | | E(HARM)=0.000 E(CDIH)=22.187 E(NCS )=0.000 E(NOE )=100.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4038.283 E(kin)=8860.917 temperature=499.106 | | Etotal =-12899.200 grad(E)=36.030 E(BOND)=3408.645 E(ANGL)=2649.251 | | E(DIHE)=1848.689 E(IMPR)=198.136 E(VDW )=688.875 E(ELEC)=-21807.868 | | E(HARM)=0.000 E(CDIH)=24.804 E(NCS )=0.000 E(NOE )=90.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.933 E(kin)=66.973 temperature=3.772 | | Etotal =69.686 grad(E)=0.378 E(BOND)=51.067 E(ANGL)=44.362 | | E(DIHE)=8.699 E(IMPR)=5.385 E(VDW )=24.813 E(ELEC)=39.794 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=5.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4721.786 E(kin)=8820.162 temperature=496.811 | | Etotal =-13541.948 grad(E)=35.412 E(BOND)=3334.356 E(ANGL)=2577.480 | | E(DIHE)=1853.921 E(IMPR)=178.828 E(VDW )=916.076 E(ELEC)=-22518.446 | | E(HARM)=0.000 E(CDIH)=21.522 E(NCS )=0.000 E(NOE )=94.315 | | 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 300 steps ----------------------- | E(kin)+E(total)=794.496 E(kin)=99.704 temperature=5.616 | | Etotal =750.016 grad(E)=0.878 E(BOND)=92.390 E(ANGL)=126.867 | | E(DIHE)=24.651 E(IMPR)=19.278 E(VDW )=479.767 E(ELEC)=1020.608 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3917.274 E(kin)=8870.555 temperature=499.649 | | Etotal =-12787.829 grad(E)=36.093 E(BOND)=3412.384 E(ANGL)=2625.184 | | E(DIHE)=1849.094 E(IMPR)=169.203 E(VDW )=592.093 E(ELEC)=-21562.972 | | E(HARM)=0.000 E(CDIH)=35.461 E(NCS )=0.000 E(NOE )=91.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3954.966 E(kin)=8867.998 temperature=499.505 | | Etotal =-12822.965 grad(E)=36.075 E(BOND)=3420.053 E(ANGL)=2649.511 | | E(DIHE)=1843.071 E(IMPR)=179.032 E(VDW )=630.599 E(ELEC)=-21664.805 | | E(HARM)=0.000 E(CDIH)=23.738 E(NCS )=0.000 E(NOE )=95.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.324 E(kin)=65.521 temperature=3.691 | | Etotal =64.669 grad(E)=0.243 E(BOND)=54.625 E(ANGL)=37.266 | | E(DIHE)=7.339 E(IMPR)=11.618 E(VDW )=23.882 E(ELEC)=59.645 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=12.707 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4612.240 E(kin)=8826.996 temperature=497.196 | | Etotal =-13439.236 grad(E)=35.507 E(BOND)=3346.599 E(ANGL)=2587.770 | | E(DIHE)=1852.371 E(IMPR)=178.857 E(VDW )=875.294 E(ELEC)=-22396.498 | | E(HARM)=0.000 E(CDIH)=21.839 E(NCS )=0.000 E(NOE )=94.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=783.021 E(kin)=97.027 temperature=5.465 | | Etotal =738.959 grad(E)=0.850 E(BOND)=92.963 E(ANGL)=120.953 | | E(DIHE)=23.302 E(IMPR)=18.380 E(VDW )=455.362 E(ELEC)=991.247 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=9.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3965.441 E(kin)=8894.022 temperature=500.971 | | Etotal =-12859.463 grad(E)=36.115 E(BOND)=3451.503 E(ANGL)=2646.167 | | E(DIHE)=1854.157 E(IMPR)=172.717 E(VDW )=602.257 E(ELEC)=-21687.905 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=88.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3948.235 E(kin)=8884.941 temperature=500.460 | | Etotal =-12833.176 grad(E)=36.045 E(BOND)=3395.517 E(ANGL)=2669.984 | | E(DIHE)=1856.641 E(IMPR)=176.977 E(VDW )=584.176 E(ELEC)=-21630.484 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=93.660 | | 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)=32.041 E(kin)=56.358 temperature=3.174 | | Etotal =60.497 grad(E)=0.200 E(BOND)=52.139 E(ANGL)=35.494 | | E(DIHE)=12.830 E(IMPR)=7.167 E(VDW )=23.574 E(ELEC)=57.414 | | E(HARM)=0.000 E(CDIH)=6.245 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 400 steps ----------------------------- | E(kin)+E(total)=-4529.239 E(kin)=8834.239 temperature=497.604 | | Etotal =-13363.478 grad(E)=35.574 E(BOND)=3352.714 E(ANGL)=2598.047 | | E(DIHE)=1852.904 E(IMPR)=178.622 E(VDW )=838.904 E(ELEC)=-22300.746 | | E(HARM)=0.000 E(CDIH)=21.653 E(NCS )=0.000 E(NOE )=94.423 | | 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 400 steps ----------------------- | E(kin)+E(total)=764.744 E(kin)=94.878 temperature=5.344 | | Etotal =720.024 grad(E)=0.818 E(BOND)=90.351 E(ANGL)=117.037 | | E(DIHE)=22.309 E(IMPR)=17.390 E(VDW )=436.777 E(ELEC)=961.426 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3926.282 E(kin)=8900.064 temperature=501.311 | | Etotal =-12826.346 grad(E)=35.907 E(BOND)=3407.286 E(ANGL)=2532.639 | | E(DIHE)=1846.852 E(IMPR)=176.707 E(VDW )=663.122 E(ELEC)=-21561.408 | | E(HARM)=0.000 E(CDIH)=25.346 E(NCS )=0.000 E(NOE )=83.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3922.274 E(kin)=8870.616 temperature=499.653 | | Etotal =-12792.891 grad(E)=36.052 E(BOND)=3394.334 E(ANGL)=2659.299 | | E(DIHE)=1838.469 E(IMPR)=179.539 E(VDW )=617.850 E(ELEC)=-21599.997 | | E(HARM)=0.000 E(CDIH)=21.512 E(NCS )=0.000 E(NOE )=96.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.431 E(kin)=47.631 temperature=2.683 | | Etotal =53.843 grad(E)=0.226 E(BOND)=47.048 E(ANGL)=44.241 | | E(DIHE)=10.672 E(IMPR)=4.572 E(VDW )=32.922 E(ELEC)=40.889 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=16.057 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4461.799 E(kin)=8838.281 temperature=497.831 | | Etotal =-13300.080 grad(E)=35.627 E(BOND)=3357.338 E(ANGL)=2604.853 | | E(DIHE)=1851.300 E(IMPR)=178.724 E(VDW )=814.342 E(ELEC)=-22222.885 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=94.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=745.907 E(kin)=91.566 temperature=5.158 | | Etotal =702.359 grad(E)=0.789 E(BOND)=87.598 E(ANGL)=112.977 | | E(DIHE)=21.809 E(IMPR)=16.469 E(VDW )=417.760 E(ELEC)=932.910 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3907.885 E(kin)=8939.539 temperature=503.535 | | Etotal =-12847.423 grad(E)=35.866 E(BOND)=3394.495 E(ANGL)=2582.243 | | E(DIHE)=1817.876 E(IMPR)=196.353 E(VDW )=704.964 E(ELEC)=-21666.498 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=100.628 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3899.236 E(kin)=8875.214 temperature=499.912 | | Etotal =-12774.449 grad(E)=36.052 E(BOND)=3404.503 E(ANGL)=2639.516 | | E(DIHE)=1819.930 E(IMPR)=179.970 E(VDW )=649.717 E(ELEC)=-21584.281 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=96.932 | | 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)=19.585 E(kin)=54.574 temperature=3.074 | | Etotal =55.171 grad(E)=0.264 E(BOND)=45.080 E(ANGL)=36.394 | | E(DIHE)=7.142 E(IMPR)=7.868 E(VDW )=43.861 E(ELEC)=61.074 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4405.543 E(kin)=8841.974 temperature=498.039 | | Etotal =-13247.517 grad(E)=35.670 E(BOND)=3362.055 E(ANGL)=2608.319 | | E(DIHE)=1848.163 E(IMPR)=178.849 E(VDW )=797.880 E(ELEC)=-22159.025 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=94.842 | | 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 500 steps ----------------------- | E(kin)+E(total)=727.503 E(kin)=89.255 temperature=5.027 | | Etotal =684.943 grad(E)=0.764 E(BOND)=85.495 E(ANGL)=108.296 | | E(DIHE)=22.841 E(IMPR)=15.825 E(VDW )=399.628 E(ELEC)=905.740 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=9.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3890.433 E(kin)=8913.225 temperature=502.053 | | Etotal =-12803.658 grad(E)=36.285 E(BOND)=3454.082 E(ANGL)=2594.770 | | E(DIHE)=1808.165 E(IMPR)=171.821 E(VDW )=722.754 E(ELEC)=-21681.886 | | E(HARM)=0.000 E(CDIH)=24.991 E(NCS )=0.000 E(NOE )=101.646 | | 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)=-3908.113 E(kin)=8875.650 temperature=499.936 | | Etotal =-12783.762 grad(E)=36.096 E(BOND)=3405.146 E(ANGL)=2659.593 | | E(DIHE)=1815.185 E(IMPR)=182.699 E(VDW )=711.821 E(ELEC)=-21680.051 | | E(HARM)=0.000 E(CDIH)=22.399 E(NCS )=0.000 E(NOE )=99.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.921 E(kin)=55.584 temperature=3.131 | | Etotal =56.784 grad(E)=0.219 E(BOND)=49.040 E(ANGL)=35.663 | | E(DIHE)=10.575 E(IMPR)=7.504 E(VDW )=21.239 E(ELEC)=30.022 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4360.322 E(kin)=8845.035 temperature=498.212 | | Etotal =-13205.357 grad(E)=35.708 E(BOND)=3365.972 E(ANGL)=2612.980 | | E(DIHE)=1845.165 E(IMPR)=179.199 E(VDW )=790.056 E(ELEC)=-22115.482 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=95.261 | | 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 550 steps ----------------------- | E(kin)+E(total)=708.274 E(kin)=87.275 temperature=4.916 | | Etotal =666.757 grad(E)=0.742 E(BOND)=83.768 E(ANGL)=104.855 | | E(DIHE)=23.965 E(IMPR)=15.297 E(VDW )=381.886 E(ELEC)=874.545 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=9.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3848.069 E(kin)=8849.835 temperature=498.482 | | Etotal =-12697.904 grad(E)=36.446 E(BOND)=3496.972 E(ANGL)=2626.873 | | E(DIHE)=1849.375 E(IMPR)=200.802 E(VDW )=580.841 E(ELEC)=-21563.050 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=88.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.951 E(kin)=8871.118 temperature=499.681 | | Etotal =-12742.069 grad(E)=36.121 E(BOND)=3420.035 E(ANGL)=2652.370 | | E(DIHE)=1825.182 E(IMPR)=189.866 E(VDW )=738.065 E(ELEC)=-21679.281 | | E(HARM)=0.000 E(CDIH)=20.806 E(NCS )=0.000 E(NOE )=90.888 | | 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)=36.686 E(kin)=51.916 temperature=2.924 | | Etotal =59.117 grad(E)=0.217 E(BOND)=49.934 E(ANGL)=33.825 | | E(DIHE)=16.640 E(IMPR)=7.286 E(VDW )=78.313 E(ELEC)=84.989 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=8.092 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4319.541 E(kin)=8847.209 temperature=498.334 | | Etotal =-13166.750 grad(E)=35.743 E(BOND)=3370.477 E(ANGL)=2616.263 | | E(DIHE)=1843.500 E(IMPR)=180.088 E(VDW )=785.724 E(ELEC)=-22079.131 | | E(HARM)=0.000 E(CDIH)=21.434 E(NCS )=0.000 E(NOE )=94.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=691.559 E(kin)=85.198 temperature=4.799 | | Etotal =651.310 grad(E)=0.722 E(BOND)=82.845 E(ANGL)=101.451 | | E(DIHE)=24.084 E(IMPR)=15.087 E(VDW )=366.608 E(ELEC)=846.303 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=9.491 | | 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 761470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3838.584 E(kin)=8959.263 temperature=504.646 | | Etotal =-12797.847 grad(E)=35.813 E(BOND)=3409.378 E(ANGL)=2530.692 | | E(DIHE)=1861.695 E(IMPR)=185.241 E(VDW )=650.195 E(ELEC)=-21533.942 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=82.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3838.725 E(kin)=8876.138 temperature=499.964 | | Etotal =-12714.863 grad(E)=36.157 E(BOND)=3412.056 E(ANGL)=2618.154 | | E(DIHE)=1859.440 E(IMPR)=181.263 E(VDW )=679.001 E(ELEC)=-21571.061 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=87.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.933 E(kin)=50.572 temperature=2.849 | | Etotal =53.306 grad(E)=0.194 E(BOND)=36.399 E(ANGL)=34.335 | | E(DIHE)=4.875 E(IMPR)=7.366 E(VDW )=40.633 E(ELEC)=30.564 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4282.555 E(kin)=8849.434 temperature=498.460 | | Etotal =-13131.989 grad(E)=35.775 E(BOND)=3373.676 E(ANGL)=2616.408 | | E(DIHE)=1844.726 E(IMPR)=180.178 E(VDW )=777.514 E(ELEC)=-22040.049 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=94.325 | | 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 650 steps ----------------------- | E(kin)+E(total)=676.710 E(kin)=83.406 temperature=4.698 | | Etotal =637.410 grad(E)=0.704 E(BOND)=80.994 E(ANGL)=97.936 | | E(DIHE)=23.565 E(IMPR)=14.642 E(VDW )=353.552 E(ELEC)=824.339 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=9.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3739.966 E(kin)=8877.744 temperature=500.054 | | Etotal =-12617.710 grad(E)=36.341 E(BOND)=3495.220 E(ANGL)=2601.112 | | E(DIHE)=1814.729 E(IMPR)=182.353 E(VDW )=722.298 E(ELEC)=-21542.512 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=95.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3806.626 E(kin)=8864.706 temperature=499.320 | | Etotal =-12671.332 grad(E)=36.191 E(BOND)=3413.387 E(ANGL)=2650.987 | | E(DIHE)=1822.203 E(IMPR)=182.545 E(VDW )=692.557 E(ELEC)=-21547.665 | | E(HARM)=0.000 E(CDIH)=22.802 E(NCS )=0.000 E(NOE )=91.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.643 E(kin)=52.619 temperature=2.964 | | Etotal =66.980 grad(E)=0.233 E(BOND)=49.802 E(ANGL)=33.280 | | E(DIHE)=12.330 E(IMPR)=8.297 E(VDW )=35.392 E(ELEC)=29.693 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4248.560 E(kin)=8850.525 temperature=498.521 | | Etotal =-13099.085 grad(E)=35.804 E(BOND)=3376.512 E(ANGL)=2618.878 | | E(DIHE)=1843.117 E(IMPR)=180.347 E(VDW )=771.446 E(ELEC)=-22004.879 | | E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=94.148 | | 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 700 steps ----------------------- | E(kin)+E(total)=663.611 E(kin)=81.688 temperature=4.601 | | Etotal =625.832 grad(E)=0.690 E(BOND)=79.833 E(ANGL)=95.209 | | E(DIHE)=23.667 E(IMPR)=14.295 E(VDW )=341.524 E(ELEC)=804.451 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3840.925 E(kin)=8940.645 temperature=503.597 | | Etotal =-12781.570 grad(E)=35.985 E(BOND)=3404.539 E(ANGL)=2626.813 | | E(DIHE)=1843.460 E(IMPR)=177.787 E(VDW )=587.373 E(ELEC)=-21524.527 | | E(HARM)=0.000 E(CDIH)=19.606 E(NCS )=0.000 E(NOE )=83.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3746.907 E(kin)=8889.293 temperature=500.705 | | Etotal =-12636.200 grad(E)=36.207 E(BOND)=3420.160 E(ANGL)=2656.554 | | E(DIHE)=1823.383 E(IMPR)=184.534 E(VDW )=670.418 E(ELEC)=-21503.634 | | E(HARM)=0.000 E(CDIH)=21.716 E(NCS )=0.000 E(NOE )=90.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.826 E(kin)=55.657 temperature=3.135 | | Etotal =72.657 grad(E)=0.239 E(BOND)=42.441 E(ANGL)=50.211 | | E(DIHE)=10.316 E(IMPR)=5.435 E(VDW )=28.153 E(ELEC)=48.417 | | E(HARM)=0.000 E(CDIH)=4.362 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4215.117 E(kin)=8853.110 temperature=498.667 | | Etotal =-13068.226 grad(E)=35.831 E(BOND)=3379.422 E(ANGL)=2621.390 | | E(DIHE)=1841.802 E(IMPR)=180.626 E(VDW )=764.711 E(ELEC)=-21971.462 | | E(HARM)=0.000 E(CDIH)=21.369 E(NCS )=0.000 E(NOE )=93.916 | | 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 750 steps ----------------------- | E(kin)+E(total)=653.280 E(kin)=80.796 temperature=4.551 | | Etotal =615.824 grad(E)=0.677 E(BOND)=78.657 E(ANGL)=93.364 | | E(DIHE)=23.540 E(IMPR)=13.921 E(VDW )=330.984 E(ELEC)=787.266 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3718.083 E(kin)=8896.870 temperature=501.132 | | Etotal =-12614.953 grad(E)=36.178 E(BOND)=3430.036 E(ANGL)=2634.438 | | E(DIHE)=1837.646 E(IMPR)=185.533 E(VDW )=564.626 E(ELEC)=-21386.122 | | E(HARM)=0.000 E(CDIH)=25.866 E(NCS )=0.000 E(NOE )=93.026 | | 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)=-3767.552 E(kin)=8861.570 temperature=499.143 | | Etotal =-12629.122 grad(E)=36.143 E(BOND)=3402.631 E(ANGL)=2669.151 | | E(DIHE)=1836.349 E(IMPR)=182.518 E(VDW )=664.330 E(ELEC)=-21496.161 | | E(HARM)=0.000 E(CDIH)=23.701 E(NCS )=0.000 E(NOE )=88.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.379 E(kin)=53.895 temperature=3.036 | | Etotal =85.915 grad(E)=0.197 E(BOND)=41.905 E(ANGL)=31.193 | | E(DIHE)=13.897 E(IMPR)=6.713 E(VDW )=44.123 E(ELEC)=64.577 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4187.144 E(kin)=8853.638 temperature=498.696 | | Etotal =-13040.782 grad(E)=35.851 E(BOND)=3380.872 E(ANGL)=2624.375 | | E(DIHE)=1841.461 E(IMPR)=180.744 E(VDW )=758.437 E(ELEC)=-21941.756 | | E(HARM)=0.000 E(CDIH)=21.515 E(NCS )=0.000 E(NOE )=93.569 | | 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 800 steps ----------------------- | E(kin)+E(total)=642.023 E(kin)=79.409 temperature=4.473 | | Etotal =606.049 grad(E)=0.662 E(BOND)=77.082 E(ANGL)=91.469 | | E(DIHE)=23.094 E(IMPR)=13.591 E(VDW )=321.583 E(ELEC)=771.070 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=9.118 | | 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 765134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3711.152 E(kin)=8854.617 temperature=498.752 | | Etotal =-12565.769 grad(E)=36.557 E(BOND)=3441.452 E(ANGL)=2684.918 | | E(DIHE)=1804.407 E(IMPR)=195.609 E(VDW )=559.730 E(ELEC)=-21374.656 | | E(HARM)=0.000 E(CDIH)=29.563 E(NCS )=0.000 E(NOE )=93.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3690.016 E(kin)=8876.086 temperature=499.961 | | Etotal =-12566.103 grad(E)=36.162 E(BOND)=3400.086 E(ANGL)=2683.757 | | E(DIHE)=1817.429 E(IMPR)=189.361 E(VDW )=573.302 E(ELEC)=-21344.325 | | E(HARM)=0.000 E(CDIH)=21.254 E(NCS )=0.000 E(NOE )=93.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.603 E(kin)=47.697 temperature=2.687 | | Etotal =53.023 grad(E)=0.234 E(BOND)=34.973 E(ANGL)=37.147 | | E(DIHE)=17.521 E(IMPR)=6.984 E(VDW )=24.471 E(ELEC)=35.495 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4157.901 E(kin)=8854.959 temperature=498.771 | | Etotal =-13012.860 grad(E)=35.869 E(BOND)=3382.003 E(ANGL)=2627.868 | | E(DIHE)=1840.047 E(IMPR)=181.251 E(VDW )=747.547 E(ELEC)=-21906.613 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=93.537 | | 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 850 steps ----------------------- | E(kin)+E(total)=633.783 E(kin)=78.080 temperature=4.398 | | Etotal =598.606 grad(E)=0.648 E(BOND)=75.396 E(ANGL)=90.282 | | E(DIHE)=23.494 E(IMPR)=13.447 E(VDW )=315.064 E(ELEC)=761.190 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=8.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3778.658 E(kin)=8841.470 temperature=498.011 | | Etotal =-12620.128 grad(E)=36.327 E(BOND)=3403.688 E(ANGL)=2655.249 | | E(DIHE)=1848.298 E(IMPR)=180.941 E(VDW )=656.075 E(ELEC)=-21489.628 | | E(HARM)=0.000 E(CDIH)=28.293 E(NCS )=0.000 E(NOE )=96.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.222 E(kin)=8884.352 temperature=500.426 | | Etotal =-12662.574 grad(E)=36.091 E(BOND)=3393.522 E(ANGL)=2644.247 | | E(DIHE)=1831.954 E(IMPR)=193.301 E(VDW )=607.983 E(ELEC)=-21450.380 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=97.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.450 E(kin)=42.202 temperature=2.377 | | Etotal =43.908 grad(E)=0.158 E(BOND)=31.310 E(ANGL)=26.443 | | E(DIHE)=10.711 E(IMPR)=6.251 E(VDW )=34.332 E(ELEC)=33.962 | | E(HARM)=0.000 E(CDIH)=5.852 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 900 steps ----------------------------- | E(kin)+E(total)=-4136.808 E(kin)=8856.592 temperature=498.863 | | Etotal =-12993.400 grad(E)=35.881 E(BOND)=3382.643 E(ANGL)=2628.778 | | E(DIHE)=1839.598 E(IMPR)=181.921 E(VDW )=739.793 E(ELEC)=-21881.267 | | E(HARM)=0.000 E(CDIH)=21.372 E(NCS )=0.000 E(NOE )=93.763 | | 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 900 steps ----------------------- | E(kin)+E(total)=622.081 E(kin)=76.825 temperature=4.327 | | Etotal =587.339 grad(E)=0.633 E(BOND)=73.689 E(ANGL)=88.039 | | E(DIHE)=23.046 E(IMPR)=13.437 E(VDW )=307.958 E(ELEC)=747.132 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3747.709 E(kin)=8899.467 temperature=501.278 | | Etotal =-12647.176 grad(E)=36.420 E(BOND)=3381.955 E(ANGL)=2672.017 | | E(DIHE)=1832.035 E(IMPR)=192.183 E(VDW )=663.131 E(ELEC)=-21505.083 | | E(HARM)=0.000 E(CDIH)=23.410 E(NCS )=0.000 E(NOE )=93.176 | | 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)=-3781.006 E(kin)=8875.224 temperature=499.912 | | Etotal =-12656.230 grad(E)=36.049 E(BOND)=3394.601 E(ANGL)=2655.691 | | E(DIHE)=1833.248 E(IMPR)=189.435 E(VDW )=658.591 E(ELEC)=-21500.685 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=93.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.408 E(kin)=63.543 temperature=3.579 | | Etotal =66.311 grad(E)=0.329 E(BOND)=44.242 E(ANGL)=42.653 | | E(DIHE)=8.311 E(IMPR)=5.724 E(VDW )=21.456 E(ELEC)=47.334 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=5.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4118.081 E(kin)=8857.572 temperature=498.918 | | Etotal =-12975.654 grad(E)=35.890 E(BOND)=3383.272 E(ANGL)=2630.195 | | E(DIHE)=1839.264 E(IMPR)=182.316 E(VDW )=735.519 E(ELEC)=-21861.236 | | E(HARM)=0.000 E(CDIH)=21.259 E(NCS )=0.000 E(NOE )=93.758 | | 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 950 steps ----------------------- | E(kin)+E(total)=610.711 E(kin)=76.298 temperature=4.298 | | Etotal =576.811 grad(E)=0.622 E(BOND)=72.488 E(ANGL)=86.457 | | E(DIHE)=22.557 E(IMPR)=13.251 E(VDW )=300.332 E(ELEC)=732.234 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=8.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3845.933 E(kin)=8885.204 temperature=500.474 | | Etotal =-12731.137 grad(E)=35.947 E(BOND)=3315.369 E(ANGL)=2647.117 | | E(DIHE)=1858.286 E(IMPR)=187.748 E(VDW )=654.027 E(ELEC)=-21501.388 | | E(HARM)=0.000 E(CDIH)=19.642 E(NCS )=0.000 E(NOE )=88.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3854.912 E(kin)=8887.853 temperature=500.624 | | Etotal =-12742.765 grad(E)=35.916 E(BOND)=3382.543 E(ANGL)=2603.146 | | E(DIHE)=1834.973 E(IMPR)=187.678 E(VDW )=652.283 E(ELEC)=-21512.693 | | E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=87.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.501 E(kin)=53.710 temperature=3.025 | | Etotal =48.502 grad(E)=0.281 E(BOND)=35.258 E(ANGL)=39.121 | | E(DIHE)=9.757 E(IMPR)=4.172 E(VDW )=19.534 E(ELEC)=20.661 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4104.923 E(kin)=8859.086 temperature=499.003 | | Etotal =-12964.009 grad(E)=35.891 E(BOND)=3383.236 E(ANGL)=2628.842 | | E(DIHE)=1839.049 E(IMPR)=182.584 E(VDW )=731.357 E(ELEC)=-21843.809 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=93.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=598.041 E(kin)=75.618 temperature=4.259 | | Etotal =564.597 grad(E)=0.610 E(BOND)=71.091 E(ANGL)=84.926 | | E(DIHE)=22.113 E(IMPR)=13.002 E(VDW )=293.322 E(ELEC)=717.739 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3796.692 E(kin)=8953.202 temperature=504.304 | | Etotal =-12749.894 grad(E)=35.687 E(BOND)=3397.047 E(ANGL)=2600.658 | | E(DIHE)=1841.030 E(IMPR)=187.228 E(VDW )=740.031 E(ELEC)=-21622.256 | | E(HARM)=0.000 E(CDIH)=25.070 E(NCS )=0.000 E(NOE )=81.298 | | 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)=-3811.710 E(kin)=8872.540 temperature=499.761 | | Etotal =-12684.249 grad(E)=35.911 E(BOND)=3371.627 E(ANGL)=2643.931 | | E(DIHE)=1841.238 E(IMPR)=184.409 E(VDW )=691.575 E(ELEC)=-21531.269 | | E(HARM)=0.000 E(CDIH)=22.375 E(NCS )=0.000 E(NOE )=91.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.304 E(kin)=47.217 temperature=2.660 | | Etotal =49.009 grad(E)=0.214 E(BOND)=28.134 E(ANGL)=40.313 | | E(DIHE)=12.137 E(IMPR)=4.092 E(VDW )=39.951 E(ELEC)=63.762 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4090.960 E(kin)=8859.727 temperature=499.039 | | Etotal =-12950.687 grad(E)=35.892 E(BOND)=3382.683 E(ANGL)=2629.561 | | E(DIHE)=1839.153 E(IMPR)=182.671 E(VDW )=729.463 E(ELEC)=-21828.926 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=93.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=586.985 E(kin)=74.566 temperature=4.200 | | Etotal =554.305 grad(E)=0.597 E(BOND)=69.693 E(ANGL)=83.407 | | E(DIHE)=21.747 E(IMPR)=12.726 E(VDW )=286.511 E(ELEC)=703.735 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3755.488 E(kin)=9015.548 temperature=507.816 | | Etotal =-12771.036 grad(E)=35.643 E(BOND)=3283.667 E(ANGL)=2581.577 | | E(DIHE)=1831.770 E(IMPR)=175.058 E(VDW )=726.889 E(ELEC)=-21477.825 | | E(HARM)=0.000 E(CDIH)=23.573 E(NCS )=0.000 E(NOE )=84.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3820.659 E(kin)=8872.781 temperature=499.775 | | Etotal =-12693.440 grad(E)=35.879 E(BOND)=3374.962 E(ANGL)=2632.641 | | E(DIHE)=1835.055 E(IMPR)=193.365 E(VDW )=709.770 E(ELEC)=-21551.854 | | E(HARM)=0.000 E(CDIH)=24.403 E(NCS )=0.000 E(NOE )=88.218 | | 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)=53.075 E(kin)=54.547 temperature=3.072 | | Etotal =73.621 grad(E)=0.197 E(BOND)=37.122 E(ANGL)=38.703 | | E(DIHE)=5.905 E(IMPR)=8.758 E(VDW )=29.055 E(ELEC)=69.775 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=12.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4078.674 E(kin)=8860.320 temperature=499.073 | | Etotal =-12938.994 grad(E)=35.892 E(BOND)=3382.332 E(ANGL)=2629.701 | | E(DIHE)=1838.967 E(IMPR)=183.157 E(VDW )=728.568 E(ELEC)=-21816.332 | | E(HARM)=0.000 E(CDIH)=21.466 E(NCS )=0.000 E(NOE )=93.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=576.358 E(kin)=73.824 temperature=4.158 | | Etotal =544.431 grad(E)=0.585 E(BOND)=68.568 E(ANGL)=81.908 | | E(DIHE)=21.302 E(IMPR)=12.769 E(VDW )=280.022 E(ELEC)=690.133 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3694.323 E(kin)=8811.626 temperature=496.330 | | Etotal =-12505.950 grad(E)=36.258 E(BOND)=3367.594 E(ANGL)=2654.735 | | E(DIHE)=1841.530 E(IMPR)=186.836 E(VDW )=625.138 E(ELEC)=-21291.932 | | E(HARM)=0.000 E(CDIH)=17.992 E(NCS )=0.000 E(NOE )=92.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3782.450 E(kin)=8866.120 temperature=499.399 | | Etotal =-12648.570 grad(E)=35.860 E(BOND)=3363.256 E(ANGL)=2646.086 | | E(DIHE)=1832.371 E(IMPR)=190.227 E(VDW )=710.587 E(ELEC)=-21502.595 | | E(HARM)=0.000 E(CDIH)=19.422 E(NCS )=0.000 E(NOE )=92.077 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.414 E(kin)=43.241 temperature=2.436 | | Etotal =63.903 grad(E)=0.163 E(BOND)=46.993 E(ANGL)=45.045 | | E(DIHE)=7.773 E(IMPR)=7.692 E(VDW )=36.813 E(ELEC)=74.586 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4065.795 E(kin)=8860.573 temperature=499.087 | | Etotal =-12926.367 grad(E)=35.890 E(BOND)=3381.502 E(ANGL)=2630.413 | | E(DIHE)=1838.680 E(IMPR)=183.465 E(VDW )=727.786 E(ELEC)=-21802.691 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=93.101 | | 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 1150 steps ----------------------- | E(kin)+E(total)=566.976 E(kin)=72.772 temperature=4.099 | | Etotal =535.914 grad(E)=0.573 E(BOND)=67.884 E(ANGL)=80.726 | | E(DIHE)=20.940 E(IMPR)=12.673 E(VDW )=273.999 E(ELEC)=678.167 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=8.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3641.657 E(kin)=8967.972 temperature=505.136 | | Etotal =-12609.629 grad(E)=35.714 E(BOND)=3348.466 E(ANGL)=2621.677 | | E(DIHE)=1808.746 E(IMPR)=182.680 E(VDW )=631.359 E(ELEC)=-21319.823 | | E(HARM)=0.000 E(CDIH)=20.012 E(NCS )=0.000 E(NOE )=97.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.179 E(kin)=8872.768 temperature=499.774 | | Etotal =-12527.947 grad(E)=35.969 E(BOND)=3362.889 E(ANGL)=2639.136 | | E(DIHE)=1829.015 E(IMPR)=189.965 E(VDW )=604.646 E(ELEC)=-21272.915 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=100.017 | | 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)=22.850 E(kin)=45.543 temperature=2.565 | | Etotal =46.069 grad(E)=0.156 E(BOND)=40.367 E(ANGL)=30.405 | | E(DIHE)=20.072 E(IMPR)=4.578 E(VDW )=17.463 E(ELEC)=33.135 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4048.686 E(kin)=8861.081 temperature=499.116 | | Etotal =-12909.766 grad(E)=35.894 E(BOND)=3380.727 E(ANGL)=2630.777 | | E(DIHE)=1838.277 E(IMPR)=183.735 E(VDW )=722.655 E(ELEC)=-21780.617 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=93.389 | | 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 1200 steps ----------------------- | E(kin)+E(total)=561.090 E(kin)=71.885 temperature=4.049 | | Etotal =530.720 grad(E)=0.562 E(BOND)=67.067 E(ANGL)=79.288 | | E(DIHE)=20.993 E(IMPR)=12.509 E(VDW )=269.380 E(ELEC)=672.310 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=8.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3641.275 E(kin)=8826.608 temperature=497.174 | | Etotal =-12467.883 grad(E)=35.912 E(BOND)=3396.511 E(ANGL)=2618.634 | | E(DIHE)=1826.321 E(IMPR)=179.634 E(VDW )=595.912 E(ELEC)=-21194.834 | | E(HARM)=0.000 E(CDIH)=17.410 E(NCS )=0.000 E(NOE )=92.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.329 E(kin)=8873.927 temperature=499.839 | | Etotal =-12550.256 grad(E)=35.975 E(BOND)=3367.529 E(ANGL)=2638.029 | | E(DIHE)=1813.980 E(IMPR)=190.826 E(VDW )=603.101 E(ELEC)=-21276.012 | | E(HARM)=0.000 E(CDIH)=20.262 E(NCS )=0.000 E(NOE )=92.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.929 E(kin)=46.465 temperature=2.617 | | Etotal =52.569 grad(E)=0.176 E(BOND)=48.361 E(ANGL)=43.137 | | E(DIHE)=10.649 E(IMPR)=8.536 E(VDW )=37.384 E(ELEC)=74.087 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=7.881 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4033.791 E(kin)=8861.595 temperature=499.145 | | Etotal =-12895.386 grad(E)=35.897 E(BOND)=3380.199 E(ANGL)=2631.067 | | E(DIHE)=1837.306 E(IMPR)=184.019 E(VDW )=717.873 E(ELEC)=-21760.433 | | E(HARM)=0.000 E(CDIH)=21.249 E(NCS )=0.000 E(NOE )=93.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=554.601 E(kin)=71.088 temperature=4.004 | | Etotal =524.853 grad(E)=0.552 E(BOND)=66.470 E(ANGL)=78.177 | | E(DIHE)=21.220 E(IMPR)=12.452 E(VDW )=265.081 E(ELEC)=666.272 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=8.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3665.295 E(kin)=8978.884 temperature=505.751 | | Etotal =-12644.179 grad(E)=35.821 E(BOND)=3432.353 E(ANGL)=2615.233 | | E(DIHE)=1843.427 E(IMPR)=185.729 E(VDW )=676.826 E(ELEC)=-21526.099 | | E(HARM)=0.000 E(CDIH)=22.099 E(NCS )=0.000 E(NOE )=106.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.456 E(kin)=8883.462 temperature=500.376 | | Etotal =-12479.918 grad(E)=36.008 E(BOND)=3367.373 E(ANGL)=2655.958 | | E(DIHE)=1830.442 E(IMPR)=181.573 E(VDW )=630.793 E(ELEC)=-21262.695 | | E(HARM)=0.000 E(CDIH)=21.014 E(NCS )=0.000 E(NOE )=95.625 | | 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)=27.452 E(kin)=55.062 temperature=3.101 | | Etotal =64.857 grad(E)=0.233 E(BOND)=52.268 E(ANGL)=38.767 | | E(DIHE)=12.747 E(IMPR)=4.903 E(VDW )=36.055 E(ELEC)=99.719 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=9.604 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4016.971 E(kin)=8862.436 temperature=499.192 | | Etotal =-12879.406 grad(E)=35.901 E(BOND)=3379.706 E(ANGL)=2632.024 | | E(DIHE)=1837.042 E(IMPR)=183.925 E(VDW )=714.524 E(ELEC)=-21741.289 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=93.422 | | 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 1300 steps ----------------------- | E(kin)+E(total)=550.322 E(kin)=70.664 temperature=3.980 | | Etotal =520.981 grad(E)=0.544 E(BOND)=66.027 E(ANGL)=77.184 | | E(DIHE)=20.999 E(IMPR)=12.257 E(VDW )=260.568 E(ELEC)=660.597 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=8.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3711.488 E(kin)=8904.110 temperature=501.539 | | Etotal =-12615.598 grad(E)=36.121 E(BOND)=3359.489 E(ANGL)=2580.918 | | E(DIHE)=1871.050 E(IMPR)=173.743 E(VDW )=616.241 E(ELEC)=-21339.379 | | E(HARM)=0.000 E(CDIH)=26.856 E(NCS )=0.000 E(NOE )=95.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.710 E(kin)=8881.588 temperature=500.271 | | Etotal =-12615.299 grad(E)=35.848 E(BOND)=3355.368 E(ANGL)=2635.190 | | E(DIHE)=1847.990 E(IMPR)=185.377 E(VDW )=664.615 E(ELEC)=-21415.767 | | E(HARM)=0.000 E(CDIH)=20.520 E(NCS )=0.000 E(NOE )=91.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.054 E(kin)=58.635 temperature=3.303 | | Etotal =60.505 grad(E)=0.223 E(BOND)=41.608 E(ANGL)=51.556 | | E(DIHE)=11.874 E(IMPR)=7.584 E(VDW )=31.161 E(ELEC)=69.759 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=9.923 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-4006.480 E(kin)=8863.145 temperature=499.232 | | Etotal =-12869.625 grad(E)=35.899 E(BOND)=3378.804 E(ANGL)=2632.141 | | E(DIHE)=1837.447 E(IMPR)=183.979 E(VDW )=712.675 E(ELEC)=-21729.233 | | E(HARM)=0.000 E(CDIH)=21.214 E(NCS )=0.000 E(NOE )=93.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=542.720 E(kin)=70.348 temperature=3.962 | | Etotal =513.801 grad(E)=0.535 E(BOND)=65.447 E(ANGL)=76.390 | | E(DIHE)=20.836 E(IMPR)=12.119 E(VDW )=255.941 E(ELEC)=651.295 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=8.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3619.291 E(kin)=8787.957 temperature=494.997 | | Etotal =-12407.248 grad(E)=36.395 E(BOND)=3365.889 E(ANGL)=2687.491 | | E(DIHE)=1823.522 E(IMPR)=188.947 E(VDW )=648.522 E(ELEC)=-21236.692 | | E(HARM)=0.000 E(CDIH)=27.750 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)=-3650.571 E(kin)=8862.831 temperature=499.214 | | Etotal =-12513.402 grad(E)=35.965 E(BOND)=3376.217 E(ANGL)=2656.643 | | E(DIHE)=1839.969 E(IMPR)=184.163 E(VDW )=605.277 E(ELEC)=-21283.552 | | E(HARM)=0.000 E(CDIH)=22.565 E(NCS )=0.000 E(NOE )=85.316 | | 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)=44.064 E(kin)=42.198 temperature=2.377 | | Etotal =53.826 grad(E)=0.169 E(BOND)=38.953 E(ANGL)=48.713 | | E(DIHE)=12.317 E(IMPR)=6.090 E(VDW )=27.653 E(ELEC)=50.194 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=11.043 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3993.769 E(kin)=8863.134 temperature=499.231 | | Etotal =-12856.902 grad(E)=35.902 E(BOND)=3378.712 E(ANGL)=2633.016 | | E(DIHE)=1837.537 E(IMPR)=183.985 E(VDW )=708.840 E(ELEC)=-21713.316 | | E(HARM)=0.000 E(CDIH)=21.262 E(NCS )=0.000 E(NOE )=93.061 | | 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 1400 steps ----------------------- | E(kin)+E(total)=537.082 E(kin)=69.539 temperature=3.917 | | Etotal =508.957 grad(E)=0.527 E(BOND)=64.690 E(ANGL)=75.713 | | E(DIHE)=20.598 E(IMPR)=11.957 E(VDW )=252.172 E(ELEC)=644.955 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=9.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3522.331 E(kin)=8844.876 temperature=498.203 | | Etotal =-12367.207 grad(E)=36.091 E(BOND)=3323.788 E(ANGL)=2700.122 | | E(DIHE)=1844.221 E(IMPR)=196.073 E(VDW )=554.657 E(ELEC)=-21123.682 | | E(HARM)=0.000 E(CDIH)=24.340 E(NCS )=0.000 E(NOE )=113.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.283 E(kin)=8865.403 temperature=499.359 | | Etotal =-12476.686 grad(E)=36.054 E(BOND)=3367.439 E(ANGL)=2662.650 | | E(DIHE)=1830.687 E(IMPR)=190.398 E(VDW )=608.104 E(ELEC)=-21250.366 | | E(HARM)=0.000 E(CDIH)=22.171 E(NCS )=0.000 E(NOE )=92.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.561 E(kin)=43.478 temperature=2.449 | | Etotal =58.057 grad(E)=0.193 E(BOND)=42.170 E(ANGL)=37.092 | | E(DIHE)=7.966 E(IMPR)=3.219 E(VDW )=54.112 E(ELEC)=81.624 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=10.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3980.579 E(kin)=8863.212 temperature=499.236 | | Etotal =-12843.791 grad(E)=35.907 E(BOND)=3378.323 E(ANGL)=2634.038 | | E(DIHE)=1837.301 E(IMPR)=184.206 E(VDW )=705.366 E(ELEC)=-21697.352 | | E(HARM)=0.000 E(CDIH)=21.293 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 1450 steps ----------------------- | E(kin)+E(total)=532.357 E(kin)=68.807 temperature=3.876 | | Etotal =505.009 grad(E)=0.519 E(BOND)=64.078 E(ANGL)=74.910 | | E(DIHE)=20.332 E(IMPR)=11.822 E(VDW )=248.670 E(ELEC)=639.522 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3662.595 E(kin)=8777.948 temperature=494.433 | | Etotal =-12440.543 grad(E)=36.209 E(BOND)=3388.630 E(ANGL)=2631.063 | | E(DIHE)=1843.216 E(IMPR)=187.273 E(VDW )=525.531 E(ELEC)=-21128.304 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=98.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.686 E(kin)=8893.378 temperature=500.935 | | Etotal =-12495.064 grad(E)=36.043 E(BOND)=3368.759 E(ANGL)=2655.683 | | E(DIHE)=1842.238 E(IMPR)=188.354 E(VDW )=525.294 E(ELEC)=-21190.659 | | E(HARM)=0.000 E(CDIH)=20.984 E(NCS )=0.000 E(NOE )=94.283 | | 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)=62.281 E(kin)=53.635 temperature=3.021 | | Etotal =75.592 grad(E)=0.250 E(BOND)=43.260 E(ANGL)=46.561 | | E(DIHE)=7.814 E(IMPR)=7.621 E(VDW )=29.884 E(ELEC)=48.048 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3967.950 E(kin)=8864.218 temperature=499.292 | | Etotal =-12832.167 grad(E)=35.911 E(BOND)=3378.004 E(ANGL)=2634.760 | | E(DIHE)=1837.465 E(IMPR)=184.345 E(VDW )=699.364 E(ELEC)=-21680.462 | | E(HARM)=0.000 E(CDIH)=21.283 E(NCS )=0.000 E(NOE )=93.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=527.932 E(kin)=68.569 temperature=3.862 | | Etotal =500.642 grad(E)=0.513 E(BOND)=63.517 E(ANGL)=74.241 | | E(DIHE)=20.061 E(IMPR)=11.730 E(VDW )=246.678 E(ELEC)=635.378 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3734.572 E(kin)=8922.404 temperature=502.570 | | Etotal =-12656.976 grad(E)=35.277 E(BOND)=3349.296 E(ANGL)=2583.629 | | E(DIHE)=1824.183 E(IMPR)=174.568 E(VDW )=610.658 E(ELEC)=-21309.895 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=94.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.386 E(kin)=8886.728 temperature=500.560 | | Etotal =-12567.114 grad(E)=35.898 E(BOND)=3351.624 E(ANGL)=2650.276 | | E(DIHE)=1824.247 E(IMPR)=179.163 E(VDW )=559.924 E(ELEC)=-21248.203 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=95.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.053 E(kin)=56.145 temperature=3.162 | | Etotal =72.541 grad(E)=0.366 E(BOND)=50.988 E(ANGL)=65.561 | | E(DIHE)=12.358 E(IMPR)=4.392 E(VDW )=33.058 E(ELEC)=72.378 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3958.673 E(kin)=8864.944 temperature=499.333 | | Etotal =-12823.617 grad(E)=35.911 E(BOND)=3377.153 E(ANGL)=2635.260 | | E(DIHE)=1837.039 E(IMPR)=184.178 E(VDW )=694.866 E(ELEC)=-21666.518 | | E(HARM)=0.000 E(CDIH)=21.238 E(NCS )=0.000 E(NOE )=93.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=521.886 E(kin)=68.320 temperature=3.848 | | Etotal =494.894 grad(E)=0.509 E(BOND)=63.324 E(ANGL)=74.028 | | E(DIHE)=19.996 E(IMPR)=11.602 E(VDW )=243.987 E(ELEC)=629.829 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=8.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3657.829 E(kin)=8832.974 temperature=497.532 | | Etotal =-12490.803 grad(E)=35.643 E(BOND)=3471.997 E(ANGL)=2546.316 | | E(DIHE)=1823.248 E(IMPR)=191.000 E(VDW )=739.023 E(ELEC)=-21388.178 | | E(HARM)=0.000 E(CDIH)=28.351 E(NCS )=0.000 E(NOE )=97.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3712.971 E(kin)=8865.614 temperature=499.371 | | Etotal =-12578.584 grad(E)=35.850 E(BOND)=3347.705 E(ANGL)=2618.067 | | E(DIHE)=1831.338 E(IMPR)=187.836 E(VDW )=719.228 E(ELEC)=-21394.234 | | E(HARM)=0.000 E(CDIH)=22.940 E(NCS )=0.000 E(NOE )=88.536 | | 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)=32.504 E(kin)=67.538 temperature=3.804 | | Etotal =79.342 grad(E)=0.437 E(BOND)=67.711 E(ANGL)=57.428 | | E(DIHE)=11.985 E(IMPR)=7.553 E(VDW )=50.881 E(ELEC)=95.221 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3950.995 E(kin)=8864.965 temperature=499.334 | | Etotal =-12815.960 grad(E)=35.909 E(BOND)=3376.233 E(ANGL)=2634.723 | | E(DIHE)=1836.861 E(IMPR)=184.292 E(VDW )=695.627 E(ELEC)=-21658.009 | | E(HARM)=0.000 E(CDIH)=21.292 E(NCS )=0.000 E(NOE )=93.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=515.475 E(kin)=68.295 temperature=3.847 | | Etotal =489.163 grad(E)=0.507 E(BOND)=63.672 E(ANGL)=73.627 | | E(DIHE)=19.819 E(IMPR)=11.515 E(VDW )=240.350 E(ELEC)=621.945 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=9.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3677.807 E(kin)=8950.955 temperature=504.178 | | Etotal =-12628.762 grad(E)=35.583 E(BOND)=3350.360 E(ANGL)=2603.974 | | E(DIHE)=1806.166 E(IMPR)=188.173 E(VDW )=652.918 E(ELEC)=-21350.662 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=105.260 | | 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)=-3645.633 E(kin)=8883.504 temperature=500.379 | | Etotal =-12529.137 grad(E)=35.846 E(BOND)=3348.206 E(ANGL)=2622.215 | | E(DIHE)=1828.166 E(IMPR)=178.602 E(VDW )=660.341 E(ELEC)=-21275.237 | | E(HARM)=0.000 E(CDIH)=21.279 E(NCS )=0.000 E(NOE )=87.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.210 E(kin)=52.034 temperature=2.931 | | Etotal =57.948 grad(E)=0.304 E(BOND)=52.498 E(ANGL)=51.004 | | E(DIHE)=17.078 E(IMPR)=8.889 E(VDW )=31.087 E(ELEC)=48.901 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=4.714 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3941.742 E(kin)=8865.526 temperature=499.366 | | Etotal =-12807.268 grad(E)=35.907 E(BOND)=3375.384 E(ANGL)=2634.344 | | E(DIHE)=1836.597 E(IMPR)=184.119 E(VDW )=694.558 E(ELEC)=-21646.410 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=92.849 | | 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 1650 steps ----------------------- | E(kin)+E(total)=510.313 E(kin)=67.934 temperature=3.827 | | Etotal =484.302 grad(E)=0.502 E(BOND)=63.544 E(ANGL)=73.076 | | E(DIHE)=19.798 E(IMPR)=11.486 E(VDW )=236.819 E(ELEC)=616.013 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3714.256 E(kin)=8841.086 temperature=497.989 | | Etotal =-12555.342 grad(E)=36.001 E(BOND)=3373.438 E(ANGL)=2595.692 | | E(DIHE)=1834.276 E(IMPR)=197.520 E(VDW )=578.947 E(ELEC)=-21236.179 | | E(HARM)=0.000 E(CDIH)=22.827 E(NCS )=0.000 E(NOE )=78.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3731.168 E(kin)=8881.068 temperature=500.241 | | Etotal =-12612.236 grad(E)=35.688 E(BOND)=3312.715 E(ANGL)=2586.664 | | E(DIHE)=1824.476 E(IMPR)=179.976 E(VDW )=551.079 E(ELEC)=-21181.941 | | E(HARM)=0.000 E(CDIH)=22.489 E(NCS )=0.000 E(NOE )=92.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.749 E(kin)=55.597 temperature=3.132 | | Etotal =54.773 grad(E)=0.261 E(BOND)=48.574 E(ANGL)=42.267 | | E(DIHE)=13.316 E(IMPR)=10.805 E(VDW )=48.214 E(ELEC)=72.252 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=8.579 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3935.548 E(kin)=8865.984 temperature=499.392 | | Etotal =-12801.532 grad(E)=35.901 E(BOND)=3373.541 E(ANGL)=2632.942 | | E(DIHE)=1836.241 E(IMPR)=183.998 E(VDW )=690.338 E(ELEC)=-21632.749 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=92.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=504.023 E(kin)=67.655 temperature=3.811 | | Etotal =478.356 grad(E)=0.498 E(BOND)=64.036 E(ANGL)=72.804 | | E(DIHE)=19.744 E(IMPR)=11.488 E(VDW )=234.712 E(ELEC)=612.064 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=8.957 | | 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 768226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3639.804 E(kin)=8918.516 temperature=502.351 | | Etotal =-12558.321 grad(E)=35.782 E(BOND)=3248.186 E(ANGL)=2627.845 | | E(DIHE)=1781.903 E(IMPR)=203.088 E(VDW )=756.165 E(ELEC)=-21296.561 | | E(HARM)=0.000 E(CDIH)=22.125 E(NCS )=0.000 E(NOE )=98.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.362 E(kin)=8868.002 temperature=499.505 | | Etotal =-12524.364 grad(E)=35.815 E(BOND)=3334.596 E(ANGL)=2604.562 | | E(DIHE)=1814.073 E(IMPR)=189.792 E(VDW )=666.222 E(ELEC)=-21248.138 | | E(HARM)=0.000 E(CDIH)=24.112 E(NCS )=0.000 E(NOE )=90.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.182 E(kin)=46.280 temperature=2.607 | | Etotal =45.831 grad(E)=0.193 E(BOND)=51.490 E(ANGL)=39.303 | | E(DIHE)=16.974 E(IMPR)=4.144 E(VDW )=51.950 E(ELEC)=38.558 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3927.572 E(kin)=8866.041 temperature=499.395 | | Etotal =-12793.613 grad(E)=35.898 E(BOND)=3372.428 E(ANGL)=2632.131 | | E(DIHE)=1835.608 E(IMPR)=184.163 E(VDW )=689.649 E(ELEC)=-21621.761 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=92.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=498.964 E(kin)=67.139 temperature=3.782 | | Etotal =473.792 grad(E)=0.493 E(BOND)=64.041 E(ANGL)=72.218 | | E(DIHE)=20.014 E(IMPR)=11.385 E(VDW )=231.537 E(ELEC)=606.686 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3701.529 E(kin)=8967.395 temperature=505.104 | | Etotal =-12668.924 grad(E)=35.672 E(BOND)=3308.551 E(ANGL)=2492.563 | | E(DIHE)=1809.503 E(IMPR)=200.260 E(VDW )=603.633 E(ELEC)=-21198.654 | | E(HARM)=0.000 E(CDIH)=22.038 E(NCS )=0.000 E(NOE )=93.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.137 E(kin)=8886.094 temperature=500.525 | | Etotal =-12585.231 grad(E)=35.759 E(BOND)=3328.933 E(ANGL)=2601.602 | | E(DIHE)=1792.674 E(IMPR)=199.333 E(VDW )=631.248 E(ELEC)=-21255.345 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=94.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.806 E(kin)=61.340 temperature=3.455 | | Etotal =58.632 grad(E)=0.159 E(BOND)=51.513 E(ANGL)=46.256 | | E(DIHE)=10.281 E(IMPR)=7.122 E(VDW )=45.538 E(ELEC)=51.342 | | E(HARM)=0.000 E(CDIH)=5.227 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3921.226 E(kin)=8866.598 temperature=499.426 | | Etotal =-12787.825 grad(E)=35.894 E(BOND)=3371.220 E(ANGL)=2631.283 | | E(DIHE)=1834.415 E(IMPR)=184.585 E(VDW )=688.026 E(ELEC)=-21611.582 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=92.811 | | 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 1800 steps ----------------------- | E(kin)+E(total)=493.437 E(kin)=67.066 temperature=3.778 | | Etotal =468.520 grad(E)=0.487 E(BOND)=64.126 E(ANGL)=71.800 | | E(DIHE)=21.028 E(IMPR)=11.560 E(VDW )=228.626 E(ELEC)=601.284 | | E(HARM)=0.000 E(CDIH)=5.499 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 | ------------------------------------------------------------------------------- NBONDS: found 768928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3718.608 E(kin)=8951.862 temperature=504.229 | | Etotal =-12670.470 grad(E)=35.658 E(BOND)=3325.903 E(ANGL)=2520.450 | | E(DIHE)=1816.654 E(IMPR)=194.586 E(VDW )=570.411 E(ELEC)=-21197.123 | | E(HARM)=0.000 E(CDIH)=19.888 E(NCS )=0.000 E(NOE )=78.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.646 E(kin)=8878.710 temperature=500.109 | | Etotal =-12613.356 grad(E)=35.727 E(BOND)=3310.261 E(ANGL)=2584.961 | | E(DIHE)=1813.548 E(IMPR)=197.145 E(VDW )=581.520 E(ELEC)=-21204.981 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=85.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.251 E(kin)=49.851 temperature=2.808 | | Etotal =49.353 grad(E)=0.191 E(BOND)=48.820 E(ANGL)=31.883 | | E(DIHE)=6.428 E(IMPR)=5.832 E(VDW )=27.321 E(ELEC)=57.637 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=7.234 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3916.184 E(kin)=8866.926 temperature=499.445 | | Etotal =-12783.109 grad(E)=35.890 E(BOND)=3369.572 E(ANGL)=2630.031 | | E(DIHE)=1833.851 E(IMPR)=184.924 E(VDW )=685.148 E(ELEC)=-21600.593 | | E(HARM)=0.000 E(CDIH)=21.336 E(NCS )=0.000 E(NOE )=92.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=487.673 E(kin)=66.688 temperature=3.756 | | Etotal =463.082 grad(E)=0.482 E(BOND)=64.523 E(ANGL)=71.413 | | E(DIHE)=21.042 E(IMPR)=11.623 E(VDW )=226.220 E(ELEC)=596.832 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3802.122 E(kin)=8833.394 temperature=497.556 | | Etotal =-12635.516 grad(E)=35.861 E(BOND)=3399.680 E(ANGL)=2582.041 | | E(DIHE)=1815.014 E(IMPR)=185.393 E(VDW )=647.917 E(ELEC)=-21369.809 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=88.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3759.162 E(kin)=8884.626 temperature=500.442 | | Etotal =-12643.788 grad(E)=35.656 E(BOND)=3309.966 E(ANGL)=2586.978 | | E(DIHE)=1802.424 E(IMPR)=188.293 E(VDW )=578.039 E(ELEC)=-21214.908 | | E(HARM)=0.000 E(CDIH)=19.659 E(NCS )=0.000 E(NOE )=85.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.475 E(kin)=52.129 temperature=2.936 | | Etotal =60.308 grad(E)=0.264 E(BOND)=42.673 E(ANGL)=45.442 | | E(DIHE)=6.076 E(IMPR)=4.376 E(VDW )=32.874 E(ELEC)=51.477 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3912.051 E(kin)=8867.391 temperature=499.471 | | Etotal =-12779.443 grad(E)=35.884 E(BOND)=3368.004 E(ANGL)=2628.898 | | E(DIHE)=1833.024 E(IMPR)=185.013 E(VDW )=682.329 E(ELEC)=-21590.444 | | E(HARM)=0.000 E(CDIH)=21.292 E(NCS )=0.000 E(NOE )=92.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=481.899 E(kin)=66.406 temperature=3.740 | | Etotal =457.597 grad(E)=0.479 E(BOND)=64.750 E(ANGL)=71.186 | | E(DIHE)=21.387 E(IMPR)=11.504 E(VDW )=223.945 E(ELEC)=592.212 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=9.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3729.035 E(kin)=8806.764 temperature=496.056 | | Etotal =-12535.799 grad(E)=35.836 E(BOND)=3361.219 E(ANGL)=2618.546 | | E(DIHE)=1805.494 E(IMPR)=198.799 E(VDW )=703.675 E(ELEC)=-21314.598 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=70.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3774.600 E(kin)=8867.189 temperature=499.460 | | Etotal =-12641.789 grad(E)=35.605 E(BOND)=3297.574 E(ANGL)=2588.314 | | E(DIHE)=1810.334 E(IMPR)=186.791 E(VDW )=660.809 E(ELEC)=-21292.826 | | E(HARM)=0.000 E(CDIH)=18.579 E(NCS )=0.000 E(NOE )=88.637 | | 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)=24.102 E(kin)=35.761 temperature=2.014 | | Etotal =45.790 grad(E)=0.236 E(BOND)=49.521 E(ANGL)=34.587 | | E(DIHE)=5.148 E(IMPR)=6.255 E(VDW )=24.106 E(ELEC)=29.566 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=12.908 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3908.527 E(kin)=8867.386 temperature=499.471 | | Etotal =-12775.913 grad(E)=35.877 E(BOND)=3366.198 E(ANGL)=2627.857 | | E(DIHE)=1832.442 E(IMPR)=185.058 E(VDW )=681.777 E(ELEC)=-21582.812 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=92.344 | | 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 1950 steps ----------------------- | E(kin)+E(total)=476.192 E(kin)=65.799 temperature=3.706 | | Etotal =452.275 grad(E)=0.476 E(BOND)=65.360 E(ANGL)=70.777 | | E(DIHE)=21.429 E(IMPR)=11.403 E(VDW )=221.115 E(ELEC)=586.480 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.172 | | 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 765874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3644.787 E(kin)=8947.826 temperature=504.002 | | Etotal =-12592.613 grad(E)=35.552 E(BOND)=3280.142 E(ANGL)=2569.321 | | E(DIHE)=1807.690 E(IMPR)=202.732 E(VDW )=518.567 E(ELEC)=-21083.700 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=96.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.993 E(kin)=8868.300 temperature=499.522 | | Etotal =-12579.293 grad(E)=35.651 E(BOND)=3312.808 E(ANGL)=2567.024 | | E(DIHE)=1810.647 E(IMPR)=192.392 E(VDW )=589.500 E(ELEC)=-21162.032 | | E(HARM)=0.000 E(CDIH)=19.513 E(NCS )=0.000 E(NOE )=90.854 | | 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)=27.197 E(kin)=47.891 temperature=2.698 | | Etotal =55.464 grad(E)=0.186 E(BOND)=54.170 E(ANGL)=37.543 | | E(DIHE)=9.181 E(IMPR)=10.648 E(VDW )=66.261 E(ELEC)=76.172 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=10.056 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3903.589 E(kin)=8867.409 temperature=499.472 | | Etotal =-12770.998 grad(E)=35.871 E(BOND)=3364.863 E(ANGL)=2626.336 | | E(DIHE)=1831.897 E(IMPR)=185.242 E(VDW )=679.470 E(ELEC)=-21572.293 | | E(HARM)=0.000 E(CDIH)=21.180 E(NCS )=0.000 E(NOE )=92.307 | | 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 2000 steps ----------------------- | E(kin)+E(total)=471.232 E(kin)=65.411 temperature=3.684 | | Etotal =447.725 grad(E)=0.473 E(BOND)=65.635 E(ANGL)=70.778 | | E(DIHE)=21.481 E(IMPR)=11.442 E(VDW )=219.059 E(ELEC)=582.941 | | E(HARM)=0.000 E(CDIH)=5.501 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.02271 0.05221 0.00020 ang. mom. [amu A/ps] : 90967.69831-224955.07970 94855.80661 kin. ener. [Kcal/mol] : 1.15357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/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 15034 exclusions, 5043 interactions(1-4) and 9991 GB exclusions NBONDS: found 765286 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)=-827.476 E(kin)=8952.112 temperature=504.243 | | Etotal =-9779.588 grad(E)=45.153 E(BOND)=4748.171 E(ANGL)=2628.099 | | E(DIHE)=3012.816 E(IMPR)=283.825 E(VDW )=518.567 E(ELEC)=-21083.700 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=96.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2266.592 E(kin)=8875.835 temperature=499.947 | | Etotal =-11142.426 grad(E)=39.579 E(BOND)=3446.828 E(ANGL)=2599.519 | | E(DIHE)=2876.736 E(IMPR)=233.690 E(VDW )=660.897 E(ELEC)=-21067.944 | | E(HARM)=0.000 E(CDIH)=24.987 E(NCS )=0.000 E(NOE )=82.861 | | 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)=-2064.692 E(kin)=9039.311 temperature=509.155 | | Etotal =-11104.003 grad(E)=39.800 E(BOND)=3511.619 E(ANGL)=2530.496 | | E(DIHE)=2918.029 E(IMPR)=244.322 E(VDW )=575.965 E(ELEC)=-21003.136 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=99.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=350.398 E(kin)=293.392 temperature=16.526 | | Etotal =188.837 grad(E)=1.083 E(BOND)=159.192 E(ANGL)=85.221 | | E(DIHE)=36.922 E(IMPR)=18.693 E(VDW )=44.655 E(ELEC)=41.348 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=10.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2379.804 E(kin)=8915.124 temperature=502.160 | | Etotal =-11294.928 grad(E)=39.170 E(BOND)=3402.397 E(ANGL)=2547.394 | | E(DIHE)=2879.516 E(IMPR)=229.600 E(VDW )=598.236 E(ELEC)=-21050.196 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=82.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2377.539 E(kin)=8893.034 temperature=500.915 | | Etotal =-11270.573 grad(E)=39.372 E(BOND)=3430.320 E(ANGL)=2494.910 | | E(DIHE)=2881.131 E(IMPR)=227.516 E(VDW )=617.590 E(ELEC)=-21039.219 | | E(HARM)=0.000 E(CDIH)=25.705 E(NCS )=0.000 E(NOE )=91.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.737 E(kin)=80.395 temperature=4.528 | | Etotal =78.256 grad(E)=0.359 E(BOND)=68.580 E(ANGL)=42.606 | | E(DIHE)=13.369 E(IMPR)=6.882 E(VDW )=23.070 E(ELEC)=58.885 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=9.884 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2221.116 E(kin)=8966.172 temperature=505.035 | | Etotal =-11187.288 grad(E)=39.586 E(BOND)=3470.970 E(ANGL)=2512.703 | | E(DIHE)=2899.580 E(IMPR)=235.919 E(VDW )=596.778 E(ELEC)=-21021.178 | | E(HARM)=0.000 E(CDIH)=22.290 E(NCS )=0.000 E(NOE )=95.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=294.873 E(kin)=227.201 temperature=12.798 | | Etotal =166.817 grad(E)=0.835 E(BOND)=129.132 E(ANGL)=69.682 | | E(DIHE)=33.337 E(IMPR)=16.401 E(VDW )=41.186 E(ELEC)=53.982 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=11.165 | | 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 767512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2387.327 E(kin)=8992.867 temperature=506.539 | | Etotal =-11380.194 grad(E)=39.556 E(BOND)=3389.649 E(ANGL)=2429.168 | | E(DIHE)=2880.921 E(IMPR)=226.737 E(VDW )=644.597 E(ELEC)=-21090.235 | | E(HARM)=0.000 E(CDIH)=19.614 E(NCS )=0.000 E(NOE )=119.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.146 E(kin)=8882.485 temperature=500.321 | | Etotal =-11235.631 grad(E)=39.230 E(BOND)=3416.089 E(ANGL)=2514.878 | | E(DIHE)=2881.014 E(IMPR)=241.276 E(VDW )=646.900 E(ELEC)=-21055.591 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=98.647 | | 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)=32.872 E(kin)=86.894 temperature=4.894 | | Etotal =92.654 grad(E)=0.438 E(BOND)=69.278 E(ANGL)=53.034 | | E(DIHE)=9.451 E(IMPR)=12.222 E(VDW )=21.894 E(ELEC)=45.904 | | E(HARM)=0.000 E(CDIH)=5.542 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2265.126 E(kin)=8938.276 temperature=503.464 | | Etotal =-11203.402 grad(E)=39.467 E(BOND)=3452.676 E(ANGL)=2513.428 | | E(DIHE)=2893.391 E(IMPR)=237.705 E(VDW )=613.485 E(ELEC)=-21032.649 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=96.650 | | 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 150 steps ----------------------- | E(kin)+E(total)=249.400 E(kin)=196.181 temperature=11.050 | | Etotal =148.098 grad(E)=0.746 E(BOND)=115.697 E(ANGL)=64.619 | | E(DIHE)=29.108 E(IMPR)=15.346 E(VDW )=42.999 E(ELEC)=53.928 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=10.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2374.044 E(kin)=8840.365 temperature=497.949 | | Etotal =-11214.409 grad(E)=39.246 E(BOND)=3369.467 E(ANGL)=2553.546 | | E(DIHE)=2869.097 E(IMPR)=249.477 E(VDW )=660.544 E(ELEC)=-21047.794 | | E(HARM)=0.000 E(CDIH)=30.410 E(NCS )=0.000 E(NOE )=100.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.909 E(kin)=8870.629 temperature=499.653 | | Etotal =-11277.538 grad(E)=39.089 E(BOND)=3391.257 E(ANGL)=2527.875 | | E(DIHE)=2874.740 E(IMPR)=248.078 E(VDW )=693.119 E(ELEC)=-21143.967 | | E(HARM)=0.000 E(CDIH)=24.079 E(NCS )=0.000 E(NOE )=107.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.640 E(kin)=67.747 temperature=3.816 | | Etotal =72.844 grad(E)=0.335 E(BOND)=55.715 E(ANGL)=40.900 | | E(DIHE)=9.489 E(IMPR)=11.589 E(VDW )=27.408 E(ELEC)=50.644 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2300.572 E(kin)=8921.365 temperature=502.511 | | Etotal =-11221.936 grad(E)=39.373 E(BOND)=3437.321 E(ANGL)=2517.040 | | E(DIHE)=2888.728 E(IMPR)=240.298 E(VDW )=633.394 E(ELEC)=-21060.478 | | E(HARM)=0.000 E(CDIH)=22.453 E(NCS )=0.000 E(NOE )=99.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.032 E(kin)=175.700 temperature=9.897 | | Etotal =137.138 grad(E)=0.687 E(BOND)=107.344 E(ANGL)=59.909 | | E(DIHE)=26.892 E(IMPR)=15.178 E(VDW )=52.570 E(ELEC)=71.734 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=11.075 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.08369 -0.01941 0.01091 ang. mom. [amu A/ps] : 11422.07383 236244.17741 -92324.89070 kin. ener. [Kcal/mol] : 2.66921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2655.020 E(kin)=8465.953 temperature=476.859 | | Etotal =-11120.973 grad(E)=38.594 E(BOND)=3297.528 E(ANGL)=2619.130 | | E(DIHE)=2869.097 E(IMPR)=349.268 E(VDW )=660.544 E(ELEC)=-21047.794 | | E(HARM)=0.000 E(CDIH)=30.410 E(NCS )=0.000 E(NOE )=100.844 | | 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 767184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3215.488 E(kin)=8460.195 temperature=476.535 | | Etotal =-11675.683 grad(E)=36.235 E(BOND)=3026.175 E(ANGL)=2320.110 | | E(DIHE)=2849.430 E(IMPR)=284.887 E(VDW )=652.712 E(ELEC)=-20937.562 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=115.748 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3133.571 E(kin)=8498.282 temperature=478.680 | | Etotal =-11631.853 grad(E)=36.403 E(BOND)=3006.839 E(ANGL)=2394.776 | | E(DIHE)=2860.269 E(IMPR)=295.698 E(VDW )=717.966 E(ELEC)=-21035.468 | | E(HARM)=0.000 E(CDIH)=20.772 E(NCS )=0.000 E(NOE )=107.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.319 E(kin)=133.775 temperature=7.535 | | Etotal =110.680 grad(E)=0.728 E(BOND)=73.069 E(ANGL)=64.345 | | E(DIHE)=5.417 E(IMPR)=17.228 E(VDW )=31.423 E(ELEC)=44.665 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=11.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3160.779 E(kin)=8372.696 temperature=471.606 | | Etotal =-11533.475 grad(E)=35.954 E(BOND)=3023.970 E(ANGL)=2370.403 | | E(DIHE)=2869.853 E(IMPR)=281.747 E(VDW )=572.462 E(ELEC)=-20762.811 | | E(HARM)=0.000 E(CDIH)=21.507 E(NCS )=0.000 E(NOE )=89.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3199.992 E(kin)=8422.648 temperature=474.420 | | Etotal =-11622.640 grad(E)=36.315 E(BOND)=2991.017 E(ANGL)=2386.921 | | E(DIHE)=2869.691 E(IMPR)=282.985 E(VDW )=593.909 E(ELEC)=-20861.457 | | E(HARM)=0.000 E(CDIH)=18.668 E(NCS )=0.000 E(NOE )=95.625 | | 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)=18.222 E(kin)=69.747 temperature=3.929 | | Etotal =74.806 grad(E)=0.451 E(BOND)=52.098 E(ANGL)=47.594 | | E(DIHE)=9.277 E(IMPR)=8.189 E(VDW )=32.724 E(ELEC)=49.695 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=11.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3166.782 E(kin)=8460.465 temperature=476.550 | | Etotal =-11627.247 grad(E)=36.359 E(BOND)=2998.928 E(ANGL)=2390.848 | | E(DIHE)=2864.980 E(IMPR)=289.342 E(VDW )=655.937 E(ELEC)=-20948.463 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=101.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.756 E(kin)=113.183 temperature=6.375 | | Etotal =94.574 grad(E)=0.607 E(BOND)=63.947 E(ANGL)=56.728 | | E(DIHE)=8.939 E(IMPR)=14.911 E(VDW )=69.833 E(ELEC)=99.006 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=12.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3116.447 E(kin)=8443.087 temperature=475.571 | | Etotal =-11559.534 grad(E)=36.146 E(BOND)=2956.522 E(ANGL)=2426.051 | | E(DIHE)=2867.938 E(IMPR)=259.217 E(VDW )=490.987 E(ELEC)=-20673.879 | | E(HARM)=0.000 E(CDIH)=23.812 E(NCS )=0.000 E(NOE )=89.818 | | 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)=-3109.210 E(kin)=8430.410 temperature=474.857 | | Etotal =-11539.620 grad(E)=36.378 E(BOND)=2985.718 E(ANGL)=2393.921 | | E(DIHE)=2869.570 E(IMPR)=266.948 E(VDW )=477.837 E(ELEC)=-20649.035 | | E(HARM)=0.000 E(CDIH)=21.368 E(NCS )=0.000 E(NOE )=94.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.120 E(kin)=67.380 temperature=3.795 | | Etotal =69.900 grad(E)=0.416 E(BOND)=46.579 E(ANGL)=46.099 | | E(DIHE)=5.675 E(IMPR)=8.267 E(VDW )=42.575 E(ELEC)=41.046 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=8.161 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3147.591 E(kin)=8450.447 temperature=475.986 | | Etotal =-11598.038 grad(E)=36.365 E(BOND)=2994.525 E(ANGL)=2391.873 | | E(DIHE)=2866.510 E(IMPR)=281.877 E(VDW )=596.571 E(ELEC)=-20848.654 | | E(HARM)=0.000 E(CDIH)=20.269 E(NCS )=0.000 E(NOE )=98.991 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.640 E(kin)=101.264 temperature=5.704 | | Etotal =96.425 grad(E)=0.551 E(BOND)=59.060 E(ANGL)=53.441 | | E(DIHE)=8.288 E(IMPR)=16.806 E(VDW )=104.423 E(ELEC)=164.378 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=12.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2996.764 E(kin)=8461.396 temperature=476.603 | | Etotal =-11458.160 grad(E)=36.174 E(BOND)=2979.565 E(ANGL)=2399.965 | | E(DIHE)=2932.036 E(IMPR)=275.226 E(VDW )=319.078 E(ELEC)=-20499.820 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=112.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3037.669 E(kin)=8418.748 temperature=474.200 | | Etotal =-11456.416 grad(E)=36.430 E(BOND)=2991.710 E(ANGL)=2398.090 | | E(DIHE)=2905.719 E(IMPR)=277.227 E(VDW )=406.987 E(ELEC)=-20557.311 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=100.313 | | 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)=45.776 E(kin)=67.329 temperature=3.792 | | Etotal =74.619 grad(E)=0.342 E(BOND)=42.020 E(ANGL)=41.408 | | E(DIHE)=18.042 E(IMPR)=9.755 E(VDW )=69.212 E(ELEC)=54.799 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3120.111 E(kin)=8442.522 temperature=475.540 | | Etotal =-11562.632 grad(E)=36.382 E(BOND)=2993.821 E(ANGL)=2393.427 | | E(DIHE)=2876.313 E(IMPR)=280.715 E(VDW )=549.175 E(ELEC)=-20775.818 | | E(HARM)=0.000 E(CDIH)=20.414 E(NCS )=0.000 E(NOE )=99.321 | | 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)=94.610 E(kin)=94.934 temperature=5.347 | | Etotal =110.118 grad(E)=0.508 E(BOND)=55.308 E(ANGL)=50.772 | | E(DIHE)=20.522 E(IMPR)=15.482 E(VDW )=126.944 E(ELEC)=192.174 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=11.336 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.06992 -0.00448 -0.00214 ang. mom. [amu A/ps] : 361855.97342 -25709.79478 -44811.79081 kin. ener. [Kcal/mol] : 1.74845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3253.633 E(kin)=8091.039 temperature=455.742 | | Etotal =-11344.672 grad(E)=35.693 E(BOND)=2921.956 E(ANGL)=2460.970 | | E(DIHE)=2932.036 E(IMPR)=385.317 E(VDW )=319.078 E(ELEC)=-20499.820 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=112.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3923.846 E(kin)=8015.678 temperature=451.497 | | Etotal =-11939.524 grad(E)=34.111 E(BOND)=2747.838 E(ANGL)=2287.478 | | E(DIHE)=2877.600 E(IMPR)=296.596 E(VDW )=486.398 E(ELEC)=-20730.641 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=82.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3764.143 E(kin)=8067.831 temperature=454.434 | | Etotal =-11831.974 grad(E)=34.255 E(BOND)=2728.379 E(ANGL)=2259.189 | | E(DIHE)=2890.866 E(IMPR)=326.089 E(VDW )=458.708 E(ELEC)=-20613.372 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=98.396 | | 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)=179.377 E(kin)=92.713 temperature=5.222 | | Etotal =111.264 grad(E)=0.287 E(BOND)=58.336 E(ANGL)=60.258 | | E(DIHE)=14.163 E(IMPR)=20.207 E(VDW )=71.857 E(ELEC)=97.854 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=9.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4047.530 E(kin)=7976.589 temperature=449.295 | | Etotal =-12024.120 grad(E)=33.934 E(BOND)=2760.610 E(ANGL)=2221.050 | | E(DIHE)=2858.016 E(IMPR)=329.358 E(VDW )=560.740 E(ELEC)=-20862.500 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=98.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4005.754 E(kin)=8003.676 temperature=450.821 | | Etotal =-12009.430 grad(E)=33.972 E(BOND)=2702.986 E(ANGL)=2226.304 | | E(DIHE)=2894.036 E(IMPR)=303.582 E(VDW )=551.783 E(ELEC)=-20794.642 | | E(HARM)=0.000 E(CDIH)=19.006 E(NCS )=0.000 E(NOE )=87.515 | | 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)=35.326 E(kin)=50.095 temperature=2.822 | | Etotal =54.293 grad(E)=0.229 E(BOND)=55.386 E(ANGL)=35.026 | | E(DIHE)=12.456 E(IMPR)=7.983 E(VDW )=36.292 E(ELEC)=55.067 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=8.734 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3884.948 E(kin)=8035.754 temperature=452.628 | | Etotal =-11920.702 grad(E)=34.113 E(BOND)=2715.683 E(ANGL)=2242.747 | | E(DIHE)=2892.451 E(IMPR)=314.836 E(VDW )=505.245 E(ELEC)=-20704.007 | | E(HARM)=0.000 E(CDIH)=19.389 E(NCS )=0.000 E(NOE )=92.955 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.935 E(kin)=81.127 temperature=4.570 | | Etotal =124.645 grad(E)=0.296 E(BOND)=58.280 E(ANGL)=51.955 | | E(DIHE)=13.431 E(IMPR)=19.044 E(VDW )=73.526 E(ELEC)=120.493 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=10.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4061.603 E(kin)=8079.672 temperature=455.101 | | Etotal =-12141.275 grad(E)=33.244 E(BOND)=2634.809 E(ANGL)=2138.038 | | E(DIHE)=2896.770 E(IMPR)=293.327 E(VDW )=588.262 E(ELEC)=-20811.021 | | E(HARM)=0.000 E(CDIH)=19.458 E(NCS )=0.000 E(NOE )=99.083 | | 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)=-4082.136 E(kin)=7992.019 temperature=450.164 | | Etotal =-12074.155 grad(E)=33.839 E(BOND)=2690.623 E(ANGL)=2197.048 | | E(DIHE)=2882.621 E(IMPR)=313.625 E(VDW )=603.784 E(ELEC)=-20869.206 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=91.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.089 E(kin)=52.363 temperature=2.949 | | Etotal =54.692 grad(E)=0.300 E(BOND)=49.811 E(ANGL)=49.493 | | E(DIHE)=14.337 E(IMPR)=13.562 E(VDW )=28.002 E(ELEC)=45.787 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=7.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3950.677 E(kin)=8021.176 temperature=451.806 | | Etotal =-11971.853 grad(E)=34.022 E(BOND)=2707.329 E(ANGL)=2227.514 | | E(DIHE)=2889.174 E(IMPR)=314.432 E(VDW )=538.091 E(ELEC)=-20759.073 | | E(HARM)=0.000 E(CDIH)=18.232 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 150 steps ----------------------- | E(kin)+E(total)=172.305 E(kin)=75.675 temperature=4.263 | | Etotal =128.793 grad(E)=0.324 E(BOND)=56.842 E(ANGL)=55.499 | | E(DIHE)=14.500 E(IMPR)=17.419 E(VDW )=77.609 E(ELEC)=128.228 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=9.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4059.718 E(kin)=8110.032 temperature=456.811 | | Etotal =-12169.750 grad(E)=33.466 E(BOND)=2683.989 E(ANGL)=2118.971 | | E(DIHE)=2868.637 E(IMPR)=300.045 E(VDW )=571.423 E(ELEC)=-20832.674 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=100.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4063.394 E(kin)=7990.453 temperature=450.076 | | Etotal =-12053.847 grad(E)=33.818 E(BOND)=2679.653 E(ANGL)=2182.678 | | E(DIHE)=2883.320 E(IMPR)=311.815 E(VDW )=542.528 E(ELEC)=-20779.860 | | E(HARM)=0.000 E(CDIH)=20.700 E(NCS )=0.000 E(NOE )=105.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.599 E(kin)=56.470 temperature=3.181 | | Etotal =59.933 grad(E)=0.358 E(BOND)=45.580 E(ANGL)=33.114 | | E(DIHE)=10.240 E(IMPR)=8.438 E(VDW )=35.465 E(ELEC)=43.438 | | E(HARM)=0.000 E(CDIH)=4.637 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 200 steps ----------------------------- | E(kin)+E(total)=-3978.857 E(kin)=8013.495 temperature=451.374 | | Etotal =-11992.352 grad(E)=33.971 E(BOND)=2700.410 E(ANGL)=2216.305 | | E(DIHE)=2887.711 E(IMPR)=313.778 E(VDW )=539.201 E(ELEC)=-20764.270 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=95.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.371 E(kin)=72.589 temperature=4.089 | | Etotal =120.827 grad(E)=0.345 E(BOND)=55.554 E(ANGL)=54.417 | | E(DIHE)=13.796 E(IMPR)=15.705 E(VDW )=69.538 E(ELEC)=113.510 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=10.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.03605 0.00186 -0.03875 ang. mom. [amu A/ps] : 151954.32363-182708.12911 10836.63040 kin. ener. [Kcal/mol] : 0.99792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4545.289 E(kin)=7495.047 temperature=422.171 | | Etotal =-12040.336 grad(E)=33.109 E(BOND)=2634.939 E(ANGL)=2177.416 | | E(DIHE)=2868.637 E(IMPR)=420.063 E(VDW )=571.423 E(ELEC)=-20832.674 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=100.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4873.607 E(kin)=7592.721 temperature=427.673 | | Etotal =-12466.328 grad(E)=32.100 E(BOND)=2542.858 E(ANGL)=2018.755 | | E(DIHE)=2872.832 E(IMPR)=301.274 E(VDW )=481.776 E(ELEC)=-20791.460 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=89.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4726.398 E(kin)=7586.152 temperature=427.303 | | Etotal =-12312.549 grad(E)=32.685 E(BOND)=2588.411 E(ANGL)=2064.773 | | E(DIHE)=2868.860 E(IMPR)=337.734 E(VDW )=542.293 E(ELEC)=-20831.236 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=100.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.395 E(kin)=62.416 temperature=3.516 | | Etotal =107.039 grad(E)=0.303 E(BOND)=65.550 E(ANGL)=44.241 | | E(DIHE)=6.011 E(IMPR)=34.532 E(VDW )=33.258 E(ELEC)=46.744 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4919.195 E(kin)=7487.591 temperature=421.751 | | Etotal =-12406.786 grad(E)=32.482 E(BOND)=2685.646 E(ANGL)=2020.534 | | E(DIHE)=2856.371 E(IMPR)=318.295 E(VDW )=591.745 E(ELEC)=-20991.977 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=99.699 | | 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)=-4881.902 E(kin)=7549.479 temperature=425.237 | | Etotal =-12431.381 grad(E)=32.536 E(BOND)=2570.038 E(ANGL)=2055.896 | | E(DIHE)=2869.364 E(IMPR)=319.148 E(VDW )=580.491 E(ELEC)=-20935.703 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=91.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.877 E(kin)=51.441 temperature=2.898 | | Etotal =54.543 grad(E)=0.241 E(BOND)=65.887 E(ANGL)=27.366 | | E(DIHE)=11.749 E(IMPR)=17.380 E(VDW )=35.415 E(ELEC)=69.726 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=9.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4804.150 E(kin)=7567.815 temperature=426.270 | | Etotal =-12371.965 grad(E)=32.610 E(BOND)=2579.224 E(ANGL)=2060.334 | | E(DIHE)=2869.112 E(IMPR)=328.441 E(VDW )=561.392 E(ELEC)=-20883.470 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=95.924 | | 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 100 steps ----------------------- | E(kin)+E(total)=107.216 E(kin)=60.060 temperature=3.383 | | Etotal =103.665 grad(E)=0.283 E(BOND)=66.358 E(ANGL)=37.051 | | E(DIHE)=9.336 E(IMPR)=28.873 E(VDW )=39.306 E(ELEC)=79.068 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=8.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4924.595 E(kin)=7596.209 temperature=427.870 | | Etotal =-12520.804 grad(E)=32.507 E(BOND)=2643.891 E(ANGL)=1969.269 | | E(DIHE)=2891.149 E(IMPR)=304.055 E(VDW )=569.723 E(ELEC)=-21015.381 | | E(HARM)=0.000 E(CDIH)=24.096 E(NCS )=0.000 E(NOE )=92.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4911.060 E(kin)=7549.525 temperature=425.240 | | Etotal =-12460.585 grad(E)=32.479 E(BOND)=2560.522 E(ANGL)=2063.472 | | E(DIHE)=2877.018 E(IMPR)=323.855 E(VDW )=579.590 E(ELEC)=-20972.758 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=91.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.601 E(kin)=47.422 temperature=2.671 | | Etotal =47.757 grad(E)=0.249 E(BOND)=56.192 E(ANGL)=35.630 | | E(DIHE)=8.187 E(IMPR)=13.579 E(VDW )=37.308 E(ELEC)=41.532 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4839.786 E(kin)=7561.719 temperature=425.927 | | Etotal =-12401.505 grad(E)=32.567 E(BOND)=2572.990 E(ANGL)=2061.380 | | E(DIHE)=2871.747 E(IMPR)=326.912 E(VDW )=567.458 E(ELEC)=-20913.233 | | E(HARM)=0.000 E(CDIH)=16.918 E(NCS )=0.000 E(NOE )=94.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.234 E(kin)=56.822 temperature=3.201 | | Etotal =98.335 grad(E)=0.279 E(BOND)=63.764 E(ANGL)=36.613 | | E(DIHE)=9.713 E(IMPR)=24.938 E(VDW )=39.592 E(ELEC)=80.712 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4928.493 E(kin)=7439.611 temperature=419.049 | | Etotal =-12368.104 grad(E)=32.676 E(BOND)=2679.735 E(ANGL)=2031.006 | | E(DIHE)=2906.412 E(IMPR)=331.245 E(VDW )=617.521 E(ELEC)=-21052.378 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=92.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4961.250 E(kin)=7541.286 temperature=424.776 | | Etotal =-12502.536 grad(E)=32.397 E(BOND)=2557.346 E(ANGL)=2050.029 | | E(DIHE)=2885.252 E(IMPR)=323.110 E(VDW )=614.560 E(ELEC)=-21041.866 | | E(HARM)=0.000 E(CDIH)=15.672 E(NCS )=0.000 E(NOE )=93.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.284 E(kin)=46.650 temperature=2.628 | | Etotal =49.943 grad(E)=0.257 E(BOND)=55.513 E(ANGL)=37.242 | | E(DIHE)=9.069 E(IMPR)=10.104 E(VDW )=33.975 E(ELEC)=56.954 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=5.462 | | 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)=-4870.152 E(kin)=7556.610 temperature=425.639 | | Etotal =-12426.763 grad(E)=32.524 E(BOND)=2569.079 E(ANGL)=2058.542 | | E(DIHE)=2875.124 E(IMPR)=325.962 E(VDW )=579.234 E(ELEC)=-20945.391 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=94.081 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.453 E(kin)=55.171 temperature=3.108 | | Etotal =98.943 grad(E)=0.284 E(BOND)=62.175 E(ANGL)=37.098 | | E(DIHE)=11.203 E(IMPR)=22.241 E(VDW )=43.361 E(ELEC)=93.804 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.02909 0.02766 0.01020 ang. mom. [amu A/ps] :-268329.16859 33045.85456 42602.29719 kin. ener. [Kcal/mol] : 0.61047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5164.207 E(kin)=7062.957 temperature=397.833 | | Etotal =-12227.164 grad(E)=32.444 E(BOND)=2635.319 E(ANGL)=2083.865 | | E(DIHE)=2906.412 E(IMPR)=463.743 E(VDW )=617.521 E(ELEC)=-21052.378 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=92.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5826.434 E(kin)=7188.018 temperature=404.877 | | Etotal =-13014.452 grad(E)=31.261 E(BOND)=2459.686 E(ANGL)=1858.676 | | E(DIHE)=2872.293 E(IMPR)=310.614 E(VDW )=498.509 E(ELEC)=-21130.326 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=93.261 | | 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)=-5604.543 E(kin)=7184.606 temperature=404.685 | | Etotal =-12789.149 grad(E)=31.552 E(BOND)=2459.102 E(ANGL)=1971.950 | | E(DIHE)=2881.618 E(IMPR)=352.672 E(VDW )=616.902 E(ELEC)=-21178.552 | | E(HARM)=0.000 E(CDIH)=16.079 E(NCS )=0.000 E(NOE )=91.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.446 E(kin)=66.206 temperature=3.729 | | Etotal =186.633 grad(E)=0.301 E(BOND)=48.077 E(ANGL)=50.320 | | E(DIHE)=13.043 E(IMPR)=37.669 E(VDW )=38.722 E(ELEC)=88.582 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=5.973 | | 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 763191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5943.963 E(kin)=7108.119 temperature=400.377 | | Etotal =-13052.082 grad(E)=31.249 E(BOND)=2452.684 E(ANGL)=1964.041 | | E(DIHE)=2870.410 E(IMPR)=335.376 E(VDW )=576.327 E(ELEC)=-21350.721 | | E(HARM)=0.000 E(CDIH)=13.046 E(NCS )=0.000 E(NOE )=86.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5897.641 E(kin)=7114.352 temperature=400.728 | | Etotal =-13011.993 grad(E)=31.278 E(BOND)=2423.140 E(ANGL)=1920.140 | | E(DIHE)=2886.041 E(IMPR)=334.632 E(VDW )=584.649 E(ELEC)=-21268.319 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=90.282 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.966 E(kin)=39.772 temperature=2.240 | | Etotal =40.516 grad(E)=0.193 E(BOND)=49.534 E(ANGL)=31.502 | | E(DIHE)=11.207 E(IMPR)=9.828 E(VDW )=44.155 E(ELEC)=78.899 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=9.093 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5751.092 E(kin)=7149.479 temperature=402.707 | | Etotal =-12900.571 grad(E)=31.415 E(BOND)=2441.121 E(ANGL)=1946.045 | | E(DIHE)=2883.829 E(IMPR)=343.652 E(VDW )=600.776 E(ELEC)=-21223.436 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=90.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.436 E(kin)=64.934 temperature=3.658 | | Etotal =175.076 grad(E)=0.288 E(BOND)=52.017 E(ANGL)=49.328 | | E(DIHE)=12.359 E(IMPR)=28.968 E(VDW )=44.549 E(ELEC)=95.134 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=7.703 | | 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 764150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5964.954 E(kin)=7130.662 temperature=401.647 | | Etotal =-13095.616 grad(E)=31.154 E(BOND)=2419.417 E(ANGL)=1920.180 | | E(DIHE)=2864.070 E(IMPR)=289.041 E(VDW )=712.028 E(ELEC)=-21394.702 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=86.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5979.345 E(kin)=7104.102 temperature=400.151 | | Etotal =-13083.447 grad(E)=31.147 E(BOND)=2423.372 E(ANGL)=1959.169 | | E(DIHE)=2862.747 E(IMPR)=321.822 E(VDW )=622.164 E(ELEC)=-21378.537 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=90.471 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.661 E(kin)=43.055 temperature=2.425 | | Etotal =43.687 grad(E)=0.182 E(BOND)=50.545 E(ANGL)=30.241 | | E(DIHE)=9.674 E(IMPR)=14.510 E(VDW )=33.783 E(ELEC)=43.199 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=4.224 | | 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)=-5827.177 E(kin)=7134.353 temperature=401.855 | | Etotal =-12961.530 grad(E)=31.326 E(BOND)=2435.205 E(ANGL)=1950.420 | | E(DIHE)=2876.802 E(IMPR)=336.375 E(VDW )=607.905 E(ELEC)=-21275.136 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=90.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.277 E(kin)=62.341 temperature=3.511 | | Etotal =168.827 grad(E)=0.287 E(BOND)=52.206 E(ANGL)=44.332 | | E(DIHE)=15.225 E(IMPR)=27.120 E(VDW )=42.487 E(ELEC)=109.552 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5909.643 E(kin)=7126.617 temperature=401.419 | | Etotal =-13036.260 grad(E)=31.198 E(BOND)=2438.411 E(ANGL)=1927.881 | | E(DIHE)=2860.725 E(IMPR)=349.618 E(VDW )=645.221 E(ELEC)=-21371.205 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=97.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5959.910 E(kin)=7095.094 temperature=399.643 | | Etotal =-13055.004 grad(E)=31.138 E(BOND)=2418.633 E(ANGL)=1932.404 | | E(DIHE)=2854.189 E(IMPR)=320.214 E(VDW )=656.478 E(ELEC)=-21347.250 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=95.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.957 E(kin)=40.838 temperature=2.300 | | Etotal =56.370 grad(E)=0.184 E(BOND)=51.692 E(ANGL)=29.593 | | E(DIHE)=10.206 E(IMPR)=22.951 E(VDW )=42.523 E(ELEC)=56.478 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5860.360 E(kin)=7124.538 temperature=401.302 | | Etotal =-12984.898 grad(E)=31.279 E(BOND)=2431.062 E(ANGL)=1945.916 | | E(DIHE)=2871.149 E(IMPR)=332.335 E(VDW )=620.048 E(ELEC)=-21293.165 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=91.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.488 E(kin)=60.173 temperature=3.389 | | Etotal =154.303 grad(E)=0.277 E(BOND)=52.570 E(ANGL)=41.878 | | E(DIHE)=17.198 E(IMPR)=27.061 E(VDW )=47.416 E(ELEC)=103.796 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.04247 0.01037 -0.00668 ang. mom. [amu A/ps] :-126284.80913 21547.61906-133538.96104 kin. ener. [Kcal/mol] : 0.69614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6290.255 E(kin)=6592.399 temperature=371.328 | | Etotal =-12882.654 grad(E)=31.055 E(BOND)=2396.481 E(ANGL)=1983.570 | | E(DIHE)=2860.725 E(IMPR)=489.466 E(VDW )=645.221 E(ELEC)=-21371.205 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=97.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6808.003 E(kin)=6710.031 temperature=377.954 | | Etotal =-13518.034 grad(E)=29.910 E(BOND)=2283.895 E(ANGL)=1791.038 | | E(DIHE)=2837.695 E(IMPR)=310.351 E(VDW )=666.200 E(ELEC)=-21502.115 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=82.718 | | 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)=-6615.165 E(kin)=6722.825 temperature=378.675 | | Etotal =-13337.990 grad(E)=30.312 E(BOND)=2296.019 E(ANGL)=1859.498 | | E(DIHE)=2853.456 E(IMPR)=356.560 E(VDW )=661.341 E(ELEC)=-21476.486 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=94.254 | | 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)=166.816 E(kin)=62.066 temperature=3.496 | | Etotal =146.057 grad(E)=0.280 E(BOND)=46.009 E(ANGL)=43.791 | | E(DIHE)=10.782 E(IMPR)=43.412 E(VDW )=25.547 E(ELEC)=66.814 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=11.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6922.927 E(kin)=6661.219 temperature=375.205 | | Etotal =-13584.147 grad(E)=29.649 E(BOND)=2255.724 E(ANGL)=1825.838 | | E(DIHE)=2855.538 E(IMPR)=318.020 E(VDW )=621.779 E(ELEC)=-21569.852 | | E(HARM)=0.000 E(CDIH)=22.024 E(NCS )=0.000 E(NOE )=86.782 | | 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)=-6850.694 E(kin)=6669.811 temperature=375.689 | | Etotal =-13520.505 grad(E)=30.094 E(BOND)=2259.432 E(ANGL)=1839.643 | | E(DIHE)=2856.248 E(IMPR)=321.408 E(VDW )=622.406 E(ELEC)=-21527.139 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=90.108 | | 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)=29.826 E(kin)=42.051 temperature=2.369 | | Etotal =54.410 grad(E)=0.298 E(BOND)=41.665 E(ANGL)=30.671 | | E(DIHE)=7.949 E(IMPR)=9.871 E(VDW )=23.380 E(ELEC)=51.889 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=7.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6732.929 E(kin)=6696.318 temperature=377.182 | | Etotal =-13429.248 grad(E)=30.203 E(BOND)=2277.725 E(ANGL)=1849.570 | | E(DIHE)=2854.852 E(IMPR)=338.984 E(VDW )=641.874 E(ELEC)=-21501.812 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=92.181 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.009 E(kin)=59.269 temperature=3.338 | | Etotal =143.089 grad(E)=0.309 E(BOND)=47.550 E(ANGL)=39.086 | | E(DIHE)=9.575 E(IMPR)=36.055 E(VDW )=31.283 E(ELEC)=64.959 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=9.922 | | 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 769178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7001.381 E(kin)=6748.078 temperature=380.097 | | Etotal =-13749.459 grad(E)=29.656 E(BOND)=2246.202 E(ANGL)=1739.290 | | E(DIHE)=2849.828 E(IMPR)=324.411 E(VDW )=799.861 E(ELEC)=-21827.948 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=104.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6952.131 E(kin)=6669.803 temperature=375.688 | | Etotal =-13621.934 grad(E)=30.092 E(BOND)=2264.809 E(ANGL)=1833.744 | | E(DIHE)=2858.623 E(IMPR)=323.645 E(VDW )=741.471 E(ELEC)=-21753.358 | | E(HARM)=0.000 E(CDIH)=14.534 E(NCS )=0.000 E(NOE )=94.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.805 E(kin)=49.037 temperature=2.762 | | Etotal =58.282 grad(E)=0.379 E(BOND)=34.104 E(ANGL)=43.727 | | E(DIHE)=5.276 E(IMPR)=15.343 E(VDW )=81.366 E(ELEC)=103.113 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6805.997 E(kin)=6687.480 temperature=376.684 | | Etotal =-13493.477 grad(E)=30.166 E(BOND)=2273.420 E(ANGL)=1844.295 | | E(DIHE)=2856.109 E(IMPR)=333.871 E(VDW )=675.073 E(ELEC)=-21585.661 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=92.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.492 E(kin)=57.443 temperature=3.236 | | Etotal =151.765 grad(E)=0.338 E(BOND)=43.956 E(ANGL)=41.370 | | E(DIHE)=8.576 E(IMPR)=31.581 E(VDW )=71.159 E(ELEC)=142.893 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7000.020 E(kin)=6649.636 temperature=374.552 | | Etotal =-13649.655 grad(E)=29.919 E(BOND)=2311.133 E(ANGL)=1788.111 | | E(DIHE)=2861.415 E(IMPR)=328.289 E(VDW )=600.520 E(ELEC)=-21635.805 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=83.292 | | 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)=-7024.662 E(kin)=6655.541 temperature=374.885 | | Etotal =-13680.203 grad(E)=30.011 E(BOND)=2255.124 E(ANGL)=1810.224 | | E(DIHE)=2855.363 E(IMPR)=326.023 E(VDW )=670.999 E(ELEC)=-21705.881 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=92.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.674 E(kin)=41.979 temperature=2.365 | | Etotal =45.280 grad(E)=0.340 E(BOND)=32.426 E(ANGL)=42.586 | | E(DIHE)=7.942 E(IMPR)=12.278 E(VDW )=46.799 E(ELEC)=58.104 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=10.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6860.663 E(kin)=6679.495 temperature=376.234 | | Etotal =-13540.158 grad(E)=30.127 E(BOND)=2268.846 E(ANGL)=1835.777 | | E(DIHE)=2855.922 E(IMPR)=331.909 E(VDW )=674.054 E(ELEC)=-21615.716 | | E(HARM)=0.000 E(CDIH)=16.302 E(NCS )=0.000 E(NOE )=92.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.976 E(kin)=55.737 temperature=3.139 | | Etotal =155.963 grad(E)=0.345 E(BOND)=42.127 E(ANGL)=44.212 | | E(DIHE)=8.428 E(IMPR)=28.236 E(VDW )=65.942 E(ELEC)=137.360 | | E(HARM)=0.000 E(CDIH)=4.299 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.02044 -0.00444 0.04400 ang. mom. [amu A/ps] : 62136.28275 84640.07398 205274.17098 kin. ener. [Kcal/mol] : 0.84465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7287.753 E(kin)=6219.451 temperature=350.321 | | Etotal =-13507.204 grad(E)=29.837 E(BOND)=2272.342 E(ANGL)=1838.038 | | E(DIHE)=2861.415 E(IMPR)=459.605 E(VDW )=600.520 E(ELEC)=-21635.805 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=83.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7831.438 E(kin)=6299.663 temperature=354.839 | | Etotal =-14131.100 grad(E)=28.715 E(BOND)=2199.844 E(ANGL)=1646.399 | | E(DIHE)=2844.715 E(IMPR)=312.865 E(VDW )=701.632 E(ELEC)=-21946.162 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=95.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7562.578 E(kin)=6281.843 temperature=353.836 | | Etotal =-13844.421 grad(E)=29.450 E(BOND)=2194.232 E(ANGL)=1754.732 | | E(DIHE)=2856.690 E(IMPR)=346.965 E(VDW )=630.464 E(ELEC)=-21741.453 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=99.556 | | 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)=166.032 E(kin)=41.354 temperature=2.329 | | Etotal =168.435 grad(E)=0.346 E(BOND)=27.991 E(ANGL)=51.392 | | E(DIHE)=10.482 E(IMPR)=30.733 E(VDW )=22.946 E(ELEC)=102.571 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=8.978 | | 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 772625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7899.032 E(kin)=6254.209 temperature=352.279 | | Etotal =-14153.241 grad(E)=28.740 E(BOND)=2166.748 E(ANGL)=1659.851 | | E(DIHE)=2880.085 E(IMPR)=300.378 E(VDW )=766.886 E(ELEC)=-22023.255 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=82.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7845.532 E(kin)=6220.547 temperature=350.383 | | Etotal =-14066.079 grad(E)=29.134 E(BOND)=2167.572 E(ANGL)=1699.698 | | E(DIHE)=2857.474 E(IMPR)=314.530 E(VDW )=731.922 E(ELEC)=-21940.617 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=89.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.806 E(kin)=36.813 temperature=2.074 | | Etotal =46.577 grad(E)=0.303 E(BOND)=25.593 E(ANGL)=33.369 | | E(DIHE)=8.910 E(IMPR)=11.279 E(VDW )=21.274 E(ELEC)=41.658 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=3.623 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7704.055 E(kin)=6251.195 temperature=352.109 | | Etotal =-13955.250 grad(E)=29.292 E(BOND)=2180.902 E(ANGL)=1727.215 | | E(DIHE)=2857.082 E(IMPR)=330.748 E(VDW )=681.193 E(ELEC)=-21841.035 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=94.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.491 E(kin)=49.719 temperature=2.801 | | Etotal =165.991 grad(E)=0.361 E(BOND)=29.949 E(ANGL)=51.327 | | E(DIHE)=9.736 E(IMPR)=28.264 E(VDW )=55.344 E(ELEC)=126.668 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7942.111 E(kin)=6200.833 temperature=349.273 | | Etotal =-14142.944 grad(E)=29.023 E(BOND)=2148.076 E(ANGL)=1675.227 | | E(DIHE)=2873.957 E(IMPR)=325.534 E(VDW )=796.476 E(ELEC)=-22059.742 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=89.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7966.273 E(kin)=6218.102 temperature=350.245 | | Etotal =-14184.375 grad(E)=28.973 E(BOND)=2151.282 E(ANGL)=1666.653 | | E(DIHE)=2873.478 E(IMPR)=311.175 E(VDW )=739.864 E(ELEC)=-22031.079 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=93.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.494 E(kin)=41.407 temperature=2.332 | | Etotal =47.589 grad(E)=0.314 E(BOND)=24.632 E(ANGL)=34.843 | | E(DIHE)=7.597 E(IMPR)=9.584 E(VDW )=25.547 E(ELEC)=27.783 | | E(HARM)=0.000 E(CDIH)=2.561 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7791.461 E(kin)=6240.164 temperature=351.488 | | Etotal =-14031.625 grad(E)=29.186 E(BOND)=2171.029 E(ANGL)=1707.028 | | E(DIHE)=2862.547 E(IMPR)=324.223 E(VDW )=700.750 E(ELEC)=-21904.383 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=94.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.762 E(kin)=49.627 temperature=2.795 | | Etotal =175.470 grad(E)=0.378 E(BOND)=31.546 E(ANGL)=54.553 | | E(DIHE)=11.923 E(IMPR)=25.462 E(VDW )=54.995 E(ELEC)=137.767 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=8.253 | | 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 774962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8038.080 E(kin)=6197.074 temperature=349.061 | | Etotal =-14235.153 grad(E)=29.131 E(BOND)=2128.693 E(ANGL)=1728.923 | | E(DIHE)=2855.457 E(IMPR)=317.234 E(VDW )=757.046 E(ELEC)=-22119.292 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=89.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7970.632 E(kin)=6227.285 temperature=350.763 | | Etotal =-14197.917 grad(E)=28.986 E(BOND)=2157.568 E(ANGL)=1686.317 | | E(DIHE)=2864.245 E(IMPR)=319.038 E(VDW )=829.413 E(ELEC)=-22157.652 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=92.461 | | 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)=30.079 E(kin)=33.784 temperature=1.903 | | Etotal =49.735 grad(E)=0.277 E(BOND)=32.602 E(ANGL)=25.949 | | E(DIHE)=11.309 E(IMPR)=7.541 E(VDW )=29.976 E(ELEC)=34.097 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7836.254 E(kin)=6236.944 temperature=351.307 | | Etotal =-14073.198 grad(E)=29.136 E(BOND)=2167.664 E(ANGL)=1701.850 | | E(DIHE)=2862.972 E(IMPR)=322.927 E(VDW )=732.916 E(ELEC)=-21967.700 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=93.682 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.049 E(kin)=46.514 temperature=2.620 | | Etotal =169.987 grad(E)=0.365 E(BOND)=32.343 E(ANGL)=49.808 | | E(DIHE)=11.796 E(IMPR)=22.483 E(VDW )=74.813 E(ELEC)=162.950 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00050 -0.01372 -0.03690 ang. mom. [amu A/ps] : -26364.69965 -51862.87606-273595.67203 kin. ener. [Kcal/mol] : 0.55169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8306.540 E(kin)=5786.043 temperature=325.909 | | Etotal =-14092.583 grad(E)=29.167 E(BOND)=2094.205 E(ANGL)=1779.088 | | E(DIHE)=2855.457 E(IMPR)=444.127 E(VDW )=757.046 E(ELEC)=-22119.292 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=89.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8851.921 E(kin)=5850.639 temperature=329.547 | | Etotal =-14702.560 grad(E)=27.955 E(BOND)=2017.378 E(ANGL)=1612.620 | | E(DIHE)=2871.660 E(IMPR)=301.713 E(VDW )=782.112 E(ELEC)=-22382.068 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=85.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8690.913 E(kin)=5837.582 temperature=328.812 | | Etotal =-14528.495 grad(E)=28.105 E(BOND)=2055.622 E(ANGL)=1615.673 | | E(DIHE)=2865.602 E(IMPR)=319.777 E(VDW )=779.164 E(ELEC)=-22266.912 | | E(HARM)=0.000 E(CDIH)=11.648 E(NCS )=0.000 E(NOE )=90.931 | | 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)=157.831 E(kin)=60.065 temperature=3.383 | | Etotal =115.227 grad(E)=0.266 E(BOND)=36.567 E(ANGL)=37.176 | | E(DIHE)=10.244 E(IMPR)=29.138 E(VDW )=21.952 E(ELEC)=55.915 | | E(HARM)=0.000 E(CDIH)=2.412 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 | ------------------------------------------------------------------------------- NBONDS: found 775638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8982.345 E(kin)=5786.920 temperature=325.958 | | Etotal =-14769.265 grad(E)=28.080 E(BOND)=2082.141 E(ANGL)=1545.196 | | E(DIHE)=2881.518 E(IMPR)=326.660 E(VDW )=908.409 E(ELEC)=-22608.411 | | E(HARM)=0.000 E(CDIH)=8.438 E(NCS )=0.000 E(NOE )=86.783 | | 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)=-8946.167 E(kin)=5785.183 temperature=325.860 | | Etotal =-14731.350 grad(E)=27.829 E(BOND)=2039.006 E(ANGL)=1570.162 | | E(DIHE)=2871.099 E(IMPR)=315.104 E(VDW )=843.453 E(ELEC)=-22472.945 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=90.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.913 E(kin)=41.222 temperature=2.322 | | Etotal =44.177 grad(E)=0.153 E(BOND)=38.091 E(ANGL)=31.698 | | E(DIHE)=7.337 E(IMPR)=16.701 E(VDW )=34.801 E(ELEC)=76.774 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=4.224 | | 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)=-8818.540 E(kin)=5811.383 temperature=327.336 | | Etotal =-14629.922 grad(E)=27.967 E(BOND)=2047.314 E(ANGL)=1592.917 | | E(DIHE)=2868.350 E(IMPR)=317.440 E(VDW )=811.309 E(ELEC)=-22369.928 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=90.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.130 E(kin)=57.793 temperature=3.255 | | Etotal =133.799 grad(E)=0.257 E(BOND)=38.250 E(ANGL)=41.367 | | E(DIHE)=9.324 E(IMPR)=23.863 E(VDW )=43.356 E(ELEC)=122.975 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9086.091 E(kin)=5755.004 temperature=324.160 | | Etotal =-14841.094 grad(E)=27.499 E(BOND)=2043.742 E(ANGL)=1572.326 | | E(DIHE)=2877.300 E(IMPR)=302.207 E(VDW )=863.987 E(ELEC)=-22604.824 | | E(HARM)=0.000 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=90.899 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9035.312 E(kin)=5780.814 temperature=325.614 | | Etotal =-14816.127 grad(E)=27.686 E(BOND)=2027.642 E(ANGL)=1562.249 | | E(DIHE)=2872.003 E(IMPR)=291.129 E(VDW )=901.454 E(ELEC)=-22581.794 | | E(HARM)=0.000 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=95.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.757 E(kin)=29.405 temperature=1.656 | | Etotal =38.652 grad(E)=0.196 E(BOND)=21.033 E(ANGL)=22.750 | | E(DIHE)=9.221 E(IMPR)=9.295 E(VDW )=25.035 E(ELEC)=14.796 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=7.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8890.797 E(kin)=5801.193 temperature=326.762 | | Etotal =-14691.991 grad(E)=27.873 E(BOND)=2040.757 E(ANGL)=1582.694 | | E(DIHE)=2869.568 E(IMPR)=308.670 E(VDW )=841.357 E(ELEC)=-22440.550 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=92.376 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.745 E(kin)=52.178 temperature=2.939 | | Etotal =141.907 grad(E)=0.273 E(BOND)=34.768 E(ANGL)=39.017 | | E(DIHE)=9.448 E(IMPR)=23.712 E(VDW )=57.165 E(ELEC)=141.879 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9133.717 E(kin)=5840.113 temperature=328.954 | | Etotal =-14973.830 grad(E)=27.152 E(BOND)=2005.461 E(ANGL)=1488.454 | | E(DIHE)=2883.309 E(IMPR)=326.073 E(VDW )=883.327 E(ELEC)=-22664.416 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=89.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9097.345 E(kin)=5776.689 temperature=325.382 | | Etotal =-14874.034 grad(E)=27.651 E(BOND)=2019.152 E(ANGL)=1549.661 | | E(DIHE)=2871.259 E(IMPR)=308.902 E(VDW )=808.847 E(ELEC)=-22531.863 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=87.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.239 E(kin)=28.661 temperature=1.614 | | Etotal =35.812 grad(E)=0.235 E(BOND)=24.469 E(ANGL)=26.849 | | E(DIHE)=6.674 E(IMPR)=8.901 E(VDW )=32.399 E(ELEC)=43.659 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8942.434 E(kin)=5795.067 temperature=326.417 | | Etotal =-14737.501 grad(E)=27.818 E(BOND)=2035.355 E(ANGL)=1574.436 | | E(DIHE)=2869.991 E(IMPR)=308.728 E(VDW )=833.229 E(ELEC)=-22463.378 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=91.189 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.254 E(kin)=48.578 temperature=2.736 | | Etotal =147.097 grad(E)=0.281 E(BOND)=33.820 E(ANGL)=39.072 | | E(DIHE)=8.867 E(IMPR)=21.012 E(VDW )=53.958 E(ELEC)=130.909 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=6.064 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.03868 -0.01638 -0.08095 ang. mom. [amu A/ps] : 82864.06158-225539.66464 3387.75664 kin. ener. [Kcal/mol] : 2.95995 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9449.872 E(kin)=5383.796 temperature=303.252 | | Etotal =-14833.668 grad(E)=27.300 E(BOND)=1975.262 E(ANGL)=1531.719 | | E(DIHE)=2883.309 E(IMPR)=453.169 E(VDW )=883.327 E(ELEC)=-22664.416 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=89.188 | | 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 779649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9920.017 E(kin)=5371.752 temperature=302.573 | | Etotal =-15291.770 grad(E)=26.518 E(BOND)=1957.673 E(ANGL)=1462.111 | | E(DIHE)=2859.687 E(IMPR)=274.707 E(VDW )=899.294 E(ELEC)=-22844.555 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=87.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9755.309 E(kin)=5383.505 temperature=303.235 | | Etotal =-15138.814 grad(E)=26.707 E(BOND)=1938.367 E(ANGL)=1464.539 | | E(DIHE)=2863.525 E(IMPR)=308.407 E(VDW )=863.509 E(ELEC)=-22678.110 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=88.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.111 E(kin)=41.516 temperature=2.338 | | Etotal =102.203 grad(E)=0.206 E(BOND)=21.719 E(ANGL)=28.800 | | E(DIHE)=11.771 E(IMPR)=29.682 E(VDW )=34.306 E(ELEC)=77.256 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9990.152 E(kin)=5300.220 temperature=298.544 | | Etotal =-15290.372 grad(E)=26.822 E(BOND)=1966.203 E(ANGL)=1464.953 | | E(DIHE)=2865.246 E(IMPR)=283.477 E(VDW )=870.836 E(ELEC)=-22840.844 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=90.608 | | 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)=-9966.463 E(kin)=5334.073 temperature=300.451 | | Etotal =-15300.536 grad(E)=26.440 E(BOND)=1932.306 E(ANGL)=1448.032 | | E(DIHE)=2863.360 E(IMPR)=286.979 E(VDW )=882.378 E(ELEC)=-22816.835 | | E(HARM)=0.000 E(CDIH)=9.536 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)=17.547 E(kin)=28.481 temperature=1.604 | | Etotal =32.318 grad(E)=0.250 E(BOND)=25.621 E(ANGL)=20.780 | | E(DIHE)=4.728 E(IMPR)=10.526 E(VDW )=14.039 E(ELEC)=16.205 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9860.886 E(kin)=5358.789 temperature=301.843 | | Etotal =-15219.675 grad(E)=26.573 E(BOND)=1935.337 E(ANGL)=1456.285 | | E(DIHE)=2863.443 E(IMPR)=297.693 E(VDW )=872.944 E(ELEC)=-22747.473 | | E(HARM)=0.000 E(CDIH)=10.884 E(NCS )=0.000 E(NOE )=91.212 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.588 E(kin)=43.339 temperature=2.441 | | Etotal =110.831 grad(E)=0.265 E(BOND)=23.943 E(ANGL)=26.434 | | E(DIHE)=8.970 E(IMPR)=24.712 E(VDW )=27.857 E(ELEC)=89.032 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10055.705 E(kin)=5323.084 temperature=299.832 | | Etotal =-15378.788 grad(E)=26.428 E(BOND)=1934.517 E(ANGL)=1484.940 | | E(DIHE)=2874.609 E(IMPR)=273.914 E(VDW )=953.604 E(ELEC)=-22984.217 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=74.467 | | 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)=-10022.040 E(kin)=5333.910 temperature=300.442 | | Etotal =-15355.950 grad(E)=26.351 E(BOND)=1920.875 E(ANGL)=1445.035 | | E(DIHE)=2860.469 E(IMPR)=284.891 E(VDW )=911.794 E(ELEC)=-22880.101 | | E(HARM)=0.000 E(CDIH)=13.018 E(NCS )=0.000 E(NOE )=88.069 | | 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)=20.247 E(kin)=24.237 temperature=1.365 | | Etotal =32.065 grad(E)=0.199 E(BOND)=31.552 E(ANGL)=23.369 | | E(DIHE)=4.507 E(IMPR)=10.610 E(VDW )=36.033 E(ELEC)=67.130 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9914.604 E(kin)=5350.496 temperature=301.376 | | Etotal =-15265.100 grad(E)=26.499 E(BOND)=1930.516 E(ANGL)=1452.535 | | E(DIHE)=2862.451 E(IMPR)=293.426 E(VDW )=885.894 E(ELEC)=-22791.682 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=90.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.147 E(kin)=39.819 temperature=2.243 | | Etotal =112.510 grad(E)=0.266 E(BOND)=27.577 E(ANGL)=26.000 | | E(DIHE)=7.898 E(IMPR)=21.933 E(VDW )=35.854 E(ELEC)=103.419 | | E(HARM)=0.000 E(CDIH)=3.575 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 | ------------------------------------------------------------------------------- NBONDS: found 781577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10180.370 E(kin)=5300.770 temperature=298.575 | | Etotal =-15481.140 grad(E)=26.221 E(BOND)=1916.425 E(ANGL)=1469.965 | | E(DIHE)=2866.217 E(IMPR)=293.804 E(VDW )=965.746 E(ELEC)=-23094.872 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=86.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10146.582 E(kin)=5340.721 temperature=300.825 | | Etotal =-15487.303 grad(E)=26.162 E(BOND)=1914.870 E(ANGL)=1421.471 | | E(DIHE)=2871.414 E(IMPR)=294.087 E(VDW )=1006.648 E(ELEC)=-23097.833 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=92.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.968 E(kin)=32.613 temperature=1.837 | | Etotal =53.738 grad(E)=0.207 E(BOND)=30.568 E(ANGL)=26.210 | | E(DIHE)=9.282 E(IMPR)=7.842 E(VDW )=28.383 E(ELEC)=60.958 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9972.598 E(kin)=5348.052 temperature=301.238 | | Etotal =-15320.651 grad(E)=26.415 E(BOND)=1926.604 E(ANGL)=1444.769 | | E(DIHE)=2864.692 E(IMPR)=293.591 E(VDW )=916.082 E(ELEC)=-22868.220 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=90.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.529 E(kin)=38.379 temperature=2.162 | | Etotal =139.548 grad(E)=0.292 E(BOND)=29.153 E(ANGL)=29.320 | | E(DIHE)=9.132 E(IMPR)=19.397 E(VDW )=62.447 E(ELEC)=162.864 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=7.307 | | 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] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.01637 -0.01673 0.01596 ang. mom. [amu A/ps] : -41434.97628 -20070.54876-195136.34041 kin. ener. [Kcal/mol] : 0.28561 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10477.840 E(kin)=4889.490 temperature=275.409 | | Etotal =-15367.331 grad(E)=26.478 E(BOND)=1888.509 E(ANGL)=1516.649 | | E(DIHE)=2866.217 E(IMPR)=388.845 E(VDW )=965.746 E(ELEC)=-23094.872 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=86.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11036.235 E(kin)=4953.065 temperature=278.990 | | Etotal =-15989.299 grad(E)=25.266 E(BOND)=1837.550 E(ANGL)=1328.501 | | E(DIHE)=2876.138 E(IMPR)=273.397 E(VDW )=988.129 E(ELEC)=-23395.689 | | E(HARM)=0.000 E(CDIH)=16.448 E(NCS )=0.000 E(NOE )=86.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10779.136 E(kin)=4951.439 temperature=278.898 | | Etotal =-15730.575 grad(E)=26.005 E(BOND)=1863.441 E(ANGL)=1392.461 | | E(DIHE)=2869.257 E(IMPR)=298.639 E(VDW )=944.630 E(ELEC)=-23201.422 | | E(HARM)=0.000 E(CDIH)=12.291 E(NCS )=0.000 E(NOE )=90.128 | | 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)=167.483 E(kin)=39.242 temperature=2.210 | | Etotal =159.607 grad(E)=0.320 E(BOND)=34.161 E(ANGL)=34.096 | | E(DIHE)=5.702 E(IMPR)=18.527 E(VDW )=21.616 E(ELEC)=113.132 | | E(HARM)=0.000 E(CDIH)=1.589 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 783318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11121.808 E(kin)=4855.026 temperature=273.468 | | Etotal =-15976.834 grad(E)=25.674 E(BOND)=1871.210 E(ANGL)=1399.856 | | E(DIHE)=2857.773 E(IMPR)=266.483 E(VDW )=976.302 E(ELEC)=-23451.247 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=93.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11083.063 E(kin)=4891.080 temperature=275.499 | | Etotal =-15974.144 grad(E)=25.627 E(BOND)=1840.650 E(ANGL)=1354.439 | | E(DIHE)=2861.602 E(IMPR)=281.215 E(VDW )=1032.554 E(ELEC)=-23448.150 | | E(HARM)=0.000 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=93.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.448 E(kin)=31.384 temperature=1.768 | | Etotal =37.862 grad(E)=0.232 E(BOND)=38.425 E(ANGL)=27.776 | | E(DIHE)=6.786 E(IMPR)=9.327 E(VDW )=24.145 E(ELEC)=34.266 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=5.358 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10931.099 E(kin)=4921.260 temperature=277.198 | | Etotal =-15852.359 grad(E)=25.816 E(BOND)=1852.046 E(ANGL)=1373.450 | | E(DIHE)=2865.429 E(IMPR)=289.927 E(VDW )=988.592 E(ELEC)=-23324.786 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=91.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.435 E(kin)=46.618 temperature=2.626 | | Etotal =168.183 grad(E)=0.337 E(BOND)=38.100 E(ANGL)=36.448 | | E(DIHE)=7.344 E(IMPR)=17.059 E(VDW )=49.576 E(ELEC)=149.014 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11158.730 E(kin)=4841.322 temperature=272.696 | | Etotal =-16000.052 grad(E)=25.733 E(BOND)=1855.930 E(ANGL)=1320.772 | | E(DIHE)=2851.463 E(IMPR)=296.828 E(VDW )=977.145 E(ELEC)=-23412.984 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=98.939 | | 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)=-11118.951 E(kin)=4887.272 temperature=275.284 | | Etotal =-16006.223 grad(E)=25.539 E(BOND)=1833.386 E(ANGL)=1355.869 | | E(DIHE)=2857.059 E(IMPR)=275.730 E(VDW )=1010.507 E(ELEC)=-23439.585 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=92.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.818 E(kin)=33.091 temperature=1.864 | | Etotal =41.212 grad(E)=0.198 E(BOND)=29.938 E(ANGL)=38.286 | | E(DIHE)=4.488 E(IMPR)=10.524 E(VDW )=29.745 E(ELEC)=31.953 | | E(HARM)=0.000 E(CDIH)=2.093 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10993.716 E(kin)=4909.931 temperature=276.560 | | Etotal =-15903.647 grad(E)=25.724 E(BOND)=1845.826 E(ANGL)=1367.590 | | E(DIHE)=2862.639 E(IMPR)=285.195 E(VDW )=995.897 E(ELEC)=-23363.052 | | E(HARM)=0.000 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=91.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.637 E(kin)=45.503 temperature=2.563 | | Etotal =157.111 grad(E)=0.326 E(BOND)=36.659 E(ANGL)=37.986 | | E(DIHE)=7.631 E(IMPR)=16.605 E(VDW )=45.168 E(ELEC)=134.434 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11211.513 E(kin)=4887.284 temperature=275.285 | | Etotal =-16098.797 grad(E)=25.343 E(BOND)=1801.983 E(ANGL)=1344.630 | | E(DIHE)=2850.454 E(IMPR)=292.365 E(VDW )=1090.324 E(ELEC)=-23578.776 | | E(HARM)=0.000 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=92.540 | | 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)=-11189.252 E(kin)=4889.222 temperature=275.394 | | Etotal =-16078.474 grad(E)=25.425 E(BOND)=1823.326 E(ANGL)=1346.508 | | E(DIHE)=2852.113 E(IMPR)=281.437 E(VDW )=1043.989 E(ELEC)=-23528.179 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=91.210 | | 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)=31.148 E(kin)=30.397 temperature=1.712 | | Etotal =41.455 grad(E)=0.238 E(BOND)=32.380 E(ANGL)=23.904 | | E(DIHE)=4.161 E(IMPR)=9.554 E(VDW )=30.103 E(ELEC)=67.905 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.473 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11042.600 E(kin)=4904.754 temperature=276.269 | | Etotal =-15947.354 grad(E)=25.649 E(BOND)=1840.201 E(ANGL)=1362.319 | | E(DIHE)=2860.008 E(IMPR)=284.255 E(VDW )=1007.920 E(ELEC)=-23404.334 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=91.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.319 E(kin)=43.177 temperature=2.432 | | Etotal =157.078 grad(E)=0.332 E(BOND)=36.945 E(ANGL)=36.171 | | E(DIHE)=8.294 E(IMPR)=15.240 E(VDW )=46.801 E(ELEC)=140.782 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00398 -0.00591 0.00486 ang. mom. [amu A/ps] :-151115.36146 238321.49063 90370.46401 kin. ener. [Kcal/mol] : 0.02645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11542.697 E(kin)=4447.325 temperature=250.503 | | Etotal =-15990.023 grad(E)=25.711 E(BOND)=1775.702 E(ANGL)=1387.380 | | E(DIHE)=2850.454 E(IMPR)=384.670 E(VDW )=1090.324 E(ELEC)=-23578.776 | | E(HARM)=0.000 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=92.540 | | 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 787494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12025.194 E(kin)=4466.955 temperature=251.609 | | Etotal =-16492.149 grad(E)=24.956 E(BOND)=1729.221 E(ANGL)=1250.671 | | E(DIHE)=2851.484 E(IMPR)=270.016 E(VDW )=1077.091 E(ELEC)=-23778.127 | | E(HARM)=0.000 E(CDIH)=15.136 E(NCS )=0.000 E(NOE )=92.360 | | 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)=-11853.395 E(kin)=4498.086 temperature=253.362 | | Etotal =-16351.481 grad(E)=25.112 E(BOND)=1741.907 E(ANGL)=1296.443 | | E(DIHE)=2847.877 E(IMPR)=283.740 E(VDW )=1058.157 E(ELEC)=-23683.275 | | E(HARM)=0.000 E(CDIH)=13.262 E(NCS )=0.000 E(NOE )=90.408 | | 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)=154.237 E(kin)=41.123 temperature=2.316 | | Etotal =128.036 grad(E)=0.268 E(BOND)=30.851 E(ANGL)=40.100 | | E(DIHE)=6.718 E(IMPR)=18.386 E(VDW )=21.066 E(ELEC)=76.273 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12111.669 E(kin)=4490.968 temperature=252.961 | | Etotal =-16602.638 grad(E)=24.740 E(BOND)=1719.062 E(ANGL)=1242.157 | | E(DIHE)=2847.093 E(IMPR)=248.489 E(VDW )=1073.136 E(ELEC)=-23843.634 | | E(HARM)=0.000 E(CDIH)=10.913 E(NCS )=0.000 E(NOE )=100.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12089.070 E(kin)=4449.532 temperature=250.628 | | Etotal =-16538.602 grad(E)=24.774 E(BOND)=1735.367 E(ANGL)=1270.156 | | E(DIHE)=2840.994 E(IMPR)=262.723 E(VDW )=1091.682 E(ELEC)=-23845.014 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=94.010 | | 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)=30.493 E(kin)=21.870 temperature=1.232 | | Etotal =32.309 grad(E)=0.097 E(BOND)=31.806 E(ANGL)=18.193 | | E(DIHE)=7.887 E(IMPR)=15.950 E(VDW )=13.931 E(ELEC)=31.073 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11971.232 E(kin)=4473.809 temperature=251.995 | | Etotal =-16445.041 grad(E)=24.943 E(BOND)=1738.637 E(ANGL)=1283.299 | | E(DIHE)=2844.435 E(IMPR)=273.232 E(VDW )=1074.919 E(ELEC)=-23764.145 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=92.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.003 E(kin)=40.915 temperature=2.305 | | Etotal =132.182 grad(E)=0.263 E(BOND)=31.503 E(ANGL)=33.797 | | E(DIHE)=8.094 E(IMPR)=20.166 E(VDW )=24.493 E(ELEC)=99.657 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=6.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12233.584 E(kin)=4427.084 temperature=249.363 | | Etotal =-16660.669 grad(E)=24.562 E(BOND)=1730.416 E(ANGL)=1258.134 | | E(DIHE)=2877.260 E(IMPR)=268.214 E(VDW )=1139.027 E(ELEC)=-24035.696 | | E(HARM)=0.000 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=90.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12203.435 E(kin)=4451.609 temperature=250.744 | | Etotal =-16655.043 grad(E)=24.586 E(BOND)=1712.613 E(ANGL)=1243.449 | | E(DIHE)=2858.537 E(IMPR)=254.547 E(VDW )=1095.097 E(ELEC)=-23919.338 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=89.869 | | 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)=32.065 E(kin)=26.583 temperature=1.497 | | Etotal =28.384 grad(E)=0.102 E(BOND)=29.222 E(ANGL)=16.056 | | E(DIHE)=10.256 E(IMPR)=9.438 E(VDW )=19.823 E(ELEC)=55.064 | | E(HARM)=0.000 E(CDIH)=2.366 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 150 steps ----------------------------- | E(kin)+E(total)=-12048.633 E(kin)=4466.409 temperature=251.578 | | Etotal =-16515.042 grad(E)=24.824 E(BOND)=1729.962 E(ANGL)=1270.016 | | E(DIHE)=2849.136 E(IMPR)=267.003 E(VDW )=1081.645 E(ELEC)=-23815.876 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=91.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.688 E(kin)=38.225 temperature=2.153 | | Etotal =147.366 grad(E)=0.279 E(BOND)=33.117 E(ANGL)=34.646 | | E(DIHE)=11.087 E(IMPR)=19.452 E(VDW )=24.928 E(ELEC)=113.947 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12250.662 E(kin)=4425.516 temperature=249.275 | | Etotal =-16676.178 grad(E)=24.492 E(BOND)=1735.009 E(ANGL)=1267.653 | | E(DIHE)=2856.336 E(IMPR)=268.026 E(VDW )=1091.260 E(ELEC)=-23994.956 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=92.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12229.861 E(kin)=4440.533 temperature=250.121 | | Etotal =-16670.394 grad(E)=24.554 E(BOND)=1715.121 E(ANGL)=1247.527 | | E(DIHE)=2862.800 E(IMPR)=270.155 E(VDW )=1142.609 E(ELEC)=-24009.266 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=90.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.212 E(kin)=18.653 temperature=1.051 | | Etotal =20.875 grad(E)=0.091 E(BOND)=25.389 E(ANGL)=25.484 | | E(DIHE)=9.115 E(IMPR)=9.302 E(VDW )=32.310 E(ELEC)=25.514 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=5.152 | | 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)=-12093.940 E(kin)=4459.940 temperature=251.214 | | Etotal =-16553.880 grad(E)=24.757 E(BOND)=1726.252 E(ANGL)=1264.394 | | E(DIHE)=2852.552 E(IMPR)=267.791 E(VDW )=1096.886 E(ELEC)=-23864.223 | | E(HARM)=0.000 E(CDIH)=11.362 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 200 steps ----------------------- | E(kin)+E(total)=168.984 E(kin)=36.171 temperature=2.037 | | Etotal =144.643 grad(E)=0.272 E(BOND)=32.016 E(ANGL)=34.021 | | E(DIHE)=12.165 E(IMPR)=17.529 E(VDW )=37.734 E(ELEC)=130.050 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.064 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.00142 0.02283 0.00898 ang. mom. [amu A/ps] : -17679.97046-208406.01884 96365.36626 kin. ener. [Kcal/mol] : 0.21488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12638.774 E(kin)=3938.845 temperature=221.862 | | Etotal =-16577.619 grad(E)=25.031 E(BOND)=1706.636 E(ANGL)=1307.920 | | E(DIHE)=2856.336 E(IMPR)=354.693 E(VDW )=1091.260 E(ELEC)=-23994.956 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=92.242 | | 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 791881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13115.475 E(kin)=3968.999 temperature=223.561 | | Etotal =-17084.474 grad(E)=23.867 E(BOND)=1668.186 E(ANGL)=1223.013 | | E(DIHE)=2875.534 E(IMPR)=213.044 E(VDW )=1218.936 E(ELEC)=-24400.280 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=106.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12932.208 E(kin)=4052.736 temperature=228.277 | | Etotal =-16984.944 grad(E)=23.981 E(BOND)=1645.728 E(ANGL)=1195.024 | | E(DIHE)=2863.251 E(IMPR)=262.442 E(VDW )=1159.033 E(ELEC)=-24209.783 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=89.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.830 E(kin)=38.665 temperature=2.178 | | Etotal =120.769 grad(E)=0.326 E(BOND)=22.077 E(ANGL)=29.863 | | E(DIHE)=8.457 E(IMPR)=20.061 E(VDW )=51.161 E(ELEC)=134.378 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=6.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13286.593 E(kin)=3998.235 temperature=225.207 | | Etotal =-17284.828 grad(E)=23.414 E(BOND)=1628.456 E(ANGL)=1118.545 | | E(DIHE)=2857.574 E(IMPR)=246.189 E(VDW )=1244.470 E(ELEC)=-24480.000 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=88.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13200.273 E(kin)=4015.987 temperature=226.207 | | Etotal =-17216.260 grad(E)=23.635 E(BOND)=1627.789 E(ANGL)=1144.195 | | E(DIHE)=2857.746 E(IMPR)=241.270 E(VDW )=1229.719 E(ELEC)=-24418.184 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=91.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.859 E(kin)=24.668 temperature=1.389 | | Etotal =61.422 grad(E)=0.235 E(BOND)=26.568 E(ANGL)=30.829 | | E(DIHE)=6.488 E(IMPR)=9.153 E(VDW )=18.505 E(ELEC)=52.895 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13066.240 E(kin)=4034.362 temperature=227.242 | | Etotal =-17100.602 grad(E)=23.808 E(BOND)=1636.758 E(ANGL)=1169.609 | | E(DIHE)=2860.499 E(IMPR)=251.856 E(VDW )=1194.376 E(ELEC)=-24313.983 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=90.583 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.569 E(kin)=37.274 temperature=2.100 | | Etotal =150.185 grad(E)=0.333 E(BOND)=26.021 E(ANGL)=39.585 | | E(DIHE)=8.024 E(IMPR)=18.846 E(VDW )=52.240 E(ELEC)=145.896 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=6.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13271.863 E(kin)=4028.220 temperature=226.896 | | Etotal =-17300.083 grad(E)=23.274 E(BOND)=1615.832 E(ANGL)=1105.261 | | E(DIHE)=2852.810 E(IMPR)=255.834 E(VDW )=1250.817 E(ELEC)=-24480.428 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=87.487 | | 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)=-13257.321 E(kin)=3993.242 temperature=224.926 | | Etotal =-17250.564 grad(E)=23.574 E(BOND)=1625.391 E(ANGL)=1133.297 | | E(DIHE)=2858.082 E(IMPR)=246.549 E(VDW )=1219.827 E(ELEC)=-24433.589 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=90.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.750 E(kin)=32.800 temperature=1.848 | | Etotal =36.387 grad(E)=0.350 E(BOND)=24.805 E(ANGL)=27.733 | | E(DIHE)=4.596 E(IMPR)=12.180 E(VDW )=14.526 E(ELEC)=42.070 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=2.543 | | 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)=-13129.934 E(kin)=4020.655 temperature=226.470 | | Etotal =-17150.589 grad(E)=23.730 E(BOND)=1632.969 E(ANGL)=1157.505 | | E(DIHE)=2859.693 E(IMPR)=250.087 E(VDW )=1202.859 E(ELEC)=-24353.852 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=90.422 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.201 E(kin)=40.750 temperature=2.295 | | Etotal =143.094 grad(E)=0.356 E(BOND)=26.177 E(ANGL)=39.926 | | E(DIHE)=7.160 E(IMPR)=17.103 E(VDW )=45.096 E(ELEC)=134.012 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13251.196 E(kin)=4012.101 temperature=225.988 | | Etotal =-17263.297 grad(E)=23.072 E(BOND)=1614.767 E(ANGL)=1100.649 | | E(DIHE)=2868.197 E(IMPR)=259.308 E(VDW )=1230.264 E(ELEC)=-24429.378 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=84.381 | | 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)=-13267.671 E(kin)=3990.761 temperature=224.786 | | Etotal =-17258.432 grad(E)=23.559 E(BOND)=1618.795 E(ANGL)=1137.745 | | E(DIHE)=2857.905 E(IMPR)=244.937 E(VDW )=1239.555 E(ELEC)=-24458.511 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=89.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.936 E(kin)=30.954 temperature=1.744 | | Etotal =34.777 grad(E)=0.340 E(BOND)=31.104 E(ANGL)=24.108 | | E(DIHE)=4.182 E(IMPR)=10.765 E(VDW )=17.250 E(ELEC)=37.117 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=5.287 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13164.368 E(kin)=4013.182 temperature=226.049 | | Etotal =-17177.550 grad(E)=23.687 E(BOND)=1629.426 E(ANGL)=1152.565 | | E(DIHE)=2859.246 E(IMPR)=248.800 E(VDW )=1212.033 E(ELEC)=-24380.017 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=90.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.498 E(kin)=40.651 temperature=2.290 | | Etotal =133.566 grad(E)=0.360 E(BOND)=28.168 E(ANGL)=37.604 | | E(DIHE)=6.589 E(IMPR)=15.916 E(VDW )=43.036 E(ELEC)=125.967 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.02419 -0.01542 -0.02463 ang. mom. [amu A/ps] : -54424.92435 179758.51153 6599.09290 kin. ener. [Kcal/mol] : 0.50877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13744.899 E(kin)=3484.351 temperature=196.262 | | Etotal =-17229.250 grad(E)=23.182 E(BOND)=1591.957 E(ANGL)=1136.635 | | E(DIHE)=2868.197 E(IMPR)=280.178 E(VDW )=1230.264 E(ELEC)=-24429.378 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=84.381 | | 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 796656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14179.747 E(kin)=3588.017 temperature=202.101 | | Etotal =-17767.764 grad(E)=22.187 E(BOND)=1546.948 E(ANGL)=1018.681 | | E(DIHE)=2848.017 E(IMPR)=227.062 E(VDW )=1262.403 E(ELEC)=-24770.879 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=90.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13976.739 E(kin)=3606.106 temperature=203.120 | | Etotal =-17582.846 grad(E)=22.517 E(BOND)=1551.685 E(ANGL)=1065.539 | | E(DIHE)=2859.649 E(IMPR)=227.632 E(VDW )=1187.676 E(ELEC)=-24572.277 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=88.660 | | 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)=145.302 E(kin)=32.788 temperature=1.847 | | Etotal =139.971 grad(E)=0.317 E(BOND)=31.310 E(ANGL)=30.209 | | E(DIHE)=7.964 E(IMPR)=11.481 E(VDW )=49.946 E(ELEC)=119.690 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14269.553 E(kin)=3560.606 temperature=200.557 | | Etotal =-17830.159 grad(E)=21.993 E(BOND)=1570.393 E(ANGL)=1031.773 | | E(DIHE)=2846.443 E(IMPR)=225.635 E(VDW )=1222.822 E(ELEC)=-24813.705 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=81.545 | | 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)=-14244.508 E(kin)=3560.697 temperature=200.562 | | Etotal =-17805.205 grad(E)=22.121 E(BOND)=1534.067 E(ANGL)=1032.026 | | E(DIHE)=2851.819 E(IMPR)=222.382 E(VDW )=1287.193 E(ELEC)=-24828.080 | | E(HARM)=0.000 E(CDIH)=7.468 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.845 E(kin)=27.872 temperature=1.570 | | Etotal =41.830 grad(E)=0.185 E(BOND)=23.083 E(ANGL)=21.151 | | E(DIHE)=6.490 E(IMPR)=8.645 E(VDW )=25.457 E(ELEC)=57.091 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=3.672 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14110.623 E(kin)=3583.402 temperature=201.841 | | Etotal =-17694.025 grad(E)=22.319 E(BOND)=1542.876 E(ANGL)=1048.783 | | E(DIHE)=2855.734 E(IMPR)=225.007 E(VDW )=1237.434 E(ELEC)=-24700.179 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=88.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.872 E(kin)=37.967 temperature=2.139 | | Etotal =151.762 grad(E)=0.327 E(BOND)=28.882 E(ANGL)=30.996 | | E(DIHE)=8.252 E(IMPR)=10.496 E(VDW )=63.618 E(ELEC)=158.592 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14255.490 E(kin)=3588.189 temperature=202.111 | | Etotal =-17843.680 grad(E)=21.865 E(BOND)=1542.035 E(ANGL)=1038.177 | | E(DIHE)=2855.530 E(IMPR)=227.554 E(VDW )=1308.385 E(ELEC)=-24922.170 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=95.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14273.957 E(kin)=3549.270 temperature=199.919 | | Etotal =-17823.227 grad(E)=22.078 E(BOND)=1530.993 E(ANGL)=1019.621 | | E(DIHE)=2856.220 E(IMPR)=217.662 E(VDW )=1263.269 E(ELEC)=-24809.182 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=90.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.558 E(kin)=22.599 temperature=1.273 | | Etotal =24.094 grad(E)=0.191 E(BOND)=29.378 E(ANGL)=23.154 | | E(DIHE)=5.572 E(IMPR)=9.402 E(VDW )=29.610 E(ELEC)=47.495 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=6.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14165.068 E(kin)=3572.025 temperature=201.200 | | Etotal =-17737.093 grad(E)=22.238 E(BOND)=1538.915 E(ANGL)=1039.062 | | E(DIHE)=2855.896 E(IMPR)=222.558 E(VDW )=1246.046 E(ELEC)=-24736.513 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=89.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.429 E(kin)=37.284 temperature=2.100 | | Etotal =138.772 grad(E)=0.310 E(BOND)=29.583 E(ANGL)=31.752 | | E(DIHE)=7.470 E(IMPR)=10.719 E(VDW )=56.024 E(ELEC)=141.985 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14274.934 E(kin)=3572.328 temperature=201.218 | | Etotal =-17847.262 grad(E)=21.938 E(BOND)=1548.719 E(ANGL)=1043.218 | | E(DIHE)=2834.929 E(IMPR)=221.790 E(VDW )=1243.435 E(ELEC)=-24832.696 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=88.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14260.068 E(kin)=3553.123 temperature=200.136 | | Etotal =-17813.191 grad(E)=22.075 E(BOND)=1526.788 E(ANGL)=1029.847 | | E(DIHE)=2851.242 E(IMPR)=228.111 E(VDW )=1247.399 E(ELEC)=-24792.636 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=88.390 | | 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)=12.345 E(kin)=20.148 temperature=1.135 | | Etotal =23.113 grad(E)=0.147 E(BOND)=22.927 E(ANGL)=20.616 | | E(DIHE)=9.638 E(IMPR)=7.223 E(VDW )=26.169 E(ELEC)=50.417 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14188.818 E(kin)=3567.299 temperature=200.934 | | Etotal =-17756.117 grad(E)=22.198 E(BOND)=1535.883 E(ANGL)=1036.758 | | E(DIHE)=2854.733 E(IMPR)=223.947 E(VDW )=1246.384 E(ELEC)=-24750.544 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=88.945 | | 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)=144.200 E(kin)=34.800 temperature=1.960 | | Etotal =125.150 grad(E)=0.288 E(BOND)=28.555 E(ANGL)=29.636 | | E(DIHE)=8.314 E(IMPR)=10.247 E(VDW )=50.255 E(ELEC)=127.851 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.02494 -0.02126 0.00291 ang. mom. [amu A/ps] : -88027.66458 -59649.85811-176306.81663 kin. ener. [Kcal/mol] : 0.38524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14695.612 E(kin)=3127.827 temperature=176.180 | | Etotal =-17823.439 grad(E)=22.004 E(BOND)=1526.995 E(ANGL)=1079.882 | | E(DIHE)=2834.929 E(IMPR)=230.674 E(VDW )=1243.435 E(ELEC)=-24832.696 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=88.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15191.276 E(kin)=3151.844 temperature=177.533 | | Etotal =-18343.120 grad(E)=20.744 E(BOND)=1407.796 E(ANGL)=911.463 | | E(DIHE)=2833.882 E(IMPR)=219.915 E(VDW )=1247.931 E(ELEC)=-25060.284 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=88.907 | | 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)=-14990.060 E(kin)=3167.854 temperature=178.435 | | Etotal =-18157.914 grad(E)=21.122 E(BOND)=1422.133 E(ANGL)=964.634 | | E(DIHE)=2834.773 E(IMPR)=209.985 E(VDW )=1158.964 E(ELEC)=-24847.393 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=90.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.258 E(kin)=35.189 temperature=1.982 | | Etotal =128.922 grad(E)=0.291 E(BOND)=33.364 E(ANGL)=33.695 | | E(DIHE)=2.597 E(IMPR)=10.440 E(VDW )=58.012 E(ELEC)=89.602 | | E(HARM)=0.000 E(CDIH)=1.626 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 | ------------------------------------------------------------------------------- NBONDS: found 804963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15294.057 E(kin)=3121.660 temperature=175.833 | | Etotal =-18415.716 grad(E)=20.629 E(BOND)=1431.053 E(ANGL)=913.145 | | E(DIHE)=2826.738 E(IMPR)=203.958 E(VDW )=1381.979 E(ELEC)=-25263.367 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=83.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15278.310 E(kin)=3118.700 temperature=175.666 | | Etotal =-18397.010 grad(E)=20.642 E(BOND)=1408.267 E(ANGL)=922.926 | | E(DIHE)=2832.851 E(IMPR)=197.235 E(VDW )=1362.587 E(ELEC)=-25213.287 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=85.282 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.264 E(kin)=25.565 temperature=1.440 | | Etotal =27.519 grad(E)=0.136 E(BOND)=24.044 E(ANGL)=17.166 | | E(DIHE)=5.390 E(IMPR)=8.538 E(VDW )=52.543 E(ELEC)=71.370 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=5.036 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15134.185 E(kin)=3143.277 temperature=177.050 | | Etotal =-18277.462 grad(E)=20.882 E(BOND)=1415.200 E(ANGL)=943.780 | | E(DIHE)=2833.812 E(IMPR)=203.610 E(VDW )=1260.775 E(ELEC)=-25030.340 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=87.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.764 E(kin)=39.369 temperature=2.218 | | Etotal =151.594 grad(E)=0.330 E(BOND)=29.895 E(ANGL)=33.910 | | E(DIHE)=4.338 E(IMPR)=11.471 E(VDW )=115.882 E(ELEC)=200.077 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=5.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15333.974 E(kin)=3155.817 temperature=177.757 | | Etotal =-18489.791 grad(E)=20.300 E(BOND)=1431.693 E(ANGL)=904.520 | | E(DIHE)=2832.692 E(IMPR)=182.185 E(VDW )=1432.029 E(ELEC)=-25376.011 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=95.439 | | 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)=-15327.456 E(kin)=3112.329 temperature=175.307 | | Etotal =-18439.785 grad(E)=20.527 E(BOND)=1407.875 E(ANGL)=923.848 | | E(DIHE)=2827.565 E(IMPR)=195.472 E(VDW )=1385.947 E(ELEC)=-25276.085 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=88.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.778 E(kin)=21.433 temperature=1.207 | | Etotal =19.680 grad(E)=0.132 E(BOND)=24.993 E(ANGL)=15.848 | | E(DIHE)=6.251 E(IMPR)=6.652 E(VDW )=33.262 E(ELEC)=40.710 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15198.609 E(kin)=3132.961 temperature=176.469 | | Etotal =-18331.570 grad(E)=20.764 E(BOND)=1412.758 E(ANGL)=937.136 | | E(DIHE)=2831.730 E(IMPR)=200.897 E(VDW )=1302.499 E(ELEC)=-25112.255 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=87.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.154 E(kin)=37.407 temperature=2.107 | | Etotal =145.962 grad(E)=0.326 E(BOND)=28.565 E(ANGL)=30.637 | | E(DIHE)=5.852 E(IMPR)=10.825 E(VDW )=113.150 E(ELEC)=201.643 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15391.466 E(kin)=3097.527 temperature=174.474 | | Etotal =-18488.993 grad(E)=20.469 E(BOND)=1448.856 E(ANGL)=929.425 | | E(DIHE)=2829.349 E(IMPR)=205.495 E(VDW )=1390.379 E(ELEC)=-25380.831 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=80.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15378.057 E(kin)=3112.785 temperature=175.333 | | Etotal =-18490.842 grad(E)=20.474 E(BOND)=1401.997 E(ANGL)=916.849 | | E(DIHE)=2834.482 E(IMPR)=196.737 E(VDW )=1412.516 E(ELEC)=-25346.001 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=84.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.869 E(kin)=14.863 temperature=0.837 | | Etotal =18.605 grad(E)=0.109 E(BOND)=24.423 E(ANGL)=14.618 | | E(DIHE)=7.420 E(IMPR)=8.276 E(VDW )=9.861 E(ELEC)=19.715 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15243.471 E(kin)=3127.917 temperature=176.185 | | Etotal =-18371.388 grad(E)=20.691 E(BOND)=1410.068 E(ANGL)=932.064 | | E(DIHE)=2832.418 E(IMPR)=199.857 E(VDW )=1330.004 E(ELEC)=-25170.692 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=87.061 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.361 E(kin)=34.366 temperature=1.936 | | Etotal =144.297 grad(E)=0.314 E(BOND)=27.978 E(ANGL)=28.888 | | E(DIHE)=6.393 E(IMPR)=10.405 E(VDW )=109.069 E(ELEC)=202.080 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=6.006 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.01725 0.02444 -0.00541 ang. mom. [amu A/ps] : -71069.90053-106025.59221 -95206.42811 kin. ener. [Kcal/mol] : 0.32874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15773.752 E(kin)=2685.369 temperature=151.258 | | Etotal =-18459.121 grad(E)=20.598 E(BOND)=1438.347 E(ANGL)=961.838 | | E(DIHE)=2829.349 E(IMPR)=213.463 E(VDW )=1390.379 E(ELEC)=-25380.831 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=80.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16278.479 E(kin)=2683.712 temperature=151.165 | | Etotal =-18962.191 grad(E)=19.134 E(BOND)=1325.827 E(ANGL)=824.127 | | E(DIHE)=2830.718 E(IMPR)=194.013 E(VDW )=1346.412 E(ELEC)=-25588.023 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=93.186 | | 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)=-16090.634 E(kin)=2724.121 temperature=153.441 | | Etotal =-18814.755 grad(E)=19.622 E(BOND)=1336.969 E(ANGL)=842.429 | | E(DIHE)=2831.713 E(IMPR)=186.599 E(VDW )=1341.693 E(ELEC)=-25450.908 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=88.344 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.617 E(kin)=36.226 temperature=2.041 | | Etotal =126.077 grad(E)=0.323 E(BOND)=28.939 E(ANGL)=32.860 | | E(DIHE)=3.885 E(IMPR)=8.157 E(VDW )=16.226 E(ELEC)=73.035 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16336.310 E(kin)=2671.305 temperature=150.466 | | Etotal =-19007.615 grad(E)=19.164 E(BOND)=1347.323 E(ANGL)=808.393 | | E(DIHE)=2819.564 E(IMPR)=180.742 E(VDW )=1415.586 E(ELEC)=-25670.839 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=81.551 | | 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)=-16303.684 E(kin)=2670.214 temperature=150.404 | | Etotal =-18973.898 grad(E)=19.253 E(BOND)=1315.965 E(ANGL)=823.302 | | E(DIHE)=2824.950 E(IMPR)=181.577 E(VDW )=1396.153 E(ELEC)=-25612.969 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=88.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.824 E(kin)=14.028 temperature=0.790 | | Etotal =21.405 grad(E)=0.163 E(BOND)=27.994 E(ANGL)=11.702 | | E(DIHE)=4.072 E(IMPR)=6.506 E(VDW )=20.532 E(ELEC)=33.163 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16197.159 E(kin)=2697.168 temperature=151.923 | | Etotal =-18894.327 grad(E)=19.438 E(BOND)=1326.467 E(ANGL)=832.865 | | E(DIHE)=2828.331 E(IMPR)=184.088 E(VDW )=1368.923 E(ELEC)=-25531.939 | | E(HARM)=0.000 E(CDIH)=8.561 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)=151.951 E(kin)=38.485 temperature=2.168 | | Etotal =120.451 grad(E)=0.315 E(BOND)=30.346 E(ANGL)=26.454 | | E(DIHE)=5.222 E(IMPR)=7.794 E(VDW )=32.923 E(ELEC)=98.908 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16391.805 E(kin)=2659.194 temperature=149.784 | | Etotal =-19050.999 grad(E)=19.146 E(BOND)=1347.853 E(ANGL)=791.039 | | E(DIHE)=2823.620 E(IMPR)=183.671 E(VDW )=1502.549 E(ELEC)=-25792.817 | | E(HARM)=0.000 E(CDIH)=5.742 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16389.972 E(kin)=2669.436 temperature=150.361 | | Etotal =-19059.408 grad(E)=19.120 E(BOND)=1308.720 E(ANGL)=816.584 | | E(DIHE)=2827.953 E(IMPR)=171.990 E(VDW )=1478.436 E(ELEC)=-25755.873 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=86.043 | | 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)=24.729 E(kin)=17.951 temperature=1.011 | | Etotal =23.530 grad(E)=0.162 E(BOND)=35.531 E(ANGL)=20.034 | | E(DIHE)=2.833 E(IMPR)=4.254 E(VDW )=20.697 E(ELEC)=38.400 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=3.239 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16261.430 E(kin)=2687.924 temperature=151.402 | | Etotal =-18949.354 grad(E)=19.332 E(BOND)=1320.552 E(ANGL)=827.438 | | E(DIHE)=2828.205 E(IMPR)=180.055 E(VDW )=1405.427 E(ELEC)=-25606.584 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=87.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.461 E(kin)=35.576 temperature=2.004 | | Etotal =126.146 grad(E)=0.312 E(BOND)=33.237 E(ANGL)=25.676 | | E(DIHE)=4.570 E(IMPR)=8.891 E(VDW )=59.418 E(ELEC)=134.748 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16351.782 E(kin)=2661.617 temperature=149.920 | | Etotal =-19013.400 grad(E)=19.343 E(BOND)=1319.606 E(ANGL)=843.782 | | E(DIHE)=2812.836 E(IMPR)=194.312 E(VDW )=1399.227 E(ELEC)=-25683.084 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=92.697 | | 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)=-16358.840 E(kin)=2658.573 temperature=149.749 | | Etotal =-19017.413 grad(E)=19.173 E(BOND)=1309.438 E(ANGL)=818.629 | | E(DIHE)=2821.258 E(IMPR)=180.226 E(VDW )=1436.061 E(ELEC)=-25679.395 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=88.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.815 E(kin)=12.860 temperature=0.724 | | Etotal =17.178 grad(E)=0.110 E(BOND)=26.812 E(ANGL)=12.320 | | E(DIHE)=3.486 E(IMPR)=7.107 E(VDW )=40.407 E(ELEC)=51.053 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16285.782 E(kin)=2680.586 temperature=150.989 | | Etotal =-18966.368 grad(E)=19.292 E(BOND)=1317.773 E(ANGL)=825.236 | | E(DIHE)=2826.468 E(IMPR)=180.098 E(VDW )=1413.086 E(ELEC)=-25624.786 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=87.947 | | 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)=140.511 E(kin)=33.943 temperature=1.912 | | Etotal =113.476 grad(E)=0.285 E(BOND)=32.116 E(ANGL)=23.386 | | E(DIHE)=5.268 E(IMPR)=8.481 E(VDW )=56.851 E(ELEC)=123.545 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.00037 0.01116 0.00442 ang. mom. [amu A/ps] : 78557.04127 -85586.19333 4169.84238 kin. ener. [Kcal/mol] : 0.05135 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16756.780 E(kin)=2221.205 temperature=125.113 | | Etotal =-18977.985 grad(E)=19.530 E(BOND)=1319.606 E(ANGL)=873.399 | | E(DIHE)=2812.836 E(IMPR)=200.109 E(VDW )=1399.227 E(ELEC)=-25683.084 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=92.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17277.809 E(kin)=2265.871 temperature=127.629 | | Etotal =-19543.680 grad(E)=17.706 E(BOND)=1241.286 E(ANGL)=712.740 | | E(DIHE)=2826.348 E(IMPR)=165.472 E(VDW )=1516.623 E(ELEC)=-26100.957 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=85.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17066.909 E(kin)=2283.187 temperature=128.604 | | Etotal =-19350.096 grad(E)=18.207 E(BOND)=1233.546 E(ANGL)=760.460 | | E(DIHE)=2816.701 E(IMPR)=171.914 E(VDW )=1422.316 E(ELEC)=-25851.041 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=87.645 | | 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)=153.287 E(kin)=29.487 temperature=1.661 | | Etotal =133.114 grad(E)=0.334 E(BOND)=31.332 E(ANGL)=30.796 | | E(DIHE)=4.602 E(IMPR)=7.582 E(VDW )=49.669 E(ELEC)=140.077 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=4.562 | | 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 815337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17392.564 E(kin)=2220.221 temperature=125.058 | | Etotal =-19612.784 grad(E)=17.739 E(BOND)=1245.536 E(ANGL)=712.273 | | E(DIHE)=2820.043 E(IMPR)=162.218 E(VDW )=1571.125 E(ELEC)=-26220.024 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=88.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17327.801 E(kin)=2232.269 temperature=125.736 | | Etotal =-19560.070 grad(E)=17.742 E(BOND)=1214.710 E(ANGL)=722.317 | | E(DIHE)=2824.483 E(IMPR)=159.107 E(VDW )=1572.365 E(ELEC)=-26146.309 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=86.582 | | 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)=33.937 E(kin)=15.116 temperature=0.851 | | Etotal =40.177 grad(E)=0.107 E(BOND)=34.067 E(ANGL)=8.618 | | E(DIHE)=3.656 E(IMPR)=4.286 E(VDW )=21.542 E(ELEC)=51.584 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=2.798 | | 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)=-17197.355 E(kin)=2257.728 temperature=127.170 | | Etotal =-19455.083 grad(E)=17.974 E(BOND)=1224.128 E(ANGL)=741.388 | | E(DIHE)=2820.592 E(IMPR)=165.510 E(VDW )=1497.340 E(ELEC)=-25998.675 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=87.114 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.291 E(kin)=34.600 temperature=1.949 | | Etotal =143.837 grad(E)=0.340 E(BOND)=34.056 E(ANGL)=29.581 | | E(DIHE)=5.693 E(IMPR)=8.885 E(VDW )=84.227 E(ELEC)=181.486 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17397.712 E(kin)=2222.577 temperature=125.190 | | Etotal =-19620.289 grad(E)=17.786 E(BOND)=1215.164 E(ANGL)=715.571 | | E(DIHE)=2824.346 E(IMPR)=172.004 E(VDW )=1564.542 E(ELEC)=-26205.946 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=87.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17393.988 E(kin)=2220.089 temperature=125.050 | | Etotal =-19614.077 grad(E)=17.627 E(BOND)=1211.449 E(ANGL)=721.951 | | E(DIHE)=2823.073 E(IMPR)=162.636 E(VDW )=1582.103 E(ELEC)=-26208.931 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=85.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.363 E(kin)=14.986 temperature=0.844 | | Etotal =16.548 grad(E)=0.143 E(BOND)=32.084 E(ANGL)=11.211 | | E(DIHE)=4.429 E(IMPR)=6.309 E(VDW )=8.293 E(ELEC)=28.832 | | E(HARM)=0.000 E(CDIH)=1.464 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)=-17262.899 E(kin)=2245.182 temperature=126.464 | | Etotal =-19508.081 grad(E)=17.859 E(BOND)=1219.901 E(ANGL)=734.909 | | E(DIHE)=2821.419 E(IMPR)=164.552 E(VDW )=1525.594 E(ELEC)=-26068.760 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=86.675 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.857 E(kin)=34.465 temperature=1.941 | | Etotal =139.648 grad(E)=0.333 E(BOND)=33.942 E(ANGL)=26.631 | | E(DIHE)=5.433 E(IMPR)=8.230 E(VDW )=79.681 E(ELEC)=179.050 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17415.958 E(kin)=2216.125 temperature=124.827 | | Etotal =-19632.083 grad(E)=17.690 E(BOND)=1237.358 E(ANGL)=727.259 | | E(DIHE)=2814.725 E(IMPR)=166.854 E(VDW )=1482.535 E(ELEC)=-26155.936 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=90.191 | | 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)=-17410.124 E(kin)=2221.118 temperature=125.108 | | Etotal =-19631.242 grad(E)=17.603 E(BOND)=1206.703 E(ANGL)=724.772 | | E(DIHE)=2815.423 E(IMPR)=167.417 E(VDW )=1512.883 E(ELEC)=-26151.470 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=86.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.468 E(kin)=13.834 temperature=0.779 | | Etotal =14.674 grad(E)=0.128 E(BOND)=29.721 E(ANGL)=13.628 | | E(DIHE)=2.326 E(IMPR)=6.266 E(VDW )=35.763 E(ELEC)=38.964 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=3.620 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17299.705 E(kin)=2239.166 temperature=126.125 | | Etotal =-19538.871 grad(E)=17.795 E(BOND)=1216.602 E(ANGL)=732.375 | | E(DIHE)=2819.920 E(IMPR)=165.268 E(VDW )=1522.416 E(ELEC)=-26089.438 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=86.527 | | 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)=158.776 E(kin)=32.362 temperature=1.823 | | Etotal =132.379 grad(E)=0.315 E(BOND)=33.430 E(ANGL)=24.446 | | E(DIHE)=5.498 E(IMPR)=7.884 E(VDW )=71.497 E(ELEC)=160.332 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=3.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.01842 0.00344 -0.00542 ang. mom. [amu A/ps] : -77269.94844 217506.03724 77737.55941 kin. ener. [Kcal/mol] : 0.13538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17836.214 E(kin)=1771.514 temperature=99.784 | | Etotal =-19607.728 grad(E)=17.796 E(BOND)=1237.358 E(ANGL)=751.614 | | E(DIHE)=2814.725 E(IMPR)=166.854 E(VDW )=1482.535 E(ELEC)=-26155.936 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=90.191 | | 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 820660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18282.358 E(kin)=1796.868 temperature=101.212 | | Etotal =-20079.227 grad(E)=16.052 E(BOND)=1126.283 E(ANGL)=635.352 | | E(DIHE)=2820.146 E(IMPR)=152.546 E(VDW )=1597.228 E(ELEC)=-26508.303 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=87.614 | | 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)=-18126.029 E(kin)=1829.744 temperature=103.063 | | Etotal =-19955.773 grad(E)=16.433 E(BOND)=1130.778 E(ANGL)=662.264 | | E(DIHE)=2816.952 E(IMPR)=152.810 E(VDW )=1520.365 E(ELEC)=-26331.024 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=84.819 | | 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)=136.970 E(kin)=35.538 temperature=2.002 | | Etotal =110.375 grad(E)=0.377 E(BOND)=23.136 E(ANGL)=31.001 | | E(DIHE)=2.981 E(IMPR)=6.475 E(VDW )=47.963 E(ELEC)=112.043 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=3.643 | | 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 820870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18350.395 E(kin)=1793.471 temperature=101.020 | | Etotal =-20143.866 grad(E)=15.979 E(BOND)=1126.847 E(ANGL)=616.587 | | E(DIHE)=2810.651 E(IMPR)=138.299 E(VDW )=1635.398 E(ELEC)=-26570.122 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=91.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18330.432 E(kin)=1783.670 temperature=100.468 | | Etotal =-20114.102 grad(E)=16.018 E(BOND)=1120.354 E(ANGL)=633.806 | | E(DIHE)=2810.258 E(IMPR)=142.771 E(VDW )=1660.634 E(ELEC)=-26577.299 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=88.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.297 E(kin)=15.056 temperature=0.848 | | Etotal =16.265 grad(E)=0.135 E(BOND)=17.944 E(ANGL)=10.221 | | E(DIHE)=3.616 E(IMPR)=4.687 E(VDW )=32.729 E(ELEC)=36.787 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18228.230 E(kin)=1806.707 temperature=101.766 | | Etotal =-20034.937 grad(E)=16.226 E(BOND)=1125.566 E(ANGL)=648.035 | | E(DIHE)=2813.605 E(IMPR)=147.791 E(VDW )=1590.500 E(ELEC)=-26454.162 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=86.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.274 E(kin)=35.715 temperature=2.012 | | Etotal =111.762 grad(E)=0.351 E(BOND)=21.349 E(ANGL)=27.115 | | E(DIHE)=4.710 E(IMPR)=7.559 E(VDW )=81.269 E(ELEC)=148.716 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18393.714 E(kin)=1779.487 temperature=100.233 | | Etotal =-20173.201 grad(E)=15.770 E(BOND)=1101.983 E(ANGL)=609.050 | | E(DIHE)=2824.123 E(IMPR)=141.918 E(VDW )=1617.748 E(ELEC)=-26554.378 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=79.233 | | 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)=-18392.011 E(kin)=1780.221 temperature=100.274 | | Etotal =-20172.232 grad(E)=15.872 E(BOND)=1107.446 E(ANGL)=614.771 | | E(DIHE)=2818.255 E(IMPR)=139.197 E(VDW )=1642.029 E(ELEC)=-26583.023 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=82.153 | | 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)=15.900 E(kin)=16.006 temperature=0.902 | | Etotal =16.350 grad(E)=0.098 E(BOND)=18.011 E(ANGL)=10.813 | | E(DIHE)=4.549 E(IMPR)=4.973 E(VDW )=16.370 E(ELEC)=22.672 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18282.824 E(kin)=1797.878 temperature=101.269 | | Etotal =-20080.702 grad(E)=16.108 E(BOND)=1119.526 E(ANGL)=636.947 | | E(DIHE)=2815.155 E(IMPR)=144.926 E(VDW )=1607.676 E(ELEC)=-26497.115 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=85.125 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.107 E(kin)=33.040 temperature=1.861 | | Etotal =112.272 grad(E)=0.337 E(BOND)=22.022 E(ANGL)=27.839 | | E(DIHE)=5.147 E(IMPR)=7.922 E(VDW )=71.292 E(ELEC)=136.402 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18356.659 E(kin)=1780.988 temperature=100.317 | | Etotal =-20137.647 grad(E)=15.969 E(BOND)=1109.243 E(ANGL)=635.363 | | E(DIHE)=2813.387 E(IMPR)=146.818 E(VDW )=1644.834 E(ELEC)=-26583.608 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=88.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18376.025 E(kin)=1771.146 temperature=99.763 | | Etotal =-20147.171 grad(E)=15.908 E(BOND)=1111.426 E(ANGL)=631.518 | | E(DIHE)=2817.669 E(IMPR)=140.660 E(VDW )=1626.908 E(ELEC)=-26567.975 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=84.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.533 E(kin)=8.538 temperature=0.481 | | Etotal =12.494 grad(E)=0.122 E(BOND)=18.800 E(ANGL)=10.937 | | E(DIHE)=4.716 E(IMPR)=5.708 E(VDW )=11.064 E(ELEC)=19.078 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18306.124 E(kin)=1791.195 temperature=100.892 | | Etotal =-20097.319 grad(E)=16.058 E(BOND)=1117.501 E(ANGL)=635.590 | | E(DIHE)=2815.783 E(IMPR)=143.860 E(VDW )=1612.484 E(ELEC)=-26514.830 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=85.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.139 E(kin)=31.160 temperature=1.755 | | Etotal =101.593 grad(E)=0.310 E(BOND)=21.550 E(ANGL)=24.833 | | E(DIHE)=5.159 E(IMPR)=7.656 E(VDW )=62.544 E(ELEC)=122.420 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=4.023 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00893 0.00962 -0.00439 ang. mom. [amu A/ps] : 38239.59832 -9517.92607 -50579.58592 kin. ener. [Kcal/mol] : 0.06811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18811.215 E(kin)=1326.433 temperature=74.714 | | Etotal =-20137.647 grad(E)=15.969 E(BOND)=1109.243 E(ANGL)=635.363 | | E(DIHE)=2813.387 E(IMPR)=146.818 E(VDW )=1644.834 E(ELEC)=-26583.608 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=88.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19292.930 E(kin)=1353.393 temperature=76.232 | | Etotal =-20646.324 grad(E)=13.866 E(BOND)=1008.958 E(ANGL)=521.396 | | E(DIHE)=2822.069 E(IMPR)=126.105 E(VDW )=1676.436 E(ELEC)=-26886.013 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=79.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19112.529 E(kin)=1390.444 temperature=78.319 | | Etotal =-20502.973 grad(E)=14.287 E(BOND)=1031.976 E(ANGL)=548.278 | | E(DIHE)=2812.468 E(IMPR)=123.873 E(VDW )=1628.350 E(ELEC)=-26737.591 | | E(HARM)=0.000 E(CDIH)=7.175 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.206 E(kin)=31.859 temperature=1.795 | | Etotal =125.237 grad(E)=0.454 E(BOND)=18.704 E(ANGL)=27.104 | | E(DIHE)=3.799 E(IMPR)=4.642 E(VDW )=21.314 E(ELEC)=93.755 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19363.568 E(kin)=1320.748 temperature=74.393 | | Etotal =-20684.316 grad(E)=13.629 E(BOND)=1020.396 E(ANGL)=526.896 | | E(DIHE)=2813.190 E(IMPR)=120.861 E(VDW )=1710.470 E(ELEC)=-26969.710 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=85.791 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19334.373 E(kin)=1339.124 temperature=75.428 | | Etotal =-20673.497 grad(E)=13.750 E(BOND)=1008.687 E(ANGL)=520.058 | | E(DIHE)=2818.357 E(IMPR)=118.850 E(VDW )=1715.816 E(ELEC)=-26943.043 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=80.344 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.815 E(kin)=12.447 temperature=0.701 | | Etotal =21.599 grad(E)=0.216 E(BOND)=11.627 E(ANGL)=11.473 | | E(DIHE)=4.254 E(IMPR)=3.647 E(VDW )=13.941 E(ELEC)=26.705 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19223.451 E(kin)=1364.784 temperature=76.874 | | Etotal =-20588.235 grad(E)=14.019 E(BOND)=1020.331 E(ANGL)=534.168 | | E(DIHE)=2815.413 E(IMPR)=121.362 E(VDW )=1672.083 E(ELEC)=-26840.317 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=81.422 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.724 E(kin)=35.262 temperature=1.986 | | Etotal =123.875 grad(E)=0.445 E(BOND)=19.445 E(ANGL)=25.144 | | E(DIHE)=4.994 E(IMPR)=4.872 E(VDW )=47.296 E(ELEC)=123.710 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19359.959 E(kin)=1347.156 temperature=75.881 | | Etotal =-20707.115 grad(E)=13.564 E(BOND)=1007.017 E(ANGL)=520.540 | | E(DIHE)=2817.799 E(IMPR)=125.897 E(VDW )=1708.677 E(ELEC)=-26981.594 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=85.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19363.858 E(kin)=1331.790 temperature=75.015 | | Etotal =-20695.648 grad(E)=13.683 E(BOND)=1010.308 E(ANGL)=528.667 | | E(DIHE)=2808.486 E(IMPR)=122.035 E(VDW )=1719.338 E(ELEC)=-26975.281 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=84.479 | | 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)=5.273 E(kin)=11.657 temperature=0.657 | | Etotal =12.491 grad(E)=0.166 E(BOND)=9.772 E(ANGL)=7.278 | | E(DIHE)=4.491 E(IMPR)=4.204 E(VDW )=5.705 E(ELEC)=9.483 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19270.253 E(kin)=1353.786 temperature=76.254 | | Etotal =-20624.039 grad(E)=13.907 E(BOND)=1016.990 E(ANGL)=532.334 | | E(DIHE)=2813.104 E(IMPR)=121.586 E(VDW )=1687.834 E(ELEC)=-26885.305 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=82.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.931 E(kin)=33.409 temperature=1.882 | | Etotal =113.340 grad(E)=0.408 E(BOND)=17.500 E(ANGL)=21.115 | | E(DIHE)=5.832 E(IMPR)=4.671 E(VDW )=44.703 E(ELEC)=119.501 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.316 | | 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 826838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19359.257 E(kin)=1332.421 temperature=75.051 | | Etotal =-20691.678 grad(E)=13.785 E(BOND)=1024.655 E(ANGL)=541.150 | | E(DIHE)=2810.799 E(IMPR)=122.148 E(VDW )=1609.373 E(ELEC)=-26891.782 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=86.750 | | 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)=-19356.819 E(kin)=1331.296 temperature=74.988 | | Etotal =-20688.116 grad(E)=13.715 E(BOND)=1009.916 E(ANGL)=530.486 | | E(DIHE)=2809.702 E(IMPR)=124.582 E(VDW )=1673.777 E(ELEC)=-26925.850 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=82.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.521 E(kin)=8.742 temperature=0.492 | | Etotal =9.565 grad(E)=0.088 E(BOND)=8.500 E(ANGL)=10.141 | | E(DIHE)=3.003 E(IMPR)=3.284 E(VDW )=28.014 E(ELEC)=23.113 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19291.895 E(kin)=1348.164 temperature=75.938 | | Etotal =-20640.058 grad(E)=13.859 E(BOND)=1015.222 E(ANGL)=531.872 | | E(DIHE)=2812.253 E(IMPR)=122.335 E(VDW )=1684.320 E(ELEC)=-26895.441 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=82.478 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.534 E(kin)=30.839 temperature=1.737 | | Etotal =102.113 grad(E)=0.366 E(BOND)=16.035 E(ANGL)=18.993 | | E(DIHE)=5.471 E(IMPR)=4.554 E(VDW )=41.617 E(ELEC)=105.604 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=3.186 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.01238 0.01590 -0.01338 ang. mom. [amu A/ps] : -43142.02750 33048.67555 61182.18219 kin. ener. [Kcal/mol] : 0.20824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19797.391 E(kin)=894.287 temperature=50.372 | | Etotal =-20691.678 grad(E)=13.785 E(BOND)=1024.655 E(ANGL)=541.150 | | E(DIHE)=2810.799 E(IMPR)=122.148 E(VDW )=1609.373 E(ELEC)=-26891.782 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=86.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 827718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20260.326 E(kin)=908.135 temperature=51.152 | | Etotal =-21168.461 grad(E)=11.356 E(BOND)=919.263 E(ANGL)=443.205 | | E(DIHE)=2805.562 E(IMPR)=105.566 E(VDW )=1711.589 E(ELEC)=-27249.113 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=87.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20088.004 E(kin)=943.997 temperature=53.172 | | Etotal =-21032.001 grad(E)=11.835 E(BOND)=929.176 E(ANGL)=459.537 | | E(DIHE)=2808.271 E(IMPR)=111.685 E(VDW )=1636.889 E(ELEC)=-27066.845 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=82.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.208 E(kin)=30.265 temperature=1.705 | | Etotal =118.943 grad(E)=0.507 E(BOND)=19.797 E(ANGL)=25.032 | | E(DIHE)=1.357 E(IMPR)=3.194 E(VDW )=39.320 E(ELEC)=113.953 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20325.479 E(kin)=890.661 temperature=50.168 | | Etotal =-21216.140 grad(E)=10.974 E(BOND)=927.147 E(ANGL)=431.876 | | E(DIHE)=2803.016 E(IMPR)=99.861 E(VDW )=1799.779 E(ELEC)=-27362.784 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=79.816 | | 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)=-20305.837 E(kin)=894.946 temperature=50.409 | | Etotal =-21200.783 grad(E)=11.179 E(BOND)=911.295 E(ANGL)=434.211 | | E(DIHE)=2803.284 E(IMPR)=100.155 E(VDW )=1778.132 E(ELEC)=-27316.748 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=82.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.091 E(kin)=10.773 temperature=0.607 | | Etotal =15.122 grad(E)=0.195 E(BOND)=12.069 E(ANGL)=8.044 | | E(DIHE)=1.721 E(IMPR)=3.294 E(VDW )=26.186 E(ELEC)=33.119 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=2.386 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20196.921 E(kin)=919.471 temperature=51.791 | | Etotal =-21116.392 grad(E)=11.507 E(BOND)=920.235 E(ANGL)=446.874 | | E(DIHE)=2805.778 E(IMPR)=105.920 E(VDW )=1707.511 E(ELEC)=-27191.797 | | E(HARM)=0.000 E(CDIH)=6.308 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.730 E(kin)=33.429 temperature=1.883 | | Etotal =119.624 grad(E)=0.505 E(BOND)=18.674 E(ANGL)=22.495 | | E(DIHE)=2.936 E(IMPR)=6.616 E(VDW )=78.123 E(ELEC)=150.512 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20325.489 E(kin)=891.811 temperature=50.233 | | Etotal =-21217.300 grad(E)=10.932 E(BOND)=907.731 E(ANGL)=416.265 | | E(DIHE)=2810.272 E(IMPR)=103.639 E(VDW )=1786.353 E(ELEC)=-27326.109 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=80.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20332.612 E(kin)=887.616 temperature=49.996 | | Etotal =-21220.228 grad(E)=11.103 E(BOND)=908.151 E(ANGL)=424.458 | | E(DIHE)=2807.561 E(IMPR)=99.508 E(VDW )=1812.235 E(ELEC)=-27357.421 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=79.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.902 E(kin)=8.148 temperature=0.459 | | Etotal =8.842 grad(E)=0.143 E(BOND)=12.770 E(ANGL)=9.534 | | E(DIHE)=2.522 E(IMPR)=3.033 E(VDW )=11.198 E(ELEC)=17.706 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20242.151 E(kin)=908.853 temperature=51.193 | | Etotal =-21151.004 grad(E)=11.372 E(BOND)=916.207 E(ANGL)=439.402 | | E(DIHE)=2806.372 E(IMPR)=103.783 E(VDW )=1742.419 E(ELEC)=-27247.005 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=81.576 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.272 E(kin)=31.506 temperature=1.775 | | Etotal =109.371 grad(E)=0.462 E(BOND)=17.869 E(ANGL)=21.893 | | E(DIHE)=2.928 E(IMPR)=6.433 E(VDW )=80.919 E(ELEC)=145.956 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20308.334 E(kin)=880.564 temperature=49.599 | | Etotal =-21188.899 grad(E)=11.343 E(BOND)=926.786 E(ANGL)=426.787 | | E(DIHE)=2800.958 E(IMPR)=112.470 E(VDW )=1762.460 E(ELEC)=-27308.532 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=84.721 | | 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)=-20317.958 E(kin)=885.843 temperature=49.897 | | Etotal =-21203.801 grad(E)=11.142 E(BOND)=912.926 E(ANGL)=426.993 | | E(DIHE)=2802.887 E(IMPR)=99.600 E(VDW )=1771.306 E(ELEC)=-27303.003 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=80.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.049 E(kin)=7.755 temperature=0.437 | | Etotal =10.591 grad(E)=0.144 E(BOND)=14.129 E(ANGL)=5.023 | | E(DIHE)=2.851 E(IMPR)=3.927 E(VDW )=9.012 E(ELEC)=13.288 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=2.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20261.103 E(kin)=903.100 temperature=50.869 | | Etotal =-21164.203 grad(E)=11.315 E(BOND)=915.387 E(ANGL)=436.300 | | E(DIHE)=2805.501 E(IMPR)=102.737 E(VDW )=1749.641 E(ELEC)=-27261.005 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=81.185 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.380 E(kin)=29.305 temperature=1.651 | | Etotal =97.582 grad(E)=0.418 E(BOND)=17.070 E(ANGL)=19.866 | | E(DIHE)=3.277 E(IMPR)=6.178 E(VDW )=71.328 E(ELEC)=128.877 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : -0.01459 0.00594 0.00321 ang. mom. [amu A/ps] : 50735.90763 -44110.60376 -5697.35948 kin. ener. [Kcal/mol] : 0.09193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20742.793 E(kin)=446.106 temperature=25.128 | | Etotal =-21188.899 grad(E)=11.343 E(BOND)=926.786 E(ANGL)=426.787 | | E(DIHE)=2800.958 E(IMPR)=112.470 E(VDW )=1762.460 E(ELEC)=-27308.532 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=84.721 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21216.894 E(kin)=460.719 temperature=25.951 | | Etotal =-21677.613 grad(E)=7.884 E(BOND)=819.850 E(ANGL)=334.584 | | E(DIHE)=2798.745 E(IMPR)=78.445 E(VDW )=1805.292 E(ELEC)=-27599.888 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=80.171 | | 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)=-21045.116 E(kin)=501.516 temperature=28.249 | | Etotal =-21546.631 grad(E)=8.575 E(BOND)=822.712 E(ANGL)=357.717 | | E(DIHE)=2798.643 E(IMPR)=82.565 E(VDW )=1746.019 E(ELEC)=-27439.417 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=80.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.680 E(kin)=32.779 temperature=1.846 | | Etotal =118.722 grad(E)=0.719 E(BOND)=25.558 E(ANGL)=20.593 | | E(DIHE)=1.473 E(IMPR)=6.106 E(VDW )=24.256 E(ELEC)=88.586 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=1.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21268.580 E(kin)=446.698 temperature=25.161 | | Etotal =-21715.278 grad(E)=7.573 E(BOND)=831.100 E(ANGL)=331.417 | | E(DIHE)=2797.039 E(IMPR)=76.260 E(VDW )=1906.843 E(ELEC)=-27740.570 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=78.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21251.076 E(kin)=449.701 temperature=25.330 | | Etotal =-21700.777 grad(E)=7.747 E(BOND)=806.814 E(ANGL)=336.641 | | E(DIHE)=2801.013 E(IMPR)=76.748 E(VDW )=1880.605 E(ELEC)=-27685.913 | | E(HARM)=0.000 E(CDIH)=4.807 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.030 E(kin)=8.717 temperature=0.491 | | Etotal =13.627 grad(E)=0.233 E(BOND)=15.482 E(ANGL)=6.974 | | E(DIHE)=2.655 E(IMPR)=2.091 E(VDW )=27.646 E(ELEC)=40.118 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=1.170 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21148.096 E(kin)=475.608 temperature=26.789 | | Etotal =-21623.704 grad(E)=8.161 E(BOND)=814.763 E(ANGL)=347.179 | | E(DIHE)=2799.828 E(IMPR)=79.657 E(VDW )=1813.312 E(ELEC)=-27562.665 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=79.330 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.497 E(kin)=35.304 temperature=1.989 | | Etotal =114.370 grad(E)=0.676 E(BOND)=22.575 E(ANGL)=18.639 | | E(DIHE)=2.452 E(IMPR)=5.412 E(VDW )=72.143 E(ELEC)=141.133 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.453 | | 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 833147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21267.181 E(kin)=449.750 temperature=25.333 | | Etotal =-21716.931 grad(E)=7.578 E(BOND)=809.442 E(ANGL)=330.821 | | E(DIHE)=2797.552 E(IMPR)=80.817 E(VDW )=1854.702 E(ELEC)=-27677.111 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=80.139 | | 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)=-21271.485 E(kin)=443.798 temperature=24.998 | | Etotal =-21715.283 grad(E)=7.660 E(BOND)=805.015 E(ANGL)=334.256 | | E(DIHE)=2797.459 E(IMPR)=77.924 E(VDW )=1892.661 E(ELEC)=-27707.668 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=80.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.374 E(kin)=6.401 temperature=0.361 | | Etotal =6.661 grad(E)=0.153 E(BOND)=12.749 E(ANGL)=4.844 | | E(DIHE)=1.281 E(IMPR)=1.745 E(VDW )=17.249 E(ELEC)=26.143 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21189.226 E(kin)=465.005 temperature=26.192 | | Etotal =-21654.231 grad(E)=7.994 E(BOND)=811.514 E(ANGL)=342.871 | | E(DIHE)=2799.038 E(IMPR)=79.079 E(VDW )=1839.762 E(ELEC)=-27610.999 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=79.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.281 E(kin)=32.703 temperature=1.842 | | Etotal =102.951 grad(E)=0.607 E(BOND)=20.373 E(ANGL)=16.630 | | E(DIHE)=2.409 E(IMPR)=4.605 E(VDW )=70.485 E(ELEC)=134.830 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=1.455 | | 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 | ------------------------------------------------------------------------------- --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21231.393 E(kin)=431.084 temperature=24.282 | | Etotal =-21662.477 grad(E)=8.088 E(BOND)=835.051 E(ANGL)=353.093 | | E(DIHE)=2797.244 E(IMPR)=81.915 E(VDW )=1806.341 E(ELEC)=-27624.267 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=83.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21255.201 E(kin)=439.253 temperature=24.742 | | Etotal =-21694.454 grad(E)=7.733 E(BOND)=803.936 E(ANGL)=339.098 | | E(DIHE)=2795.745 E(IMPR)=82.474 E(VDW )=1815.507 E(ELEC)=-27616.404 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=80.054 | | 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)=11.117 E(kin)=4.556 temperature=0.257 | | Etotal =13.936 grad(E)=0.106 E(BOND)=14.163 E(ANGL)=6.614 | | E(DIHE)=1.603 E(IMPR)=1.170 E(VDW )=14.094 E(ELEC)=21.677 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.492 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21205.719 E(kin)=458.567 temperature=25.830 | | Etotal =-21664.286 grad(E)=7.929 E(BOND)=809.619 E(ANGL)=341.928 | | E(DIHE)=2798.215 E(IMPR)=79.928 E(VDW )=1833.698 E(ELEC)=-27612.350 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=79.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.198 E(kin)=30.522 temperature=1.719 | | Etotal =91.110 grad(E)=0.540 E(BOND)=19.293 E(ANGL)=14.866 | | E(DIHE)=2.651 E(IMPR)=4.291 E(VDW )=62.338 E(ELEC)=117.292 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77002 -19.89278 -18.81990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21662.477 grad(E)=8.088 E(BOND)=835.051 E(ANGL)=353.093 | | E(DIHE)=2797.244 E(IMPR)=81.915 E(VDW )=1806.341 E(ELEC)=-27624.267 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=83.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.448 grad(E)=7.854 E(BOND)=831.005 E(ANGL)=349.676 | | E(DIHE)=2797.203 E(IMPR)=81.278 E(VDW )=1806.233 E(ELEC)=-27623.928 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=83.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.619 grad(E)=5.866 E(BOND)=798.783 E(ANGL)=323.900 | | E(DIHE)=2796.868 E(IMPR)=76.781 E(VDW )=1805.343 E(ELEC)=-27620.881 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=82.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.766 grad(E)=4.154 E(BOND)=749.297 E(ANGL)=299.086 | | E(DIHE)=2796.317 E(IMPR)=75.763 E(VDW )=1803.647 E(ELEC)=-27612.614 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=82.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.664 grad(E)=5.436 E(BOND)=721.776 E(ANGL)=290.491 | | E(DIHE)=2796.063 E(IMPR)=81.256 E(VDW )=1801.919 E(ELEC)=-27609.938 | | E(HARM)=0.000 E(CDIH)=4.472 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.738 grad(E)=4.538 E(BOND)=724.827 E(ANGL)=291.494 | | E(DIHE)=2796.090 E(IMPR)=76.296 E(VDW )=1802.164 E(ELEC)=-27610.359 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=82.323 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.660 grad(E)=2.734 E(BOND)=709.390 E(ANGL)=283.023 | | E(DIHE)=2795.980 E(IMPR)=69.369 E(VDW )=1800.435 E(ELEC)=-27609.817 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=82.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21864.690 grad(E)=2.816 E(BOND)=709.269 E(ANGL)=282.909 | | E(DIHE)=2795.979 E(IMPR)=69.594 E(VDW )=1800.389 E(ELEC)=-27609.801 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=82.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.536 grad(E)=2.290 E(BOND)=704.100 E(ANGL)=280.455 | | E(DIHE)=2795.679 E(IMPR)=66.560 E(VDW )=1799.297 E(ELEC)=-27611.238 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=82.018 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21878.757 grad(E)=2.587 E(BOND)=703.649 E(ANGL)=280.304 | | E(DIHE)=2795.647 E(IMPR)=67.372 E(VDW )=1799.151 E(ELEC)=-27611.445 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=81.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.891 grad(E)=2.680 E(BOND)=698.182 E(ANGL)=278.035 | | E(DIHE)=2795.249 E(IMPR)=67.306 E(VDW )=1797.267 E(ELEC)=-27614.041 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=81.770 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.041 grad(E)=2.982 E(BOND)=697.816 E(ANGL)=277.923 | | E(DIHE)=2795.206 E(IMPR)=68.240 E(VDW )=1797.057 E(ELEC)=-27614.349 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=81.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.521 grad(E)=1.872 E(BOND)=694.559 E(ANGL)=275.066 | | E(DIHE)=2794.874 E(IMPR)=64.289 E(VDW )=1794.357 E(ELEC)=-27618.416 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=81.468 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21911.461 grad(E)=2.365 E(BOND)=694.834 E(ANGL)=274.784 | | E(DIHE)=2794.760 E(IMPR)=65.581 E(VDW )=1793.235 E(ELEC)=-27620.286 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.251 grad(E)=2.246 E(BOND)=693.869 E(ANGL)=270.686 | | E(DIHE)=2794.533 E(IMPR)=66.096 E(VDW )=1790.896 E(ELEC)=-27626.980 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=81.076 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.486 grad(E)=2.555 E(BOND)=694.205 E(ANGL)=270.369 | | E(DIHE)=2794.508 E(IMPR)=67.139 E(VDW )=1790.586 E(ELEC)=-27627.969 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=81.039 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21940.160 grad(E)=2.488 E(BOND)=696.749 E(ANGL)=266.862 | | E(DIHE)=2794.193 E(IMPR)=67.416 E(VDW )=1788.671 E(ELEC)=-27639.524 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=80.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21940.192 grad(E)=2.606 E(BOND)=697.029 E(ANGL)=266.785 | | E(DIHE)=2794.181 E(IMPR)=67.837 E(VDW )=1788.596 E(ELEC)=-27640.086 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=80.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21959.086 grad(E)=1.814 E(BOND)=699.440 E(ANGL)=265.151 | | E(DIHE)=2794.197 E(IMPR)=66.081 E(VDW )=1787.553 E(ELEC)=-27656.162 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=80.310 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21960.751 grad(E)=2.312 E(BOND)=702.168 E(ANGL)=265.872 | | E(DIHE)=2794.236 E(IMPR)=67.718 E(VDW )=1787.388 E(ELEC)=-27662.537 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=80.188 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21974.849 grad(E)=2.875 E(BOND)=706.953 E(ANGL)=264.728 | | E(DIHE)=2793.926 E(IMPR)=69.163 E(VDW )=1787.163 E(ELEC)=-27681.210 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=80.081 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21975.085 grad(E)=2.536 E(BOND)=705.832 E(ANGL)=264.603 | | E(DIHE)=2793.950 E(IMPR)=68.086 E(VDW )=1787.125 E(ELEC)=-27679.092 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=80.089 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21977.299 grad(E)=4.044 E(BOND)=713.056 E(ANGL)=263.871 | | E(DIHE)=2793.289 E(IMPR)=73.273 E(VDW )=1787.884 E(ELEC)=-27693.447 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=80.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21982.858 grad(E)=1.858 E(BOND)=708.500 E(ANGL)=263.554 | | E(DIHE)=2793.577 E(IMPR)=66.413 E(VDW )=1787.401 E(ELEC)=-27686.880 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=80.104 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21988.935 grad(E)=1.263 E(BOND)=708.032 E(ANGL)=262.324 | | E(DIHE)=2793.281 E(IMPR)=64.999 E(VDW )=1787.659 E(ELEC)=-27689.804 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=80.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21990.540 grad(E)=1.721 E(BOND)=708.592 E(ANGL)=261.861 | | E(DIHE)=2793.065 E(IMPR)=65.654 E(VDW )=1787.955 E(ELEC)=-27692.261 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=80.187 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21997.561 grad(E)=2.099 E(BOND)=706.792 E(ANGL)=260.627 | | E(DIHE)=2792.825 E(IMPR)=65.571 E(VDW )=1788.538 E(ELEC)=-27696.402 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=80.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21997.591 grad(E)=2.243 E(BOND)=706.751 E(ANGL)=260.599 | | E(DIHE)=2792.810 E(IMPR)=65.867 E(VDW )=1788.590 E(ELEC)=-27696.692 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=80.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22006.164 grad(E)=1.533 E(BOND)=704.842 E(ANGL)=260.110 | | E(DIHE)=2792.543 E(IMPR)=64.112 E(VDW )=1789.376 E(ELEC)=-27701.721 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=80.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22006.582 grad(E)=1.855 E(BOND)=704.714 E(ANGL)=260.275 | | E(DIHE)=2792.484 E(IMPR)=64.782 E(VDW )=1789.654 E(ELEC)=-27703.100 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=80.577 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22015.284 grad(E)=1.137 E(BOND)=702.225 E(ANGL)=259.446 | | E(DIHE)=2792.090 E(IMPR)=63.743 E(VDW )=1790.377 E(ELEC)=-27708.160 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=80.754 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22017.104 grad(E)=1.427 E(BOND)=702.035 E(ANGL)=259.740 | | E(DIHE)=2791.853 E(IMPR)=64.627 E(VDW )=1791.069 E(ELEC)=-27711.752 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=80.894 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22023.298 grad(E)=1.463 E(BOND)=698.997 E(ANGL)=259.259 | | E(DIHE)=2791.879 E(IMPR)=64.333 E(VDW )=1791.833 E(ELEC)=-27714.756 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=80.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.298 grad(E)=1.457 E(BOND)=699.001 E(ANGL)=259.255 | | E(DIHE)=2791.878 E(IMPR)=64.323 E(VDW )=1791.829 E(ELEC)=-27714.743 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=80.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22025.932 grad(E)=2.885 E(BOND)=697.370 E(ANGL)=259.131 | | E(DIHE)=2791.860 E(IMPR)=67.162 E(VDW )=1792.476 E(ELEC)=-27718.773 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=80.691 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22027.231 grad(E)=1.754 E(BOND)=697.662 E(ANGL)=258.964 | | E(DIHE)=2791.859 E(IMPR)=64.443 E(VDW )=1792.201 E(ELEC)=-27717.307 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=80.753 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22032.919 grad(E)=1.184 E(BOND)=697.131 E(ANGL)=258.454 | | E(DIHE)=2791.801 E(IMPR)=63.554 E(VDW )=1792.558 E(ELEC)=-27721.238 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=80.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22034.334 grad(E)=1.602 E(BOND)=697.550 E(ANGL)=258.651 | | E(DIHE)=2791.774 E(IMPR)=64.371 E(VDW )=1792.953 E(ELEC)=-27724.388 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=80.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22039.966 grad(E)=1.741 E(BOND)=699.484 E(ANGL)=258.897 | | E(DIHE)=2791.817 E(IMPR)=64.407 E(VDW )=1794.141 E(ELEC)=-27733.586 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=80.369 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22039.978 grad(E)=1.661 E(BOND)=699.345 E(ANGL)=258.847 | | E(DIHE)=2791.813 E(IMPR)=64.242 E(VDW )=1794.080 E(ELEC)=-27733.173 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=80.374 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22044.231 grad(E)=1.999 E(BOND)=701.709 E(ANGL)=258.940 | | E(DIHE)=2791.892 E(IMPR)=65.074 E(VDW )=1795.662 E(ELEC)=-27742.372 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=80.275 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22044.506 grad(E)=1.569 E(BOND)=701.033 E(ANGL)=258.792 | | E(DIHE)=2791.872 E(IMPR)=64.177 E(VDW )=1795.322 E(ELEC)=-27740.558 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=80.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22049.788 grad(E)=1.000 E(BOND)=702.412 E(ANGL)=258.262 | | E(DIHE)=2791.936 E(IMPR)=63.283 E(VDW )=1796.577 E(ELEC)=-27746.972 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=80.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22050.400 grad(E)=1.267 E(BOND)=703.612 E(ANGL)=258.340 | | E(DIHE)=2791.977 E(IMPR)=63.781 E(VDW )=1797.239 E(ELEC)=-27750.007 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=80.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22055.545 grad(E)=0.921 E(BOND)=703.992 E(ANGL)=257.074 | | E(DIHE)=2791.940 E(IMPR)=63.228 E(VDW )=1798.544 E(ELEC)=-27754.877 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=80.151 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22056.172 grad(E)=1.223 E(BOND)=704.901 E(ANGL)=256.879 | | E(DIHE)=2791.939 E(IMPR)=63.579 E(VDW )=1799.254 E(ELEC)=-27757.256 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=80.123 | | 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= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-22059.055 grad(E)=2.120 E(BOND)=706.746 E(ANGL)=255.778 | | E(DIHE)=2792.090 E(IMPR)=65.213 E(VDW )=1801.764 E(ELEC)=-27765.336 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=80.059 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-22059.838 grad(E)=1.399 E(BOND)=705.813 E(ANGL)=255.888 | | E(DIHE)=2792.031 E(IMPR)=63.667 E(VDW )=1800.929 E(ELEC)=-27762.791 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=80.076 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22063.216 grad(E)=1.358 E(BOND)=706.659 E(ANGL)=255.638 | | E(DIHE)=2792.094 E(IMPR)=63.191 E(VDW )=1802.898 E(ELEC)=-27768.408 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=80.034 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22063.237 grad(E)=1.254 E(BOND)=706.542 E(ANGL)=255.616 | | E(DIHE)=2792.088 E(IMPR)=63.064 E(VDW )=1802.748 E(ELEC)=-27767.999 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=80.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22066.758 grad(E)=1.063 E(BOND)=705.808 E(ANGL)=255.082 | | E(DIHE)=2792.056 E(IMPR)=62.765 E(VDW )=1804.227 E(ELEC)=-27771.316 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=79.997 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22067.075 grad(E)=1.402 E(BOND)=705.753 E(ANGL)=255.028 | | E(DIHE)=2792.051 E(IMPR)=63.292 E(VDW )=1804.854 E(ELEC)=-27772.647 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=79.984 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22070.353 grad(E)=1.488 E(BOND)=704.075 E(ANGL)=253.947 | | E(DIHE)=2792.109 E(IMPR)=63.658 E(VDW )=1807.287 E(ELEC)=-27776.004 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=79.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22070.424 grad(E)=1.288 E(BOND)=704.191 E(ANGL)=254.022 | | E(DIHE)=2792.100 E(IMPR)=63.305 E(VDW )=1806.965 E(ELEC)=-27775.580 | | E(HARM)=0.000 E(CDIH)=4.634 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22073.726 grad(E)=0.994 E(BOND)=701.908 E(ANGL)=252.698 | | E(DIHE)=2792.162 E(IMPR)=63.070 E(VDW )=1809.049 E(ELEC)=-27777.227 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=79.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22073.815 grad(E)=1.160 E(BOND)=701.594 E(ANGL)=252.532 | | E(DIHE)=2792.178 E(IMPR)=63.333 E(VDW )=1809.466 E(ELEC)=-27777.543 | | E(HARM)=0.000 E(CDIH)=4.762 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22075.804 grad(E)=1.443 E(BOND)=699.989 E(ANGL)=251.985 | | E(DIHE)=2792.218 E(IMPR)=63.923 E(VDW )=1811.693 E(ELEC)=-27780.217 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=79.771 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22075.966 grad(E)=1.105 E(BOND)=700.230 E(ANGL)=252.038 | | E(DIHE)=2792.208 E(IMPR)=63.392 E(VDW )=1811.203 E(ELEC)=-27779.642 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=79.790 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22078.444 grad(E)=0.715 E(BOND)=699.882 E(ANGL)=252.311 | | E(DIHE)=2792.264 E(IMPR)=62.626 E(VDW )=1812.954 E(ELEC)=-27782.950 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=79.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22078.638 grad(E)=0.889 E(BOND)=699.957 E(ANGL)=252.538 | | E(DIHE)=2792.291 E(IMPR)=62.704 E(VDW )=1813.617 E(ELEC)=-27784.169 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=79.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22081.208 grad(E)=0.690 E(BOND)=700.375 E(ANGL)=252.612 | | E(DIHE)=2792.181 E(IMPR)=62.350 E(VDW )=1815.294 E(ELEC)=-27788.257 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=79.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-22082.002 grad(E)=1.044 E(BOND)=701.344 E(ANGL)=253.076 | | E(DIHE)=2792.093 E(IMPR)=62.563 E(VDW )=1816.930 E(ELEC)=-27792.113 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=79.536 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-22083.502 grad(E)=2.068 E(BOND)=702.629 E(ANGL)=252.064 | | E(DIHE)=2791.888 E(IMPR)=64.152 E(VDW )=1820.507 E(ELEC)=-27798.904 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=79.518 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-22084.167 grad(E)=1.280 E(BOND)=701.967 E(ANGL)=252.290 | | E(DIHE)=2791.956 E(IMPR)=62.767 E(VDW )=1819.205 E(ELEC)=-27796.486 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=79.522 | | 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= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22086.738 grad(E)=0.772 E(BOND)=702.428 E(ANGL)=251.226 | | E(DIHE)=2791.855 E(IMPR)=62.218 E(VDW )=1821.524 E(ELEC)=-27800.226 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=79.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.833 grad(E)=0.904 E(BOND)=702.665 E(ANGL)=251.074 | | E(DIHE)=2791.835 E(IMPR)=62.339 E(VDW )=1822.075 E(ELEC)=-27801.089 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=79.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.773 grad(E)=0.688 E(BOND)=702.774 E(ANGL)=250.549 | | E(DIHE)=2791.858 E(IMPR)=62.121 E(VDW )=1823.574 E(ELEC)=-27803.887 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=79.570 | | 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-22089.326 grad(E)=1.017 E(BOND)=703.214 E(ANGL)=250.286 | | E(DIHE)=2791.886 E(IMPR)=62.488 E(VDW )=1824.941 E(ELEC)=-27806.370 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=79.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-22090.767 grad(E)=1.499 E(BOND)=704.718 E(ANGL)=250.227 | | E(DIHE)=2791.929 E(IMPR)=63.190 E(VDW )=1828.024 E(ELEC)=-27813.044 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=79.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-22091.079 grad(E)=1.012 E(BOND)=704.144 E(ANGL)=250.159 | | E(DIHE)=2791.913 E(IMPR)=62.483 E(VDW )=1827.093 E(ELEC)=-27811.066 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=79.582 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.246 grad(E)=0.721 E(BOND)=704.953 E(ANGL)=250.300 | | E(DIHE)=2791.848 E(IMPR)=62.193 E(VDW )=1829.260 E(ELEC)=-27815.947 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=79.509 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22093.379 grad(E)=0.894 E(BOND)=705.340 E(ANGL)=250.437 | | E(DIHE)=2791.831 E(IMPR)=62.400 E(VDW )=1829.960 E(ELEC)=-27817.486 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=79.487 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22095.636 grad(E)=0.657 E(BOND)=705.630 E(ANGL)=250.529 | | E(DIHE)=2791.753 E(IMPR)=61.828 E(VDW )=1832.139 E(ELEC)=-27821.585 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=79.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.811 grad(E)=0.834 E(BOND)=705.936 E(ANGL)=250.687 | | E(DIHE)=2791.729 E(IMPR)=61.908 E(VDW )=1832.957 E(ELEC)=-27823.081 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=79.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22097.786 grad(E)=1.123 E(BOND)=704.967 E(ANGL)=250.074 | | E(DIHE)=2791.655 E(IMPR)=62.139 E(VDW )=1835.658 E(ELEC)=-27826.106 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=79.210 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.795 grad(E)=1.048 E(BOND)=704.995 E(ANGL)=250.090 | | E(DIHE)=2791.659 E(IMPR)=62.051 E(VDW )=1835.478 E(ELEC)=-27825.910 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=79.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.988 grad(E)=1.246 E(BOND)=704.331 E(ANGL)=249.810 | | E(DIHE)=2791.649 E(IMPR)=62.314 E(VDW )=1838.175 E(ELEC)=-27828.916 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=79.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-22099.214 grad(E)=0.840 E(BOND)=704.423 E(ANGL)=249.830 | | E(DIHE)=2791.650 E(IMPR)=61.849 E(VDW )=1837.395 E(ELEC)=-27828.062 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=79.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-22100.596 grad(E)=0.589 E(BOND)=704.098 E(ANGL)=249.753 | | E(DIHE)=2791.673 E(IMPR)=61.586 E(VDW )=1838.720 E(ELEC)=-27830.065 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=79.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.109 grad(E)=0.818 E(BOND)=704.040 E(ANGL)=249.855 | | E(DIHE)=2791.705 E(IMPR)=61.746 E(VDW )=1840.184 E(ELEC)=-27832.233 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=79.005 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22102.295 grad(E)=1.175 E(BOND)=704.091 E(ANGL)=250.227 | | E(DIHE)=2791.569 E(IMPR)=62.053 E(VDW )=1842.953 E(ELEC)=-27836.691 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=78.963 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-22102.449 grad(E)=0.854 E(BOND)=703.995 E(ANGL)=250.074 | | E(DIHE)=2791.601 E(IMPR)=61.681 E(VDW )=1842.244 E(ELEC)=-27835.565 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=78.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.985 grad(E)=0.694 E(BOND)=703.795 E(ANGL)=249.978 | | E(DIHE)=2791.436 E(IMPR)=61.398 E(VDW )=1844.399 E(ELEC)=-27838.477 | | E(HARM)=0.000 E(CDIH)=4.489 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22104.018 grad(E)=0.798 E(BOND)=703.817 E(ANGL)=249.998 | | E(DIHE)=2791.409 E(IMPR)=61.474 E(VDW )=1844.771 E(ELEC)=-27838.972 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=79.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.558 grad(E)=0.789 E(BOND)=703.525 E(ANGL)=249.344 | | E(DIHE)=2791.468 E(IMPR)=61.157 E(VDW )=1847.057 E(ELEC)=-27841.652 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=79.077 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22105.583 grad(E)=0.897 E(BOND)=703.528 E(ANGL)=249.278 | | E(DIHE)=2791.477 E(IMPR)=61.225 E(VDW )=1847.397 E(ELEC)=-27842.044 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=79.088 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.058 grad(E)=0.835 E(BOND)=703.914 E(ANGL)=248.594 | | E(DIHE)=2791.566 E(IMPR)=60.979 E(VDW )=1850.169 E(ELEC)=-27845.945 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=79.193 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.063 grad(E)=0.788 E(BOND)=703.876 E(ANGL)=248.619 | | E(DIHE)=2791.560 E(IMPR)=60.940 E(VDW )=1850.015 E(ELEC)=-27845.732 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=79.187 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.616 grad(E)=0.531 E(BOND)=704.690 E(ANGL)=248.495 | | E(DIHE)=2791.328 E(IMPR)=60.938 E(VDW )=1852.043 E(ELEC)=-27849.803 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=79.256 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22108.846 grad(E)=0.699 E(BOND)=705.329 E(ANGL)=248.555 | | E(DIHE)=2791.204 E(IMPR)=61.224 E(VDW )=1853.198 E(ELEC)=-27852.077 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=79.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-22110.307 grad(E)=0.796 E(BOND)=706.290 E(ANGL)=249.015 | | E(DIHE)=2791.007 E(IMPR)=61.193 E(VDW )=1855.683 E(ELEC)=-27857.247 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=79.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22110.309 grad(E)=0.829 E(BOND)=706.348 E(ANGL)=249.045 | | E(DIHE)=2790.999 E(IMPR)=61.220 E(VDW )=1855.789 E(ELEC)=-27857.465 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=79.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 835240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.840 grad(E)=1.325 E(BOND)=706.954 E(ANGL)=249.295 | | E(DIHE)=2790.921 E(IMPR)=61.682 E(VDW )=1858.467 E(ELEC)=-27861.939 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=79.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22111.203 grad(E)=0.745 E(BOND)=706.634 E(ANGL)=249.146 | | E(DIHE)=2790.950 E(IMPR)=61.086 E(VDW )=1857.416 E(ELEC)=-27860.202 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=79.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-22112.313 grad(E)=0.511 E(BOND)=706.264 E(ANGL)=248.908 | | E(DIHE)=2790.925 E(IMPR)=60.833 E(VDW )=1858.721 E(ELEC)=-27861.699 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=79.315 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.732 grad(E)=0.691 E(BOND)=706.109 E(ANGL)=248.819 | | E(DIHE)=2790.902 E(IMPR)=60.877 E(VDW )=1860.176 E(ELEC)=-27863.333 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=79.275 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22113.971 grad(E)=0.910 E(BOND)=705.903 E(ANGL)=249.049 | | E(DIHE)=2790.731 E(IMPR)=60.841 E(VDW )=1862.365 E(ELEC)=-27866.406 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=79.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22113.975 grad(E)=0.861 E(BOND)=705.899 E(ANGL)=249.026 | | E(DIHE)=2790.740 E(IMPR)=60.803 E(VDW )=1862.247 E(ELEC)=-27866.243 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=79.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22115.161 grad(E)=0.749 E(BOND)=706.190 E(ANGL)=249.501 | | E(DIHE)=2790.616 E(IMPR)=60.660 E(VDW )=1864.186 E(ELEC)=-27869.799 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=79.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22115.164 grad(E)=0.716 E(BOND)=706.166 E(ANGL)=249.472 | | E(DIHE)=2790.621 E(IMPR)=60.634 E(VDW )=1864.100 E(ELEC)=-27869.645 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=79.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.346 grad(E)=0.489 E(BOND)=706.049 E(ANGL)=249.513 | | E(DIHE)=2790.749 E(IMPR)=60.470 E(VDW )=1865.357 E(ELEC)=-27871.977 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=79.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22116.610 grad(E)=0.666 E(BOND)=706.146 E(ANGL)=249.667 | | E(DIHE)=2790.848 E(IMPR)=60.618 E(VDW )=1866.312 E(ELEC)=-27873.712 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=79.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22117.773 grad(E)=0.788 E(BOND)=705.567 E(ANGL)=249.202 | | E(DIHE)=2790.970 E(IMPR)=60.742 E(VDW )=1868.228 E(ELEC)=-27875.985 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=79.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.778 grad(E)=0.739 E(BOND)=705.584 E(ANGL)=249.219 | | E(DIHE)=2790.962 E(IMPR)=60.693 E(VDW )=1868.110 E(ELEC)=-27875.847 | | E(HARM)=0.000 E(CDIH)=4.343 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.372 grad(E)=1.113 E(BOND)=705.042 E(ANGL)=248.735 | | E(DIHE)=2790.950 E(IMPR)=61.107 E(VDW )=1869.856 E(ELEC)=-27877.505 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=79.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22118.561 grad(E)=0.706 E(BOND)=705.162 E(ANGL)=248.853 | | E(DIHE)=2790.953 E(IMPR)=60.697 E(VDW )=1869.276 E(ELEC)=-27876.961 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=79.169 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.574 grad(E)=0.471 E(BOND)=704.960 E(ANGL)=248.659 | | E(DIHE)=2790.876 E(IMPR)=60.420 E(VDW )=1870.289 E(ELEC)=-27878.227 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=79.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22119.798 grad(E)=0.626 E(BOND)=704.971 E(ANGL)=248.621 | | E(DIHE)=2790.823 E(IMPR)=60.444 E(VDW )=1871.052 E(ELEC)=-27879.159 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=79.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22120.913 grad(E)=0.658 E(BOND)=705.316 E(ANGL)=248.755 | | E(DIHE)=2790.865 E(IMPR)=60.365 E(VDW )=1872.423 E(ELEC)=-27882.155 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=79.170 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.936 grad(E)=0.759 E(BOND)=705.418 E(ANGL)=248.807 | | E(DIHE)=2790.873 E(IMPR)=60.427 E(VDW )=1872.653 E(ELEC)=-27882.649 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=79.170 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22121.711 grad(E)=0.881 E(BOND)=706.388 E(ANGL)=249.337 | | E(DIHE)=2791.012 E(IMPR)=60.187 E(VDW )=1874.348 E(ELEC)=-27886.578 | | E(HARM)=0.000 E(CDIH)=4.437 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-22121.798 grad(E)=0.645 E(BOND)=706.105 E(ANGL)=249.175 | | E(DIHE)=2790.978 E(IMPR)=60.063 E(VDW )=1873.934 E(ELEC)=-27885.631 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=79.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.731 grad(E)=0.455 E(BOND)=706.407 E(ANGL)=249.161 | | E(DIHE)=2790.942 E(IMPR)=59.915 E(VDW )=1874.854 E(ELEC)=-27887.513 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=79.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.025 grad(E)=0.642 E(BOND)=706.886 E(ANGL)=249.280 | | E(DIHE)=2790.913 E(IMPR)=60.001 E(VDW )=1875.750 E(ELEC)=-27889.311 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=79.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22123.951 grad(E)=0.857 E(BOND)=707.507 E(ANGL)=248.672 | | E(DIHE)=2790.964 E(IMPR)=60.320 E(VDW )=1877.645 E(ELEC)=-27892.460 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=78.971 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22124.003 grad(E)=0.687 E(BOND)=707.342 E(ANGL)=248.753 | | E(DIHE)=2790.953 E(IMPR)=60.125 E(VDW )=1877.285 E(ELEC)=-27891.871 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=78.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.995 grad(E)=0.601 E(BOND)=707.707 E(ANGL)=248.226 | | E(DIHE)=2790.994 E(IMPR)=60.286 E(VDW )=1878.819 E(ELEC)=-27894.384 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=78.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.995 grad(E)=0.609 E(BOND)=707.715 E(ANGL)=248.221 | | E(DIHE)=2790.994 E(IMPR)=60.295 E(VDW )=1878.840 E(ELEC)=-27894.418 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=78.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22126.026 grad(E)=0.494 E(BOND)=708.121 E(ANGL)=248.265 | | E(DIHE)=2791.088 E(IMPR)=60.206 E(VDW )=1880.083 E(ELEC)=-27897.011 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=78.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22126.159 grad(E)=0.676 E(BOND)=708.447 E(ANGL)=248.362 | | E(DIHE)=2791.138 E(IMPR)=60.336 E(VDW )=1880.724 E(ELEC)=-27898.324 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=78.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-22126.643 grad(E)=1.218 E(BOND)=709.112 E(ANGL)=248.582 | | E(DIHE)=2791.172 E(IMPR)=60.912 E(VDW )=1882.652 E(ELEC)=-27902.129 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=78.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22126.893 grad(E)=0.729 E(BOND)=708.802 E(ANGL)=248.458 | | E(DIHE)=2791.158 E(IMPR)=60.395 E(VDW )=1881.935 E(ELEC)=-27900.731 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=78.713 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.847 grad(E)=0.459 E(BOND)=708.836 E(ANGL)=248.333 | | E(DIHE)=2791.153 E(IMPR)=60.266 E(VDW )=1883.179 E(ELEC)=-27902.714 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=78.728 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22127.940 grad(E)=0.574 E(BOND)=708.934 E(ANGL)=248.334 | | E(DIHE)=2791.153 E(IMPR)=60.369 E(VDW )=1883.713 E(ELEC)=-27903.551 | | E(HARM)=0.000 E(CDIH)=4.372 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.806 grad(E)=0.452 E(BOND)=708.271 E(ANGL)=247.973 | | E(DIHE)=2791.242 E(IMPR)=60.183 E(VDW )=1884.803 E(ELEC)=-27904.439 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=78.770 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22128.917 grad(E)=0.614 E(BOND)=708.032 E(ANGL)=247.853 | | E(DIHE)=2791.289 E(IMPR)=60.231 E(VDW )=1885.365 E(ELEC)=-27904.886 | | E(HARM)=0.000 E(CDIH)=4.411 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22129.529 grad(E)=0.938 E(BOND)=707.276 E(ANGL)=247.760 | | E(DIHE)=2791.240 E(IMPR)=60.480 E(VDW )=1886.956 E(ELEC)=-27906.432 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=78.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22129.629 grad(E)=0.662 E(BOND)=707.432 E(ANGL)=247.754 | | E(DIHE)=2791.252 E(IMPR)=60.236 E(VDW )=1886.519 E(ELEC)=-27906.014 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=78.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.477 grad(E)=0.454 E(BOND)=707.259 E(ANGL)=247.947 | | E(DIHE)=2791.169 E(IMPR)=60.118 E(VDW )=1887.669 E(ELEC)=-27907.827 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=78.895 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.509 grad(E)=0.537 E(BOND)=707.262 E(ANGL)=248.025 | | E(DIHE)=2791.151 E(IMPR)=60.172 E(VDW )=1887.947 E(ELEC)=-27908.257 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=78.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.334 grad(E)=0.388 E(BOND)=707.247 E(ANGL)=248.156 | | E(DIHE)=2791.190 E(IMPR)=60.017 E(VDW )=1888.855 E(ELEC)=-27910.095 | | E(HARM)=0.000 E(CDIH)=4.342 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.505 grad(E)=0.540 E(BOND)=707.370 E(ANGL)=248.338 | | E(DIHE)=2791.221 E(IMPR)=60.068 E(VDW )=1889.506 E(ELEC)=-27911.388 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=78.986 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-22132.306 grad(E)=0.808 E(BOND)=707.024 E(ANGL)=248.248 | | E(DIHE)=2791.086 E(IMPR)=60.207 E(VDW )=1891.192 E(ELEC)=-27913.488 | | E(HARM)=0.000 E(CDIH)=4.422 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.337 grad(E)=0.671 E(BOND)=707.041 E(ANGL)=248.235 | | E(DIHE)=2791.107 E(IMPR)=60.097 E(VDW )=1890.914 E(ELEC)=-27913.147 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=79.000 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22132.886 grad(E)=0.817 E(BOND)=706.992 E(ANGL)=248.091 | | E(DIHE)=2790.969 E(IMPR)=60.229 E(VDW )=1892.334 E(ELEC)=-27914.853 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=78.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.958 grad(E)=0.587 E(BOND)=706.971 E(ANGL)=248.103 | | E(DIHE)=2791.003 E(IMPR)=60.051 E(VDW )=1891.970 E(ELEC)=-27914.421 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=78.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22133.651 grad(E)=0.401 E(BOND)=707.118 E(ANGL)=247.935 | | E(DIHE)=2790.945 E(IMPR)=59.925 E(VDW )=1892.732 E(ELEC)=-27915.597 | | E(HARM)=0.000 E(CDIH)=4.310 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22133.822 grad(E)=0.547 E(BOND)=707.345 E(ANGL)=247.871 | | E(DIHE)=2790.901 E(IMPR)=60.002 E(VDW )=1893.350 E(ELEC)=-27916.533 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=78.970 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22134.419 grad(E)=0.766 E(BOND)=708.167 E(ANGL)=247.693 | | E(DIHE)=2790.962 E(IMPR)=60.118 E(VDW )=1894.475 E(ELEC)=-27919.085 | | E(HARM)=0.000 E(CDIH)=4.307 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22134.445 grad(E)=0.631 E(BOND)=708.005 E(ANGL)=247.707 | | E(DIHE)=2790.951 E(IMPR)=60.020 E(VDW )=1894.284 E(ELEC)=-27918.658 | | E(HARM)=0.000 E(CDIH)=4.299 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.111 grad(E)=0.463 E(BOND)=708.771 E(ANGL)=247.696 | | E(DIHE)=2791.028 E(IMPR)=59.915 E(VDW )=1895.140 E(ELEC)=-27920.954 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=78.922 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22135.114 grad(E)=0.494 E(BOND)=708.839 E(ANGL)=247.702 | | E(DIHE)=2791.035 E(IMPR)=59.933 E(VDW )=1895.204 E(ELEC)=-27921.124 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=78.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.733 grad(E)=0.354 E(BOND)=708.825 E(ANGL)=247.807 | | E(DIHE)=2790.964 E(IMPR)=59.819 E(VDW )=1895.713 E(ELEC)=-27922.079 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=78.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.939 grad(E)=0.505 E(BOND)=708.964 E(ANGL)=248.002 | | E(DIHE)=2790.898 E(IMPR)=59.840 E(VDW )=1896.230 E(ELEC)=-27923.024 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=78.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-22136.426 grad(E)=0.831 E(BOND)=708.555 E(ANGL)=247.806 | | E(DIHE)=2790.785 E(IMPR)=60.186 E(VDW )=1897.220 E(ELEC)=-27924.031 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=78.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-22136.524 grad(E)=0.572 E(BOND)=708.628 E(ANGL)=247.833 | | E(DIHE)=2790.817 E(IMPR)=59.930 E(VDW )=1896.929 E(ELEC)=-27923.741 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=78.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22137.187 grad(E)=0.443 E(BOND)=708.302 E(ANGL)=247.628 | | E(DIHE)=2790.808 E(IMPR)=59.919 E(VDW )=1897.632 E(ELEC)=-27924.532 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=78.684 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.199 grad(E)=0.502 E(BOND)=708.277 E(ANGL)=247.612 | | E(DIHE)=2790.808 E(IMPR)=59.961 E(VDW )=1897.741 E(ELEC)=-27924.651 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=78.673 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22137.707 grad(E)=0.613 E(BOND)=708.215 E(ANGL)=247.857 | | E(DIHE)=2790.766 E(IMPR)=60.056 E(VDW )=1898.394 E(ELEC)=-27926.007 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=78.631 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.707 grad(E)=0.603 E(BOND)=708.215 E(ANGL)=247.853 | | E(DIHE)=2790.767 E(IMPR)=60.050 E(VDW )=1898.384 E(ELEC)=-27925.987 | | E(HARM)=0.000 E(CDIH)=4.380 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.313 grad(E)=0.393 E(BOND)=708.217 E(ANGL)=248.245 | | E(DIHE)=2790.693 E(IMPR)=59.942 E(VDW )=1899.041 E(ELEC)=-27927.395 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=78.596 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22138.336 grad(E)=0.465 E(BOND)=708.250 E(ANGL)=248.360 | | E(DIHE)=2790.676 E(IMPR)=59.977 E(VDW )=1899.199 E(ELEC)=-27927.729 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=78.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.873 grad(E)=0.338 E(BOND)=708.073 E(ANGL)=248.357 | | E(DIHE)=2790.680 E(IMPR)=59.844 E(VDW )=1899.723 E(ELEC)=-27928.449 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=78.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.012 grad(E)=0.480 E(BOND)=708.009 E(ANGL)=248.412 | | E(DIHE)=2790.686 E(IMPR)=59.884 E(VDW )=1900.165 E(ELEC)=-27929.044 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=78.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22139.560 grad(E)=0.632 E(BOND)=707.793 E(ANGL)=248.011 | | E(DIHE)=2790.812 E(IMPR)=59.847 E(VDW )=1901.130 E(ELEC)=-27930.009 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=78.475 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22139.580 grad(E)=0.527 E(BOND)=707.802 E(ANGL)=248.058 | | E(DIHE)=2790.791 E(IMPR)=59.793 E(VDW )=1900.975 E(ELEC)=-27929.857 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=78.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.007 grad(E)=0.627 E(BOND)=707.918 E(ANGL)=247.809 | | E(DIHE)=2790.818 E(IMPR)=59.911 E(VDW )=1901.765 E(ELEC)=-27931.032 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=78.443 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22140.035 grad(E)=0.492 E(BOND)=707.875 E(ANGL)=247.846 | | E(DIHE)=2790.812 E(IMPR)=59.810 E(VDW )=1901.606 E(ELEC)=-27930.799 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=78.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.584 grad(E)=0.321 E(BOND)=708.211 E(ANGL)=247.837 | | E(DIHE)=2790.800 E(IMPR)=59.751 E(VDW )=1902.144 E(ELEC)=-27932.085 | | E(HARM)=0.000 E(CDIH)=4.321 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22140.677 grad(E)=0.418 E(BOND)=708.497 E(ANGL)=247.882 | | E(DIHE)=2790.795 E(IMPR)=59.813 E(VDW )=1902.480 E(ELEC)=-27932.871 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=78.429 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22141.235 grad(E)=0.420 E(BOND)=708.925 E(ANGL)=247.830 | | E(DIHE)=2790.775 E(IMPR)=59.785 E(VDW )=1903.140 E(ELEC)=-27934.475 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=78.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22141.263 grad(E)=0.523 E(BOND)=709.085 E(ANGL)=247.840 | | E(DIHE)=2790.770 E(IMPR)=59.833 E(VDW )=1903.326 E(ELEC)=-27934.920 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=78.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22141.503 grad(E)=0.839 E(BOND)=709.420 E(ANGL)=247.837 | | E(DIHE)=2790.782 E(IMPR)=59.885 E(VDW )=1904.127 E(ELEC)=-27936.450 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=78.495 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22141.632 grad(E)=0.492 E(BOND)=709.264 E(ANGL)=247.817 | | E(DIHE)=2790.776 E(IMPR)=59.708 E(VDW )=1903.827 E(ELEC)=-27935.884 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=78.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.101 grad(E)=0.326 E(BOND)=709.134 E(ANGL)=247.745 | | E(DIHE)=2790.805 E(IMPR)=59.509 E(VDW )=1904.245 E(ELEC)=-27936.420 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=78.505 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.219 grad(E)=0.432 E(BOND)=709.102 E(ANGL)=247.735 | | E(DIHE)=2790.831 E(IMPR)=59.476 E(VDW )=1904.589 E(ELEC)=-27936.852 | | E(HARM)=0.000 E(CDIH)=4.374 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22142.752 grad(E)=0.373 E(BOND)=708.969 E(ANGL)=247.600 | | E(DIHE)=2790.790 E(IMPR)=59.423 E(VDW )=1905.240 E(ELEC)=-27937.662 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=78.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.770 grad(E)=0.444 E(BOND)=708.968 E(ANGL)=247.588 | | E(DIHE)=2790.782 E(IMPR)=59.460 E(VDW )=1905.387 E(ELEC)=-27937.840 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=78.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22143.127 grad(E)=0.683 E(BOND)=708.987 E(ANGL)=247.462 | | E(DIHE)=2790.842 E(IMPR)=59.576 E(VDW )=1906.217 E(ELEC)=-27939.141 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=78.595 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22143.177 grad(E)=0.492 E(BOND)=708.956 E(ANGL)=247.476 | | E(DIHE)=2790.825 E(IMPR)=59.453 E(VDW )=1905.999 E(ELEC)=-27938.803 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=78.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22143.648 grad(E)=0.363 E(BOND)=708.998 E(ANGL)=247.378 | | E(DIHE)=2790.893 E(IMPR)=59.380 E(VDW )=1906.569 E(ELEC)=-27939.853 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=78.610 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22143.659 grad(E)=0.417 E(BOND)=709.025 E(ANGL)=247.374 | | E(DIHE)=2790.906 E(IMPR)=59.405 E(VDW )=1906.674 E(ELEC)=-27940.042 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=78.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.078 grad(E)=0.394 E(BOND)=708.725 E(ANGL)=247.213 | | E(DIHE)=2790.882 E(IMPR)=59.417 E(VDW )=1907.126 E(ELEC)=-27940.446 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=78.627 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22144.095 grad(E)=0.478 E(BOND)=708.672 E(ANGL)=247.187 | | E(DIHE)=2790.877 E(IMPR)=59.468 E(VDW )=1907.236 E(ELEC)=-27940.542 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=78.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.473 grad(E)=0.459 E(BOND)=708.295 E(ANGL)=246.937 | | E(DIHE)=2790.863 E(IMPR)=59.519 E(VDW )=1907.775 E(ELEC)=-27940.872 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=78.648 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22144.480 grad(E)=0.403 E(BOND)=708.328 E(ANGL)=246.959 | | E(DIHE)=2790.864 E(IMPR)=59.482 E(VDW )=1907.712 E(ELEC)=-27940.834 | | E(HARM)=0.000 E(CDIH)=4.363 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.849 grad(E)=0.347 E(BOND)=708.063 E(ANGL)=246.741 | | E(DIHE)=2790.893 E(IMPR)=59.510 E(VDW )=1908.015 E(ELEC)=-27941.079 | | E(HARM)=0.000 E(CDIH)=4.363 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22144.892 grad(E)=0.475 E(BOND)=707.969 E(ANGL)=246.657 | | E(DIHE)=2790.908 E(IMPR)=59.597 E(VDW )=1908.164 E(ELEC)=-27941.197 | | E(HARM)=0.000 E(CDIH)=4.364 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.185 grad(E)=0.543 E(BOND)=707.988 E(ANGL)=246.645 | | E(DIHE)=2790.964 E(IMPR)=59.616 E(VDW )=1908.587 E(ELEC)=-27941.988 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=78.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.212 grad(E)=0.409 E(BOND)=707.968 E(ANGL)=246.637 | | E(DIHE)=2790.951 E(IMPR)=59.548 E(VDW )=1908.491 E(ELEC)=-27941.811 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=78.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.567 grad(E)=0.282 E(BOND)=708.168 E(ANGL)=246.764 | | E(DIHE)=2790.975 E(IMPR)=59.446 E(VDW )=1908.685 E(ELEC)=-27942.571 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=78.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.686 grad(E)=0.379 E(BOND)=708.440 E(ANGL)=246.937 | | E(DIHE)=2791.001 E(IMPR)=59.450 E(VDW )=1908.885 E(ELEC)=-27943.335 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=78.570 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22146.103 grad(E)=0.392 E(BOND)=708.778 E(ANGL)=246.985 | | E(DIHE)=2790.997 E(IMPR)=59.366 E(VDW )=1909.206 E(ELEC)=-27944.262 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=78.501 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.103 grad(E)=0.402 E(BOND)=708.790 E(ANGL)=246.988 | | E(DIHE)=2790.997 E(IMPR)=59.369 E(VDW )=1909.215 E(ELEC)=-27944.288 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=78.499 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22146.375 grad(E)=0.606 E(BOND)=708.971 E(ANGL)=246.724 | | E(DIHE)=2791.071 E(IMPR)=59.394 E(VDW )=1909.463 E(ELEC)=-27944.733 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=78.427 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-22146.413 grad(E)=0.438 E(BOND)=708.904 E(ANGL)=246.779 | | E(DIHE)=2791.051 E(IMPR)=59.317 E(VDW )=1909.397 E(ELEC)=-27944.619 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=78.445 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.770 grad(E)=0.320 E(BOND)=709.088 E(ANGL)=246.560 | | E(DIHE)=2791.142 E(IMPR)=59.156 E(VDW )=1909.577 E(ELEC)=-27945.005 | | E(HARM)=0.000 E(CDIH)=4.318 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.779 grad(E)=0.367 E(BOND)=709.134 E(ANGL)=246.529 | | E(DIHE)=2791.159 E(IMPR)=59.158 E(VDW )=1909.611 E(ELEC)=-27945.074 | | E(HARM)=0.000 E(CDIH)=4.320 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22147.151 grad(E)=0.271 E(BOND)=709.317 E(ANGL)=246.550 | | E(DIHE)=2791.158 E(IMPR)=59.122 E(VDW )=1909.730 E(ELEC)=-27945.675 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=78.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-22147.241 grad(E)=0.383 E(BOND)=709.528 E(ANGL)=246.611 | | E(DIHE)=2791.159 E(IMPR)=59.174 E(VDW )=1909.828 E(ELEC)=-27946.147 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=78.313 | | 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= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-22147.366 grad(E)=0.828 E(BOND)=709.715 E(ANGL)=246.842 | | E(DIHE)=2791.122 E(IMPR)=59.616 E(VDW )=1909.931 E(ELEC)=-27947.111 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=78.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0002 ----------------------- | Etotal =-22147.509 grad(E)=0.453 E(BOND)=709.606 E(ANGL)=246.724 | | E(DIHE)=2791.137 E(IMPR)=59.290 E(VDW )=1909.885 E(ELEC)=-27946.706 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=78.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-22147.837 grad(E)=0.291 E(BOND)=709.557 E(ANGL)=246.816 | | E(DIHE)=2791.131 E(IMPR)=59.318 E(VDW )=1909.891 E(ELEC)=-27947.075 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=78.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.854 grad(E)=0.348 E(BOND)=709.563 E(ANGL)=246.856 | | E(DIHE)=2791.129 E(IMPR)=59.368 E(VDW )=1909.894 E(ELEC)=-27947.182 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=78.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.131 grad(E)=0.278 E(BOND)=709.283 E(ANGL)=246.796 | | E(DIHE)=2791.168 E(IMPR)=59.307 E(VDW )=1909.850 E(ELEC)=-27947.058 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=78.222 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22148.175 grad(E)=0.387 E(BOND)=709.147 E(ANGL)=246.779 | | E(DIHE)=2791.191 E(IMPR)=59.339 E(VDW )=1909.825 E(ELEC)=-27946.983 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=78.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.474 grad(E)=0.391 E(BOND)=708.690 E(ANGL)=246.820 | | E(DIHE)=2791.215 E(IMPR)=59.249 E(VDW )=1909.729 E(ELEC)=-27946.674 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=78.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.476 grad(E)=0.365 E(BOND)=708.715 E(ANGL)=246.815 | | E(DIHE)=2791.213 E(IMPR)=59.242 E(VDW )=1909.735 E(ELEC)=-27946.694 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=78.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.804 grad(E)=0.284 E(BOND)=708.523 E(ANGL)=247.029 | | E(DIHE)=2791.206 E(IMPR)=59.147 E(VDW )=1909.630 E(ELEC)=-27946.764 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=78.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22148.824 grad(E)=0.352 E(BOND)=708.484 E(ANGL)=247.111 | | E(DIHE)=2791.205 E(IMPR)=59.161 E(VDW )=1909.599 E(ELEC)=-27946.786 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=78.147 | | 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 | ------------------------------------------------------------------------------- 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= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.796 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.263 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.223 E(NOE)= 2.483 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.249 E(NOE)= 3.092 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.596 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.246 E(NOE)= 3.029 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.716 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.154 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.796 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.216 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.626 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.941 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.810 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 173 ========== set-i-atoms 116 GLN HA set-j-atoms 119 ILE HN R= 3.314 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.910 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.359 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.189 E(NOE)= 1.780 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.801 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.877 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.167 E(NOE)= 1.397 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.263 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.223 E(NOE)= 2.483 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.657 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.484 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.617 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.383 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.173 E(NOE)= 1.502 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.249 E(NOE)= 3.092 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.153 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.596 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.246 E(NOE)= 3.029 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.117 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.209 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.109 E(NOE)= 0.596 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.326293E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.614 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.614420 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 C | 40 N ) 1.272 1.329 -0.057 0.801 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.949 250.000 ( 97 C | 98 N ) 1.278 1.329 -0.051 0.653 250.000 ( 111 N | 111 CA ) 1.403 1.458 -0.055 0.743 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189394E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 101.979 108.051 -6.072 0.561 50.000 ( 4 HA | 4 CA | 4 C ) 103.561 108.991 -5.431 0.449 50.000 ( 9 N | 9 CA | 9 C ) 105.638 111.140 -5.501 2.305 250.000 ( 25 HN | 25 N | 25 CA ) 112.426 119.237 -6.810 0.706 50.000 ( 30 HN | 30 N | 30 CA ) 114.235 119.237 -5.002 0.381 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.068 109.283 -5.215 0.414 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.199 109.283 -6.084 0.564 50.000 ( 38 HN | 38 N | 38 CA ) 113.611 119.237 -5.625 0.482 50.000 ( 38 CB | 38 CG | 38 HG2 ) 100.267 108.724 -8.457 1.089 50.000 ( 38 HG2 | 38 CG | 38 CD ) 115.007 108.724 6.284 0.601 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.434 108.693 5.741 0.502 50.000 ( 40 N | 40 CA | 40 C ) 105.851 111.140 -5.288 2.130 250.000 ( 42 HB | 42 CB | 42 CG1 ) 102.352 108.128 -5.776 0.508 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.782 109.500 -7.718 0.907 50.000 ( 50 N | 50 CA | 50 HA ) 102.285 108.051 -5.766 0.506 50.000 ( 50 HA | 50 CA | 50 C ) 103.879 108.991 -5.113 0.398 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.967 120.002 -5.035 0.386 50.000 ( 80 HN | 80 N | 80 CA ) 114.075 119.237 -5.162 0.406 50.000 ( 97 HN | 97 N | 97 CA ) 114.061 119.237 -5.176 0.408 50.000 ( 100 N | 100 CA | 100 HA ) 100.862 108.051 -7.188 0.787 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.974 109.283 -5.310 0.429 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.998 109.283 -7.285 0.808 50.000 ( 123 HN | 123 N | 123 CA ) 113.744 119.237 -5.493 0.460 50.000 ( 123 CB | 123 CG | 123 HG ) 101.622 109.249 -7.627 0.886 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.066 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06595 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.173 180.000 -7.827 1.866 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 171.225 180.000 8.775 2.345 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -174.832 180.000 -5.168 0.813 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.891 180.000 5.109 0.795 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.762 180.000 -8.238 2.067 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.060 180.000 5.940 1.075 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.089 180.000 -5.911 1.064 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.943 180.000 5.057 0.779 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.403 180.000 -7.597 1.758 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.227 180.000 -6.773 1.397 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.969 180.000 -5.031 0.771 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.798 180.000 -5.202 0.824 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 172.535 180.000 7.465 1.698 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.224 180.000 -5.776 1.016 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) -174.260 180.000 -5.740 1.004 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.213 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21332 (real) X-PLOR> evaluate ($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 5956 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5956 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 200603 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4505.328 grad(E)=2.308 E(BOND)=62.280 E(ANGL)=195.886 | | E(DIHE)=558.241 E(IMPR)=59.161 E(VDW )=-529.719 E(ELEC)=-4933.579 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=78.147 | | 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 | ------------------------------------------------------------------------------- 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 5956 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_3.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= 5956 current= 0 HEAP: maximum use= 2772220 current use= 822672 X-PLOR: total CPU time= 3452.0499 s X-PLOR: entry time at 16:31:36 10-Sep-04 X-PLOR: exit time at 17:29:08 10-Sep-04